hERG_validation_descriptors.csv

SubstanceID,SMILES,Outcome,Score,Percent,Aromatic Atoms Count,Bond Polarizabilities,VABC Volume Descriptor,Hydrogen Bond Acceptors,Hydrogen Bond Donors,Rotatable Bonds Count,Topological Polar Surface Area,Molecular Weight,XLogP,Formal Charge,SP3 Character,Eccentric Connectivity Index,Amine
10319114,COc1nc(nc2c1ncn2C3CC(C(O3)CO)O)N,Inactive,12,12.0105,9,25.510105,219.5417865,7,3,7,128.54,281.112404,-0.173,0,0.171428571,328,0
10319115,CC1(c2ccccc2N(c3ccccc31)CCCN(C)C)C,Active,34,34.8817,12,32.383382,301.7815433,2,0,8,6.48,294.2095988,5.207,0,0.166666667,349,0
10319116,CC(C)N(CC(=O)O)CC(=O)O,Inactive,7,7.91273,0,18.107691,170.5131007,5,2,9,77.84,175.0844579,-0.29,0,0.2,101,0
10319117,CN(C)Cc1c(ccc(c1)C(F)(F)F)C(c2ccccc2)(c3ccccc3)O,Active,21,21.7186,18,29.639554,350.8562641,2,1,12,23.47,385.165349,5.429,0,0.1,468,0
10319118,C[N+]1(CCOC(C1)(c2ccccc2)O)C,Inactive,17,17.6859,6,24.233726,202.4814237,2,1,4,29.46,208.1337538,0.4,1,0.181818182,175,0
10319119,Cc1ccc(cc1)S(=O)(=O)OC2CN3CCC2CC3,Inactive,2,2.17725,6,31.142933,250.6979556,4,0,4,54.99,281.1085645,1.439,0,0.210526316,323,0
10319123,COc1c(c(c(c(c1)C(=O)O)[N+](=O)[O-])OC)OC,Active,23,23.8804,6,19.987277,217.6058999,2,1,10,108.13,257.0535517,1.006,0,0.103448276,200,0
10319124,CC(=O)Nc1ccc(cc1)S(=O)(=O)N=S(C)C,Inactive,14,14.2101,6,28.138898,233.0962601,5,1,6,103.19,274.0445843,1.325,0,0.096774194,253,0
10319125,CC1CCOC1(C)OCCC(C)C(=O)C,Active,22,-22.8274,0,28.840554,227.4860369,3,0,9,35.53,214.1568946,1.68,0,0.297297297,196,0
10319126,c1ccc(cc1)SCCCN2C(=O)c3ccccc3C2=O,Active,23,23.2314,12,22.574105,269.7133893,3,0,5,62.68,297.0823497,3.981,0,0.083333333,441,0
10319127,c1ccc(cc1)C(c2c(c3c(cccn3)cc2)O)Nc4ccc(cc4)C(=O)O,Inactive,7,-7.79948,22,22.615726,330.0649664,4,3,7,82.45,370.1317424,4.265,0,0.02173913,610,0
10319128,c1cc(cc(c1)CC(C(=O)O)Br)C(=O)O,Inactive,12,12.451,6,13.044863,199.5220785,4,2,7,74.6,271.9684209,1.848,0,0.083333333,185,0
10319129,c1ccc(cc1)C(c2c(c3c(cccn3)cc2)O)Nc4ccccc4C(=O)O,Inactive,0,-0.377354,22,22.615726,330.0649664,4,3,7,82.45,370.1317424,4.694,0,0.02173913,532,0
10319130,c1ccc(cc1)NC(c2ccc(cc2)[N+](=O)[O-])c3c(c4c(cccn4)cc3)O,Inactive,11,11.2246,22,21.820519,323.765742,2,2,7,88.29,371.1269914,4.542,0,0.022222222,563,0
10319131,c1ccc(cc1)C=C(CC(=O)O)C(=O)O,Inactive,18,-18.2898,6,12.84807,194.8979855,4,2,6,74.6,206.0579088,1.291,0,0.04,187,0
10319132,c1ccc2c(c1)ccc(n2)C=Nc3cc4ccccc4nc3,Inactive,18,18.7105,20,18.171691,248.1435667,3,0,2,38.14,283.1109474,3.671,0,0,506,0
10319133,Cc1nc(c(c(=O)[nH]1)O)CN2CCCCC2,Active,28,-28.2089,6,23.502519,216.7607301,2,2,4,69.22,223.1320768,1.246,0,0.212121212,217,0
10319134,c1ccc2c(c1)C(=O)N(C2=O)OCCSC(=N)N,Inactive,2,-2.20629,6,18.137277,225.2506048,4,2,6,121.78,265.0521122,1.199,0,0.068965517,299,0
10319135,C(Cc1nc(nc(n1)N)N)Cc2nc(nc(n2)N)N,Inactive,14,14.3632,12,20.584898,211.8562528,10,4,8,181.42,262.1402904,-2.12,0,0.090909091,328,0
10319136,C(CCc1nc(nc(n1)N)N)Cc2nc(nc(n2)N)N,Inactive,8,8.11259,12,22.771312,229.1522374,10,4,9,181.42,276.1559405,-1.762,0,0.111111111,380,0
10319137,C(c1nc(nc(n1)N)N)C(=O)O,Inactive,12,-12.0075,6,11.250449,133.7983428,7,3,5,128.01,169.0599745,-1.763,0,0.052631579,114,0
10319138,c1cc(c(nc1)SCC(=O)O)[N+](=O)[O-],Active,20,-20.1974,6,12.373242,168.8530502,3,1,6,118.63,214.0048277,0.61,0,0.05,157,0
10319139,CN(c1ccc(cc1)C=Cc2ccnc3ccccc23)N=O,Inactive,18,18.6941,16,19.336105,265.5307262,2,0,5,45.56,289.1215121,4.028,0,0.027027027,483,0
10319140,C1CC(N(C1)Cc2cc3ccccc3c4ccccc42)C(=O)O,Inactive,1,-1.84517,14,23.708933,279.8358604,3,1,4,40.54,305.1415788,4.296,0,0.119047619,403,0
10319141,C1CC2CN(C(C1)O2)CCCN3CCOCC3,Inactive,15,-15.4584,0,34.028968,235.9088566,4,0,4,24.94,240.183778,0.549,0,0.317073171,307,0
10319143,c1c(nns1)-c2c(nns2)C(=O)O,Inactive,13,-13.4519,10,10.344414,133.9267133,6,1,3,145.34,213.9619173,0.628,0,0,132,0
10319144,CN(C)c1cc2c(cc1)[nH+]c-3c(cc(=O)c(c3o2)O)C(=O)O,Inactive,2,-2.37601,14,20.683691,266.1980656,3,3,6,105.12,301.0824465,4.184,1,0.057142857,363,0
10319145,C1N2CN3CN1C[N+](C2)(C3)Cc4ccccc4,Inactive,14,-14.8945,6,29.350933,210.4743181,3,0,2,9.72,231.1609716,1.333,1,0.194444444,258,0
10319146,CCC1C2Cc3c(C1(CCN2C)CC)cc(cc3)O,Inactive,1,1.71356,12,39.013831,405.9891543,4,3,10,81,411.2409585,4.089,0,0.19047619,242,0
10319147,CCN(CC(=O)O)CC(=O)O,Inactive,4,4.66986,0,15.921277,153.2171161,5,2,8,77.84,161.0688078,-0.75,0,0.181818182,92,0
10319148,CN(Cc1cccc2ccccc21)Cc3cccc4ccccc43,Inactive,11,-11.4673,20,24.937347,297.9704435,1,0,5,3.24,311.1673997,6.015,0,0.066666667,511,0
10319149,Cc1cc(c(cc1)N=Nc2c3ccc(cc3cc(c2O)S(=O)(=O)O)S(=O)(=O)O)C,Inactive,2,2.3342,16,31.763312,346.929833,8,3,9,170.45,436.0398929,4.138,0,0.044444444,614,0
10319150,c1ccc2c(c1)C(OS2(=O)=O)(c3ccc(cc3)O)c4ccc(cc4)O,Inactive,4,4.18576,18,23.696898,293.786361,3,2,4,92.21,354.0561945,3.002,0,0.025641026,409,0
10319151,C1=CC(=N)C=CC1=C(c2ccc(cc2)N)c3ccc(cc3)N,Inactive,9,9.77401,12,17.264519,284.9364841,3,3,4,75.89,287.1422475,3.34,0,0,360,0
10319152,CC1=CC(=C(c2cc(c(cc2)O)C)c3ccccc3C(=O)O)C=CC1=O,Active,30,30.9186,12,21.593726,336.3586055,3,2,7,74.6,346.1205091,4.184,0,0.045454545,424,0
10319153,CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O,Inactive,14,14.3372,0,34.71221,358.3880584,5,3,7,94.83,362.2093241,0.553,0,0.303571429,496,0
10319155,COc1c(cc(c(c1)CC(=O)c2c[nH]c3ccccc32)Cl)OC,Inactive,4,-4.24574,15,23.361312,281.6016443,1,1,8,51.32,329.0818711,4.112,0,0.076923077,458,0
10319156,C1CCC(C1)(C(=O)O)Nc2ccc(cc2)S(=O)(=O)N,Inactive,19,19.4168,6,24.925312,245.6129733,6,3,6,117.87,284.083078,-1.645,0,0.142857143,289,0
10319157,C1CCC(C1)(C#N)Nc2ccc(cc2)-c3ccc(cc3)NC4(CCCC4)C#N,Inactive,3,-3.75933,12,31.063382,370.0567087,4,2,5,71.64,370.2157468,4.264,0,0.185185185,736,0
10319158,c1ccc(cc1)N(CC(=O)O)CC(=O)O,Active,27,-27.6841,6,15.921277,191.2352198,5,2,7,77.84,209.0688078,0.995,0,0.076923077,166,0
10319159,c1cc2c(c(c1)[N+](=O)[O-])C(=O)N(C2=O)c3ncn[nH]3,Active,24,24.2008,11,12.598035,191.6999671,5,1,3,122.09,259.0341536,0.997,0,0,256,0
10319160,c1ccc(c(c1)C(=O)O)NCCC(=O)O,Inactive,3,3.34876,6,14.601277,191.2352198,5,3,7,86.63,209.0688078,1.681,0,0.076923077,193,0
10319161,Cc1ccc(cc1)S(=O)(=O)Nc2ccccc2C(=O)c3cc(c(cc3)C)C,Inactive,5,-5.17969,18,31.051347,348.8106217,4,1,8,71.62,379.1242145,6.009,0,0.0625,601,0
10319162,CC(C)(C)CC(C)(C)c1cc(c(cc1)O)C[N+](C)(C)[O-],Inactive,12,-12.0863,6,33.981003,299.9995761,0,1,14,43.29,279.2198292,4.755,0,0.224489796,280,0
10319163,c1cc(cnc1)C(=O)Nc2ccc(cc2)S(=O)(=O)c3ccc(cc3)N,Inactive,12,12.7471,18,25.152105,301.6202036,6,2,5,110.53,353.0834123,1.397,0,0,609,0
10319164,CC(C)(C)CC(C)(C)c1cc(c(c(c1)O)O)CN2CCCCC2,Inactive,14,-14.1178,6,38.055831,339.5310713,1,2,12,43.7,319.2511293,6.055,0,0.25,402,0
10319165,c1n[nH]c(n1)NC=O,Inactive,3,-3.78859,5,7.970828,82.05584531,4,2,1,70.67,112.0385107,-0.126,0,0,64,0
10319166,c1ccc2c(c1)c3c(s2)ccc(c3)C(=O)CCC(=O)O,Inactive,5,-5.18445,13,17.314484,239.3108712,3,1,5,82.61,284.0507152,3.382,0,0.0625,365,0
10319167,Cn1c2c(c(=O)n(c1=O)C)[nH]c(n2)CS(=O)(=O)Cc3nc4c([nH]3)c(=O)n(c(=O)n4C)C,Inactive,2,-2.71967,18,41.865726,352.1991742,4,2,8,187.88,450.1070013,4.026,0,0.12244898,750,0
10319169,C1C(Nc2c(N1)nc([nH]c2=O)N)CCNc3ccc(cc3)C(=O)O,Inactive,0,-0.279081,12,24.893726,293.9228824,7,6,7,145.16,330.1440384,1.393,0,0.095238095,599,0
10319170,c1ccc2c(c1)C(=O)N(C2=O)C(Cc3cc(c(cc3)O)[N+](=O)[O-])C(=O)O,Inactive,10,-10.2065,12,19.228484,300.8793416,5,2,8,138.05,356.0644507,2.831,0,0.052631579,483,0
10319171,CC(=CCNc1ncnc2c1[nH]cn2)C,Inactive,6,-6.49722,9,19.491691,176.8048951,4,2,5,66.49,203.1170954,1.327,0,0.107142857,209,0
10319172,c1(=O)c(=S)[nH][nH]c(=O)[nH]1,Inactive,4,4.97193,6,6.995621,109.2583359,0,3,0,113.6,144.9945973,0.787,0,0,67,0
10319173,C(C(=O)O)Sc1n[nH]c(=O)[nH]c1=O,Inactive,18,-18.9185,6,11.940035,158.7942998,3,3,4,141.21,203.0000766,-1.061,0,0.055555556,155,0
10319174,CCCCNS(=O)(=O)c1n[nH]c(=O)[nH]c1=O,Inactive,14,-14.2203,6,23.490484,207.019488,4,3,6,133.16,248.0579259,1.424,0,0.142857143,232,0
10319175,Cc1cc(c(cc1CN2CCCCC2)C(C)C)O,Inactive,2,2.24788,6,29.310175,261.5569061,1,1,7,23.47,247.1936144,3.862,0,0.23255814,268,0
10319177,CCC1CN(C2Cc3c(C(=O)CC1C2C(=O)OC)[nH]c4ccccc34)C,Inactive,0,-0.766523,9,34.895382,333.0917494,4,1,6,62.4,354.1943427,3.265,0,0.211538462,449,0
10319178,Cc1cc2c(cc1C)nc3c(n2)c4cc(cc(c4[nH]3)Cl)Cl,Inactive,2,-2.06397,17,16.165277,234.5871245,2,1,4,41.57,315.0330027,5.406,0,0.0625,357,0
10319179,CN(C)CCSS(=O)(=O)O,Inactive,7,-7.65903,0,20.481277,152.1258856,4,1,7,91.29,185.0180352,-0.794,0,0.19047619,87,0
10319180,CNS(=O)(=O)c1ccccc1C(=N)c2ccccc2,Inactive,2,2.10583,12,22.440898,243.815113,4,2,5,78.4,274.0775987,2.831,0,0.03030303,275,0
10319181,c1ccc(cc1)N=NC(C(=N)N)C(=O)N,Inactive,5,5.55312,6,12.983277,188.9191372,6,3,5,117.68,205.09636,0.47,0,0.038461538,193,0
10319182,CC(=O)NC(Cc1ccc(cc1)O)C(=O)O,Inactive,8,-8.50272,6,16.787691,208.5312044,4,3,7,86.63,223.0844579,0.657,0,0.103448276,221,0
10319184,c1ccc2c(c1)C(=O)C(C2(O)O)(C3(C(=O)c4ccccc4C3(O)O)O)O,Inactive,0,-0.501645,12,17.220898,297.8884912,8,6,7,155.52,358.0688674,0.491,0,0.1,398,0
10319185,c1cc(ccc1-c2ccc(cc2)[As](=O)(O)O)S(=O)(=O)N,Inactive,11,-11.4108,12,30.092484,249.1536001,6,3,6,126.07,356.965215,2.145,0,0,356,0
10319186,CN(CCC(=O)O)S(=O)(=O)c1ccccc1,Active,22,-22.0162,6,23.625691,212.3807025,5,1,7,83.06,243.0565289,0.65,0,0.103448276,217,0
10319187,C1CC(N(C1)Cc2cc3c(cc2)OCO3)C(=O)O,Inactive,2,2.97209,6,23.168105,221.0467149,3,1,4,59,249.100108,1.253,0,0.181818182,287,0
10319188,C1CCN(CC1)CCC(=O)c2csc3ccccc32,Inactive,6,6.39855,9,25.988933,251.5365541,2,0,4,48.55,273.1187352,3.139,0,0.184210526,359,0
10319189,CC(=O)C1C(CC2C1(C(=O)CC3C2CCC4C3(CCC(C4)OC(=O)C)C)C)N5CC5,Inactive,2,2.23008,0,47.218659,417.4220718,5,0,8,63.45,415.2722587,3.257,0,0.328358209,666,0
10319190,CC12CCC3C(C1CCC2C(=O)Cn4cnc5c4ncnc5SC)CCC6=CC(=O)CCC36C,Inactive,6,6.33579,9,47.305038,441.2305988,5,0,7,103.04,478.2402473,5.175,0,0.264705882,981,0
10319191,Cc1cc2cc3c([nH]c(=O)[nH]c3=O)nc2cc1C,Active,26,-26.0306,14,16.581277,206.6504059,1,2,2,78.61,241.0851266,2.364,0,0.068965517,269,0
10319192,c1nc2c([nH]1)c(nc(n2)N)N,Inactive,5,5.98624,15,26.472105,290.5878516,12,7,7,252.8,385.0804522,-1.37,0,0,95,0
10319193,CC1(CCC(c2c1ccc(c2Cc3c(ccc4c3C(CCC4(C)C)(C)C)O)O)(C)C)C,Inactive,7,-7.5157,12,43.72828,440.6758792,0,2,12,40.46,420.3028305,9.553,0,0.23943662,550,0
10319194,CC(=O)c1c(c(c(cc1)O)CN(C2CCCCC2)C3CCCCC3)O,Inactive,1,1.79533,6,36.827417,350.6243652,2,2,8,60.77,345.2303939,4.923,0,0.25,427,0
10319196,Cc1cc(nc2c1cc(cc2)Cc3cc4c(cc3)nc(cc4C)Cl)Cl,Inactive,16,-16.7001,20,20.971312,304.79737,2,0,6,25.78,366.0690539,6.49,0,0.073170732,592,0
10319197,Cc1cc(=O)[nH]c2c1cc(cc2)Cc3cc(c(cc3)OC)S(=O)(=O)O,Inactive,0,0.212279,16,28.594519,313.380054,3,2,7,104.84,359.0827436,3.083,0,0.071428571,536,0
10319199,C1CC(N(C1)Cc2cc3c(cc2)OCO3)C(=O)N,Inactive,14,-14.4142,6,23.601312,223.2532484,3,1,3,64.79,248.1160924,0.525,0,0.176470588,287,0
10319200,C1Oc2c(O1)cc(cc2)C=Nc3cc4c(cc3)c5ccccc5c(=O)o4,Inactive,4,-4.15184,20,22.237691,294.4464636,1,0,2,61.03,343.0844579,4.759,0,0.025641026,655,0
10319201,Cc1cc(=O)[nH]c2c1cc(cc2)Cc3ccc(cc3)NC(=O)C,Inactive,0,0.318259,16,22.913726,294.156636,2,2,5,61.96,306.1368278,3.828,0,0.073170732,527,0
10319202,CC1(N=C(N=C(N1c2cc(ccc2)OCc3cc(ccc3)N)N)N)C,Inactive,4,4.96125,12,28.606554,314.6939242,6,3,9,115.25,338.1855093,2.32,0,0.085106383,539,0
10319203,CC1(N=C(N=C(N1c2cc(ccc2)OCc3cc(ccc3)[N+](=O)[O-])N)N)C,Inactive,1,-1.09564,12,28.33614,329.6379189,5,2,10,132.37,368.1596885,3.029,0,0.085106383,623,0
10319204,c1ccc(cc1)C=C(c2ccccc2)S(=O)(=O)O,Inactive,5,-5.31956,18,28.773347,340.0710958,4,2,6,88.77,367.1242145,4.425,0,0.021276596,262,0
10319205,Cc1nc(nc2ccccc12)N,Inactive,1,1.81503,10,11.818863,137.5153901,3,1,2,51.8,159.0796473,1.31,0,0.047619048,117,0
10319207,Cc1c(cc(cc1)C2(CCC(=NN=C3CCC(c4cc(c(cc34)C)C)(C)c5cc(c(cc5)C)C)c6cc(c(cc62)C)C)C)C,Inactive,5,5.60492,24,53.793936,602.3321594,2,0,13,24.72,580.3817495,13.906,0,0.173913043,1412,0
10319208,CSc1ncnc2c1ncn2C3C(OC(C(O3)CO)O)O,Inactive,5,5.26658,9,27.356898,235.8442771,8,3,7,148.05,314.0684905,-0.842,0,0.171428571,346,0
10319209,Cc1c(c(c(c(c1Br)O)C)Br)O,Inactive,12,12.4866,6,22.380898,352.0759258,2,2,10,74.6,585.7625573,4.898,0,0.105263158,102,0
10319210,Cc1c(c(cc(c1)C2(c3ccccc3S(=O)(=O)O2)c4cc(c(c(c4)C(=O)O)O)C)C(=O)O)O,Inactive,2,2.96237,18,29.985726,392.8582889,7,4,10,166.81,470.0671532,3.542,0,0.058823529,553,0
10319211,CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3c4ccc(cc4cc(c3O)S(=O)(=O)[O-])S(=O)(=O)O,Inactive,8,8.17469,16,46.293382,482.3278598,7,2,12,154.81,554.1181432,4.395,0,0.0625,814,0
10319212,c1ccc2c(c1)cccc2-[n+]3c4cc(c5ccccc5c4nc6c3cc(c7ccccc76)N)N,Active,51,51.8822,64,49.441487,724.5286749,5,3,5,111.6,859.3423443,16.423,2,0,692,0
10319213,Cc1nc(c(c(=O)[nH]1)Cc2ccccc2O)-c3ccccc3,Inactive,2,2.03292,18,20.429312,276.8606514,1,2,5,65.98,292.1211778,3.468,0,0.052631579,366,0
10319214,c1ccc(cc1)-c2c(c(=O)[nH]c(=S)[nH]2)Cc3c(ccc4ccccc43)O,Inactive,0,-0.357767,22,20.909312,318.7282532,0,3,4,100.97,360.0932488,5.357,0,0.023809524,494,0
10319215,CC(=O)OC12CC[N+]3(CCCCC3C1=Nc4ccccc24)C,Inactive,0,-0.481833,6,31.977761,287.2682568,3,0,4,38.66,299.175953,1.639,1,0.222222222,311,0
10319217,c1ccc2c(c1)cccc2CSCC(=O)O,Inactive,6,-6.74092,10,16.356484,207.1620667,2,1,5,62.6,232.0558006,3.139,0,0.071428571,238,0
10319218,CC12CCC3C(C1CC(=NO)C2O)CCc4c3ccc(c4)O,Inactive,10,-10.6889,6,25.143761,286.3799527,1,3,4,73.05,301.1677936,3.731,0,0.244444444,399,0
10319219,c1ccc2c(c1)cc(cn2)N=Cc3c(ccc(c3)Cl)O,Inactive,9,9.10999,16,15.085277,237.7895232,2,1,4,45.48,282.0559907,3.695,0,0,381,0
10319220,c1ccnc(c1)NC(=O)C=CC(=O)O,Inactive,5,5.49858,6,12.641656,173.5093099,5,2,4,79.29,192.0534921,0.416,0,0,195,0
10319221,c1cc(cnc1)CNC(=O)C2C3C=CC(C2C(=O)O)O3,Inactive,5,5.65959,6,21.116898,244.0665424,6,2,5,88.52,274.0953569,-0.526,0,0.147058824,355,0
10319222,c1cc(ccc1N)S(=O)(=O)NCc2nccs2,Inactive,17,17.3289,11,22.101277,209.4098762,5,2,5,121.7,269.0292686,-0.031,0,0.035714286,273,0
10319224,CC(=O)n1c2ccccc2nc1COS(=O)(=O)C,Inactive,4,4.86475,9,25.768484,214.78053,5,0,5,86.64,268.0517779,-0.483,0,0.1,239,0
10319225,C1Oc2c(O1)cc(cc2)CC(=O)C(=O)O,Inactive,16,-16.5574,6,14.493656,176.6722276,3,1,4,72.83,208.0371734,0.592,0,0.086956522,201,0
10319226,Cn1c2c(c(=O)n(c1=O)C)n(cn2)CN3CCN(CC3)Cn4cnc5c4c(=O)n(c(=O)n5C)C,Inactive,0,0.774787,18,50.735382,394.930697,4,0,8,130.12,470.2138493,2.664,0,0.166666667,1006,0
10319227,CC1(N=C(N=C(N1c2cccc(c2)C(=O)Nc3ccc(cc3)S(=O)(=O)F)N)N)C,Active,24,24.1238,12,33.367933,354.2145018,9,3,9,151.62,418.1223377,1.851,0,0.0625,710,0
10319228,c1c([nH]cn1)CCNc2ncnc3c2[nH]cn3,Active,31,-31.0001,14,19.285277,172.9054981,5,3,4,95.17,229.1075934,-0.056,0,0.071428571,284,0
10319229,c1cc(cc(c1)SSc2cccc(c2)C(=O)O)C(=O)O,Inactive,4,-4.79474,12,15.12807,255.2746114,4,2,7,125.2,306.0020508,3.702,0,0,364,0
10319230,CC(C(=O)O)SCc1ccccc1,Inactive,3,3.30828,6,16.356484,183.8034889,2,1,6,62.6,196.0558006,2.166,0,0.12,163,0
10319231,c1ccc(cc1)C(c2ccccc2)S(=O)(=O)CC(=O)O,Inactive,0,-0.411222,12,22.738898,256.6980306,4,1,6,79.82,290.0612799,2.142,0,0.058823529,259,0
10319232,Cc1nnc(s1)S(=O)(=O)c2ccc(cc2)N=Nc3c(nc(nc3N)N)N,Inactive,0,-0.732886,17,26.267691,293.4760978,11,3,8,225.1,391.0633627,1.196,0,0.025641026,641,0
10319233,c1c(cc(c(c1Br)N=Nc2c([nH]c(=S)[nH]c2=O)N)Br)S(=O)(=O)N,Inactive,6,6.92431,12,21.219656,295.3847041,6,4,7,200.02,481.8466043,2.797,0,0,442,0
10319234,c1cc2c(ccc(c2nc1)O)N=Nc3c(cc(cc3Br)S(=O)(=O)N)Br,Inactive,16,16.5143,16,21.96807,301.9327066,6,2,7,126.38,483.8840354,3.892,0,0,511,0
10319235,Cc1cc(nc(n1)C)Nc2ccc(cc2)N=Nc3c4cccnc4c(cc3)O,Inactive,7,7.40964,22,25.617726,321.8795846,6,2,7,95.65,370.1542092,4.114,0,0.043478261,741,0
10319236,CC1=NN(C(=O)C1N=Nc2ccc(cc2)S(=O)(=O)N)c3ccccc3,Inactive,14,14.5714,12,26.472105,302.5582135,8,1,6,125.93,357.0895603,2.026,0,0.05,580,0
10319237,CC1=NN(C(=O)C1N=Nc2cc(c(cc2)[As](=O)(O)O)O)c3ccccc3,Active,32,32.8602,12,31.814105,312.5529603,8,3,8,135.15,418.0258411,4.172,0,0.048780488,603,0
10319238,Cn1c(c(c(=O)n(c1=O)C)N=Nc2ccc(cc2)S(=O)(=O)N)N,Active,31,31.0836,12,27.656898,281.690638,6,2,7,163.28,338.0797239,1.713,0,0.054054054,450,0
10319239,c1cc(ccc1CSCc2ccc(cc2)Cl)[N+](=O)[O-],Inactive,3,-3.03498,12,17.074484,248.0294206,0,0,7,68.44,293.0277273,4.715,0,0.064516129,399,0
10319240,CC1CCC2(C3(CC4(C5(C(C(C3(C5(C2(C1O)O4)O)O)OC(=O)c6ccc[nH]6)(C(C)C)O)C)O)C)O,Inactive,2,2.44836,5,43.712245,438.1167466,9,7,15,172.7,493.2311817,0.161,0,0.285714286,647,0
10319241,CC(CO)(CO)N=Cc1cc(cc(c1O)I)I,Inactive,5,5.00103,6,22.711691,252.9310397,3,3,10,73.05,460.8984893,2.451,0,0.133333333,219,0
10319242,c1ccc(cc1)C(=N)CC(=O)Nc2ccccn2,Active,21,-21.7913,12,17.149691,224.8761638,4,2,4,65.84,239.105862,2.338,0,0.032258065,324,0
10319243,c1cc2c(c(c(cc2Cl)Cl)OCC(=O)O)nc1,Inactive,8,-8.13306,10,12.686449,204.2701958,3,1,6,59.42,270.9802984,2.666,0,0.041666667,222,0
10319244,C1CCC(C(C1)C(=O)NC(=O)N)C(=O)O,Active,24,-24.9314,0,18.178898,201.1089127,6,3,3,109.49,214.0953569,0.036,0,0.206896552,166,0
10319245,CC12CCC3C(C1CCC2C(=O)Cn4cnc5c4[nH]cnc5=S)CCC6=CC(=O)CCC36C,Inactive,12,12.0587,9,43.318624,434.8346142,4,1,5,112.73,464.2245973,5.282,0,0.261538462,906,0
10319246,CN(Cc1c(c(=O)cc(o1)CO)O)CC(=O)O,Active,29,-29.809,6,20.023691,222.3521319,4,3,9,111.21,243.0742871,-0.835,0,0.133333333,234,0
10319247,COc1cc(cc(c1O)O)-c2c(cc3c(cc(cc3[o+]2)O)O)O,Inactive,0,-0.253549,22,25.560933,370.6874942,2,6,10,147.68,439.1029072,5.009,1,0.019607843,389,0
10319248,c1ccc2c(c1)C(=O)c3c(C2=O)c(c(cc3)N4C(=O)c5ccccc5C4=O)-c6c(ccc7c6C(=O)c8ccccc8C7=O)N9C(=O)c%10ccccc%10C9=O,Inactive,15,15.5115,36,33.48814,604.382603,10,0,3,143.04,704.1219656,7.49,0,0,1292,0
10319250,c1ccc(cc1)SCCCC(=O)O,Inactive,8,8.70891,6,16.356484,183.8034889,2,1,6,62.6,196.0558006,2.597,0,0.12,184,0
10319251,c1cc(ccc1C(=O)O)-n2nc3c(nc(nc3n2)N)N,Inactive,14,14.615,15,14.096863,202.5090187,8,3,5,145.83,271.0817725,1.429,0,0,367,0
10319252,c1nc2c([nH]1)c(ncn2)NCCO,Inactive,3,3.3222,9,15.118863,136.3436266,5,3,4,86.72,179.0807099,-0.583,0,0.090909091,158,0
10319254,CC(C)CCNc1ncnc2c1cn[nH]2,Inactive,0,0.815522,9,20.358105,179.4413538,4,2,6,66.49,205.1327455,2.815,0,0.166666667,209,0
10319255,C(Nc1c(nc([n+](c1N)[O-])N)N)O,Inactive,6,-6.47771,6,12.55007,147.4315617,6,5,7,150.15,186.0865236,-0.041,0,0.043478261,131,0
10319256,CC1CCN(CC1)CC(=O)N2c3ccccc3Sc4cc5ccccc5cc42,Inactive,14,14.0283,16,33.434968,354.7424391,3,0,3,48.85,388.1609344,5.32,0,0.134615385,625,0
10319257,CN1CCN(CC1)CC(=O)N2c3ccccc3Sc4cc5ccccc5cc42,Active,52,52.7492,16,34.321761,348.4432147,4,0,3,52.09,389.1561834,3.591,0,0.117647059,625,0
10319258,CN(Cc1ccccc1)Cn2ccnc2,Inactive,5,-5.9657,11,21.678105,189.4033439,2,0,5,21.06,201.1265975,1.966,0,0.1,228,0
10319259,C1CN(CCN1Cc2ncc[nH]2)Cc3ncc[nH]3,Inactive,1,1.73831,10,27.597726,212.6736246,4,2,4,63.84,246.1592946,-0.974,0,0.166666667,344,0
10319260,C1COCCN1Cc2ncc[nH]2,Inactive,2,2.23493,5,20.087691,147.8190082,3,1,2,41.15,167.105862,-0.677,0,0.2,145,0
10319261,CCCCN(c1ccccc1)c2ncnc3c2cnn3C,Inactive,9,-9.85091,15,27.370933,252.0514267,4,0,7,46.84,281.1640456,4.241,0,0.125,321,0
10319262,c1ccc(cc1)-c2c(c(c([nH]2)-c3nccc4ccccc43)C(=O)O)S(=O)(=O)O,Inactive,1,-1.07551,21,24.718898,316.9029487,6,3,6,128.73,394.0623425,4.626,0,0,514,0
10319263,Cn1c2c(cn1)c(nc(n2)Nc3cc(ccc3)Cl)Nc4cc(ccc4)Cl,Inactive,12,12.7148,21,22.084898,296.8964569,5,2,7,67.66,384.0656998,5.512,0,0.025,532,0
10319264,Cc1ccc(cc1)-c2c(oc(n2)-c3nccc4ccccc43)-c5ccccc5,Inactive,1,-1.74836,27,24.233726,321.1835648,2,0,4,38.92,362.1419132,6.562,0,0.02173913,585,0
10319265,c1ccc(cc1)C(=O)CC2C=Cc3ccccc3N2C(=O)c4ccccc4,Inactive,1,1.03582,18,24.666933,338.4739641,3,0,4,37.38,353.1415788,5.047,0,0.043478261,550,0
10319267,CC(=NS(=O)(=O)c1cc(c(cc1)Cl)Cl)OCC(C)(C)C,Active,21,21.2871,6,29.136519,285.9005652,4,0,11,64.11,337.0306198,4.379,0,0.162162162,335,0
10319268,Cc1ncc(c(n1)N)CN=Cc2ccc(cc2)Cl,Inactive,6,6.54638,12,17.931691,227.6342391,4,1,6,64.16,260.0828741,1.845,0,0.064516129,349,0
10319269,C1CN(CCN1Cc2cc(c3cccnc3c2O)Br)c4ccccc4,Inactive,0,-0.596413,16,28.43414,312.3227731,3,1,5,39.6,397.0789744,4.199,0,0.111111111,602,0
10319270,c1ccc2c(c1)C(=O)c3c(C2=O)c(c(cc3Nc4cc(ccc4)S(=O)(=O)N)S(=O)(=O)O)N,Inactive,1,-1.50187,18,30.606105,374.8891863,10,4,7,203.48,473.0351418,1.843,0,0,645,0
10319271,c1ccc2c(c1)C(=Nc3cccc4c3cccn4)C(=O)N2,Inactive,1,-1.09365,16,16.283277,235.8782829,4,1,1,54.35,273.090212,2.346,0,0,373,0
10319272,c1ccc(c(c1)N=Nc2c([nH]c3c2cc(cc3)S(=O)(=O)O)O)[N+](=O)[O-],Inactive,9,-9.29672,15,20.64407,272.4401641,5,3,7,166.63,362.032105,3.19,0,0,471,0
10319273,c1cc(ccc1Cc2ccc(cc2)N=C=O)N=C=O,Active,20,20.0459,24,25.338484,402.5257757,4,0,4,153.42,468.0593653,7.54,0,0.021276596,408,0
10319274,c1cc(ccc1C2N=C(N=C(N2c3ccc(cc3)S(=O)(=O)N)N)N)Cl,Inactive,9,-9.04536,12,25.934105,305.3162889,8,3,7,148.54,378.0665724,1.532,0,0.025,481,0
10319275,c1cnc(nc1)NS(=O)(=O)c2ccc(cc2)N3C(N=C(N=C3N)N)c4ccc(cc4)Cl,Inactive,15,15.5273,18,32.080519,365.327913,10,3,8,160.33,456.0883705,2.201,0,0.020833333,818,0
10319276,c1ccc2c(c1)C(=C(C(=O)C2=O)C(c3ccc(cc3)Cl)C4=C(c5ccccc5C(=O)C4=O)O)O,Inactive,17,17.4912,18,20.650105,409.4712976,6,2,6,108.74,470.0557159,4.65,0,0.020408163,686,0
10319277,c1ccc(cc1)CCC(C2=C(c3ccccc3C(=O)C2=O)O)C4=C(c5ccccc5C(=O)C4=O)O,Inactive,10,10.4412,18,25.69614,428.852199,6,2,7,108.74,464.1259884,4.8,0,0.054545455,721,0
10319278,c1cc(c(cc1N=Nc2c(nc(nc2N)N)N)O)[As](=O)(O)O,Inactive,5,-5.01371,12,26.256484,250.6064826,10,6,9,206.32,369.0166734,2.185,0,0,427,0
10319279,c1cc(c(cc1N=Nc2c(nc(nc2N)N)N)O)C(=O)O,Inactive,12,12.4004,12,14.963277,234.5557041,9,5,8,186.09,289.0923372,1.218,0,0,404,0
10319281,c1n[nH]nc1CC(=NO)C(=O)O,Inactive,7,7.88721,5,8.177242,131.5918093,4,3,5,111.46,170.0439901,0.436,0,0.055555556,117,0
10319282,c1ccc(cc1)NC(CC(=O)O)C(=O)O,Inactive,12,12.5849,6,14.601277,191.2352198,5,3,7,86.63,209.0688078,1.122,0,0.076923077,187,0
10319283,c1ccc(cc1)C2C(=O)N(C(=O)O2)CC(=O)O,Inactive,1,-1.05813,6,16.608863,202.3285137,6,1,4,83.91,235.0480724,0.312,0,0.076923077,241,0
10319287,C1C2(CC3(CC(C2=O)(CC1(C3=O)C(=O)O)C(=O)O)C(=O)O)C(=O)O,Inactive,1,-1.77297,0,18.866484,285.7143822,10,4,8,183.34,340.0430466,-0.206,0,0.222222222,254,0
10319288,C1CC(CCC1=O)(c2ccccc2)c3ccccc3,Inactive,6,-6.02473,12,20.635726,251.3498217,1,0,2,17.07,250.1357652,4.207,0,0.135135135,255,0
10319289,C1C2CC3CC1CC(C2)(C3)C(=O)OCC4C(C(C(O4)n5ccc(nc5=O)N)O)O,Inactive,8,-8.7133,6,37.904589,367.8796637,7,3,8,136.9,405.1899856,2.284,0,0.267857143,724,0
10319290,c1cc(cc(c1)OCc2c(c(nc(n2)N)N)-c3ccc(cc3)Cl)N,Inactive,5,5.51095,18,20.487312,288.0757884,5,3,8,113.07,341.1043378,3.01,0,0.025,470,0
10319291,CN(CC(=O)O)CC(=O)O,Inactive,9,9.13817,0,13.734863,135.9211314,5,2,7,77.84,147.0531578,-1.173,0,0.157894737,83,0
10319292,c1ccc(cc1)NCCSc2nc3ccccc3s2,Inactive,0,-0.231283,15,21.844898,238.7832096,2,1,5,78.46,286.0598404,3.699,0,0.060606061,403,0
10319293,CN(C)S(=O)(=O)c1ccc(cc1)Nc2c3c(c(cc2)O)C(=O)c4c(ccc(c4C3=O)[N+](=O)[O-])O,Active,64,64.0903,18,30.872519,397.1258995,6,3,10,175.53,483.0736355,2.488,0,0.039215686,817,0
10319294,C1CN(CC1C(=O)O)Cc2c(c(=O)cc(o2)CO)O,Inactive,3,3.00653,6,22.210105,244.5876424,4,3,7,111.21,269.0899372,-0.659,0,0.176470588,307,0
10319295,c1ccc2c(c1)C3C4N2C(=N)C(C5(C4N(c6ccccc65)C(=N)C3O)I)O,Active,35,35.813,12,26.134519,324.2900253,6,4,3,94.64,472.0396238,2.985,0,0.136363636,435,0
10319296,c1ccc(c(c1)CSc2nc3c(c(=O)[nH]2)[nH]cn3)[N+](=O)[O-],Inactive,0,0.644584,15,18.292863,236.0107337,2,2,5,142.87,303.0426101,2.395,0,0.033333333,374,0
10319297,c1cc(cc(c1)[N+](=O)[O-])CSc2nc3c(c(=O)[nH]2)[nH]cn3,Inactive,7,7.87357,15,18.292863,236.0107337,2,2,5,142.87,303.0426101,2.395,0,0.033333333,405,0
10319299,CC(COc1c(cc(cc1)[As](=O)(O)O)N)O,Inactive,10,-10.4452,6,27.718898,209.9224569,5,4,9,113.01,291.008794,0.595,0,0.1,218,0
10319301,C1C(=NN)NC(=O)NC1=O,Inactive,9,-9.36676,0,9.135242,119.0420566,6,3,1,96.58,142.0490754,-1.946,0,0.0625,82,0
10319302,c1cc(c(cc1Cl)Cl)CSCc2c(cc(cc2)Cl)Cl,Inactive,5,5.80748,12,14.89207,267.721869,0,0,8,25.3,349.925732,6.689,0,0.068965517,368,0
10319304,CC(C)Oc1cc(c2C(=CCOc2c1)CCC(=O)O)O,Inactive,15,15.9732,6,24.467726,263.1521507,2,2,9,75.99,278.1154237,2.17,0,0.157894737,334,0
10319305,c1ccc(cc1)C[n+]2cccc(c2)-c3cc4ccccc4[nH]3,Inactive,6,6.93302,21,21.224519,258.3974792,0,1,3,19.67,285.1391735,6.046,1,0.025641026,463,0
10319306,Cc1ccc(cc1)S(=O)(=O)OC2=C(C(=O)N(C2)C)NC(=O)C,Inactive,4,4.48344,6,30.439312,283.7222518,7,1,7,101.16,324.0779926,0.913,0,0.105263158,385,0
10319307,CCOC(=O)c1c2ccccn2c3c1C(=O)c4ccccc4C3=O,Inactive,8,8.67199,15,20.981691,274.8474118,4,0,4,64.85,319.0844579,4.243,0,0.054054054,391,0
10319308,CC1(OC2CCCCCC2O1)CC(=O)O,Inactive,1,1.55773,6,33.646589,316.0830968,5,2,6,81.78,321.1940083,2.76,0,0.22,189,0
10319309,CCOC(=O)C1C(CC2C1c3ccccc3-c4ccccc24)O,Inactive,9,-9.89663,12,24.73814,291.1657856,3,1,5,46.53,308.1412445,3.663,0,0.162790698,381,0
10319310,Cn1c(=O)c2c(nc1N)n(c(n2)OCc3ccccc3)C4C(C(C(O4)CO)O)O,Inactive,8,-8.8643,15,33.687347,337.9282975,7,4,10,157.88,403.1491834,1.448,0,0.14,587,0
10319311,c1ccc(cc1)-c2c(c(c3c(c2-c4ccccc4)C(=O)OC35c6c(cc(cc6)O)Oc7c5ccc(c7)O)-c8ccccc8)-c9ccccc9,Inactive,2,-2.77477,42,35.399796,568.020696,2,2,6,75.99,636.193674,11.595,0,0.012987013,1121,0
10319312,c1cc2c(cc1O)Oc3c(C2c4c(c(c(c(c4Br)Br)Br)Br)C(=O)O)ccc(c3)O,Inactive,2,2.46462,18,18.96607,367.0713388,2,3,9,86.99,645.7261718,6.898,0,0.025641026,488,0
10319314,C1CCC(C(C1)c2c-3ccc(=O)c(c3oc4c2ccc(c4O)O)O)C(=O)O,Inactive,2,-2.6761,14,23.509726,334.5902337,2,4,6,128.2,370.1052529,4.775,0,0.133333333,430,0
10319315,c1cc(c(c2c1c(c-3ccc(=O)c(c3o2)O)C=CC(=O)O)O)O,Inactive,0,-0.149171,14,14.76407,275.1262952,2,4,6,128.2,314.0426527,3.471,0,0,353,0
10319316,CC1C2C=CC1C(C2c3c-4ccc(=O)c(c4oc5c3ccc(c5O)O)O)C(=O)O,Inactive,8,-8.43588,14,23.509726,354.1892856,2,4,7,128.2,394.1052529,4.866,0,0.127659574,478,0
10319317,c1cc(c(c2c1c(c-3ccc(=O)c(c3o2)O)CCC(=O)O)O)O,Inactive,6,6.94169,14,16.950484,277.7627539,2,4,7,128.2,316.0583027,3.18,0,0.057142857,353,0
10319318,CC(CNC(=O)N)NC(=O)N,Inactive,2,2.49913,0,15.034484,151.3309587,6,4,4,110.24,160.0960256,-2.086,0,0.130434783,109,0
10319319,Cc1cc(nc2c1ccc(n2)OC)C,Inactive,12,12.8927,10,17.674484,169.9008258,2,0,4,35.01,188.094963,2.479,0,0.115384615,165,0
10319320,CC(C(=O)O)(C(=O)O)NC(=O)c1ccccc1,Inactive,6,-6.84229,6,15.559277,214.6849724,6,3,7,103.7,237.0637225,1.15,0,0.071428571,215,0
10319321,Cc1ccc(cc1)S(=O)(=O)Nc2ccccc2C=O,Inactive,5,5.12119,12,22.305691,241.6085795,4,1,5,71.62,275.0616143,3.277,0,0.03125,304,0
10319322,c1cc(ccc1-c2c(nns2)C(=O)O)-c3c(nns3)C(=O)O,Inactive,9,-9.48436,16,15.675242,238.7767656,8,2,6,182.64,333.9830467,1.808,0,0,412,0
10319323,C1C2C(C(C(C1=O)C2=O)C(=O)O)C(=O)O,Inactive,7,7.37685,0,12.577656,181.7029283,6,2,4,108.74,212.032088,-2.628,0,0.217391304,142,0
10319324,c1cn(cc1)C(CC(=O)O)CC(=O)O,Inactive,2,2.51634,5,15.921277,176.5756938,4,2,7,79.53,197.0688078,0.24,0,0.12,135,0
10319325,C1CC2CC1CC2OC(=O)NCc3cccs3,Inactive,2,-2.1988,5,24.398519,224.6117443,3,1,4,66.57,251.0979998,2.377,0,0.235294118,303,0
10319326,c1c(cc(cc1C(=O)O)S(=O)(=O)NN)C(=O)O,Inactive,2,2.88269,6,15.817656,203.7294882,8,4,7,155.17,260.010307,-0.513,0,0,189,0
10319327,c1cc(cnc1)C(=O)NCP(=O)(O)O,Inactive,0,0.207845,6,21.214863,172.8077382,6,3,5,109.33,216.0299934,-1.71,0,0.043478261,174,0
10319328,c1ccc(c(c1)C=NN=C2c3ccccc3-c4ccccc42)C(=O)O,Inactive,3,3.40115,18,17.582898,297.5827704,4,1,4,62.02,326.1055277,6.127,0,0,504,0
10319329,c1ccc2c(c1)-c3ccccc3C2=NN=Cc4c(cccc4Cl)F,Inactive,4,4.23884,18,16.061484,286.6214177,2,0,4,24.72,334.0673043,7.295,0,0,481,0
10319330,c1ccc2c(c1)-c3ccccc3C2=NN=Cc4ccc(cc4)C(=O)O,Inactive,9,9.45855,18,17.582898,297.5827704,4,1,4,62.02,326.1055277,6.127,0,0,584,0
10319332,CC(=NC1CCCCC1)c2ccccc2O,Inactive,11,-11.9735,6,22.090933,224.3284782,1,1,4,32.59,217.1466642,3.595,0,0.2,238,0
10319333,CC(=O)OC1CCC2C1(CCC3C2CCC4=CC(C(CC34C)OC(=O)C)C5SCCS5)C,Inactive,4,4.12158,0,51.849866,460.7393443,4,0,9,103.2,478.2211517,6.24,0,0.314285714,752,0
10319334,CC1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)OC(=O)CO)C,Inactive,3,-3.77567,0,41.001038,388.0405018,5,2,10,83.83,378.2406242,2.705,0,0.295081967,394,0
10319336,C1c2c(ccc(c2)N=Cc3cc4c(cc3)OCO4)-c5c1cc(cc5)[N+](=O)[O-],Inactive,2,-2.54395,18,21.712898,305.4432238,1,0,4,73.96,358.0953569,4.641,0,0.048780488,716,0
10319337,COc1ccc(cc1)N(CC(=O)O)N=O,Inactive,1,1.48702,6,15.42407,184.9359953,3,1,7,79.2,210.0640568,0.588,0,0.08,201,0
10319338,Cc1nc2c(cc(cc2)NC(=O)Nc3cc4c(cc3)nc(cc4N)C)c(c1)N,Inactive,1,1.20561,20,25.46214,324.5160433,7,4,6,118.95,372.1698593,1.684,0,0.041666667,755,0
10319339,c1cn(cn1)S(=O)(=O)O,Inactive,15,-15.3757,10,20.501656,152.6968179,5,2,2,109.25,216.0317111,-1.105,0,0,58,0
10319340,c1nc2c([nH]c(=O)nc2n1C3C(C(C(O3)CO)O)O)N,Inactive,9,-9.03069,9,21.705691,221.9360286,7,5,6,159.51,283.0916685,-0.8,0,0.151515152,305,0
10319341,C1CCN(CC1)CCSC(=N)N,Inactive,4,4.47627,0,22.184519,183.430723,3,2,5,78.41,187.1143185,1.083,0,0.24137931,150,0
10319342,c1ccc(cc1)-c2c(c(cc3ccccc32)-c4c-5ccc(=O)cc5oc6c4ccc(c6)O)C(=O)O,Inactive,11,11.6914,30,23.509726,411.4650396,2,2,5,87.74,458.1154237,8.567,0,0,734,0
10319343,CC(C)c1ccc(cc1)C(c2ccc(cc2)C(C)C)(C(=O)O)O,Inactive,7,7.38287,12,27.194968,315.878703,3,2,11,57.53,312.1725446,5.235,0,0.14893617,420,0
10319344,Cc1ccc(cc1)C2=C(C(=O)C(=C(C2=O)Cl)c3ccc(cc3)C)Cl,Inactive,0,-0.598107,12,18.060898,317.244777,2,0,6,34.14,356.037085,5.516,0,0.052631579,484,0
10319345,C1C[N+]2(CC3=CCOC(C4C3CC2C15C4Nc6ccccc56)CC(=O)O)[O-],Inactive,5,-5.91114,6,32.048968,330.7055174,4,2,4,81.62,368.1736072,0.054,0,0.235294118,453,0
10319346,C[N+]1(CCc2cc(c(cc2C1Cc3cc(c(cc3)O)O)O)O)C,Inactive,10,-10.4501,12,26.690554,292.67195,0,4,8,80.92,316.1548832,2.365,1,0.133333333,414,0
10319347,C[N+]12CCC34C1(CC5C6C3N(C(=O)CC6OCC=C5C2)c7cc(c(cc47)OC)OC)O,Inactive,0,0.126064,6,43.029003,380.3454686,4,1,6,68.23,425.207647,-0.642,1,0.25,568,0
10319348,COC(=O)C1C(CCC2C1CC3c4c(CCN3C2)c5ccccc5[nH]4)OS(=O)(=O)O,Inactive,1,-1.73172,9,42.329382,368.2514535,7,2,6,117.31,434.1511576,0.996,0,0.214285714,632,0
10319349,C1CN2CC3=CCOC(C4C3CC2C15C4Nc6ccccc56)CC(=O)O,Inactive,7,-7.06714,6,31.750968,321.9152907,5,2,3,61.8,352.1786926,0.735,0,0.24,436,0
10319350,COc1c(cc2c(c1)C34CCN5C3CC6C(C4N2)C(OCC=C6C5)CC(=O)O)OC,Inactive,2,2.06658,6,39.955796,374.0877133,5,2,7,80.26,412.199822,0.297,0,0.24137931,577,0
10319351,Cc1ccc(cc1)OP(=O)(N2C=Cc3ccccc3C2C#N)Oc4ccc(cc4)C,Inactive,0,0.906974,18,37.867347,378.0882044,3,0,7,72.37,416.1289792,5.979,0,0.058823529,601,0
10319353,c1ccc2c(c1)c(cc(c2O)C(=O)O)S(=O)(=O)N,Inactive,2,2.98182,10,16.612863,209.9375377,5,3,5,126.07,267.0201434,1.385,0,0,203,0
10319354,c1ccc2c(c1)nc(s2)Oc3ccc(cc3)C(=O)O,Inactive,1,1.79244,15,16.312863,215.7156621,3,1,4,87.66,271.0303141,3.027,0,0,360,0
10319355,C1C=Cc2ccccc21,Inactive,1,1.70054,18,25.803761,357.3634898,2,0,3,12.36,353.1891977,8.411,0,0.04,70,0
10319356,Cc1cc2c(cc1C)sc([n+]2CCCOS(=O)(=O)[O-])C,Inactive,0,-0.428565,9,32.194519,259.5212218,4,0,9,106.93,315.0599,1.974,0,0.162162162,353,0
10319357,CC1=NN(C(=O)C1=Cc2ccc(cc2)Cl)c3ccc(cc3)S(=O)(=O)O,Active,41,41.02,18,30.831726,385.7325192,7,1,6,108.31,455.0706547,3.789,0,0.020408163,560,0
10319360,C[N+](C)(C)C(C1=CCCC1=O)c2ccccc2,Inactive,0,0.0697117,6,25.46214,240.3062334,1,0,6,17.07,230.1544893,1.327,1,0.162162162,200,0
10319361,Cc1ccc(cc1)S(=O)(=O)OC2CC(CCC2c3ccccc3)C(C)(C)C,Inactive,2,2.36218,12,41.18821,376.5556809,3,0,9,51.75,386.1915658,6.42,0,0.192982456,535,0
10319363,c1ccc(cc1)CS(=O)(=O)c2c(cc(cc2)[N+](=O)[O-])[N+](=O)[O-],Inactive,9,9.00075,12,19.92007,259.0435765,2,0,7,128.8,322.025957,2.271,0,0.03125,380,0
10319364,c1ccc(cc1)CS(=O)Cc2ccc(cc2)[N+](=O)[O-],Inactive,8,8.0999,12,19.845691,241.6085795,1,0,6,79.42,275.0616143,2.064,0,0.0625,368,0
10319365,CC(C)CNC(=O)O,Inactive,4,-4.14622,0,13.643277,120.9771367,3,2,5,49.33,117.0789786,0.638,0,0.210526316,56,0
10319366,CC1=C(C(=O)c2c(C1=O)n3CC4C(c3c2COC(=O)N)N4C)OC,Inactive,4,4.63251,5,28.590519,286.0890398,7,1,7,103.63,331.1168206,-0.31,0,0.170731707,377,0
10319367,COc1c(ccc2c1CN3CCc4cc5c(cc4C3C2)OCO5)O,Active,22,22.6689,12,28.498933,283.9367879,1,1,3,51.16,325.1314081,2.276,0,0.162790698,466,0
10319368,c1ccc2c(c1)-c3ccccc3C2=Nc4ccc(cc4)N=C5c6ccccc6-c7ccccc75,Inactive,6,6.50869,30,24.50414,398.2064783,2,0,2,24.72,432.1626486,8.282,0,0,972,0
10319369,COc1c(cc2c(c1)C34CCN5C3CC6C7C4N2C(=O)CC7OCCC6=C5)OC,Inactive,3,3.34073,6,39.089382,352.9410279,4,0,4,51.24,394.1892573,0.845,0,0.254545455,536,0
10319370,C1CN2CC3=CCOC4CC(=O)NC5C4C3CC2C51C(=CC(=O)O)C(=O)O,Active,20,20.3857,0,31.480554,336.9504602,8,3,5,116.17,374.1477864,-1.604,0,0.244897959,422,0
10319372,c1ccc2c(c1)-c3c(C2=O)cc(cc3)N=[N+](c4cc5c(cc4)-c6ccccc6C5=O)[O-],Inactive,2,-2.94168,24,18.838898,349.3306268,3,0,3,72.57,402.1004423,5.787,0,0,851,0
10319373,c1cc(ccc1C2(c3c(c(c(cc3)C(=O)O)C(=O)O)C(=O)O2)c4ccc(cc4)O)O,Inactive,3,3.00495,18,20.094898,345.6265949,6,4,8,141.36,406.0688674,3.606,0,0.022727273,544,0
10319374,c1ccc(cc1)-c2c(ccc(c2)C3(c4c(c(c(c(c4Cl)Cl)Cl)Cl)C(=O)O3)c5cc(c(cc5)O)-c6ccccc6)O,Inactive,5,5.53827,30,24.231726,487.2110532,2,2,10,66.76,605.9959198,10.744,0,0.017241379,928,0
10319375,c1ccc(c(c1)C=Nc2cc(cc(c2)C(=O)O)C(=O)O)O,Inactive,2,-2.64181,12,15.261277,252.7030761,5,3,7,107.19,285.0637225,2.2,0,0,354,0
10319376,c1ccc2cc(ccc2c1)NC(=O)CCC(=O)O,Inactive,10,10.0443,10,16.787691,223.0995555,4,2,5,66.4,243.0895433,1.912,0,0.064516129,320,0
10319377,C1C(=O)N(C(=S)S1)N=Cc2cc(c(cc2)Cl)[N+](=O)[O-],Inactive,8,8.79919,6,14.593242,239.0382533,3,0,5,133.2,314.9539107,2.519,0,0.04,294,0
10319378,c1cc(c(cc1Nc2c3ccc(cc3ncc2)Cl)O)C(=O)O,Inactive,3,-3.14815,16,15.383277,255.3699766,4,3,6,82.45,314.0458199,3.597,0,0,436,0
10319379,c1cc2c(c(c1)O)nc(cc2)SSc3nc4c(cccc4O)cc3,Inactive,0,0.631111,20,18.038484,277.0857821,2,2,5,116.84,352.0340196,4.044,0,0,552,0
10319380,C1Cc2c(C1)cc(cc2)C=NNC(=O)c3ccccc3O,Inactive,7,7.37588,12,19.109312,262.2011254,3,2,4,61.69,280.1211778,5.339,0,0.081081081,442,0
10319381,CCOC(=O)c1cc2c(cc1)[nH]c(cc2=O)-c3ccc(cc3)S(=O)(=O)F,Inactive,4,4.17922,16,27.475898,316.8111542,4,1,7,101.68,375.0576718,4.479,0,0.05,614,0
10319382,c1cc(ccc1N=C(N)N=C(N)N)S(=O)(=O)N,Inactive,6,6.15785,6,19.594484,212.5556222,8,4,7,171.32,256.0742446,-1.854,0,0,261,0
10319383,c1cc(ccc1C(=O)O)N=C(N)N=C(N)N,Inactive,11,-11.017,6,13.643277,197.7093639,7,4,7,140.08,221.0912746,-0.698,0,0,242,0
10319384,CC(=NCC(=O)O)c1ccccc1,Inactive,2,-2.03489,6,14.303277,173.6547664,3,1,5,49.66,177.0789786,1.143,0,0.083333333,159,0
10319385,c1ccc2c(c1)C(=CC(=O)C2=O)Nc3nc(cc(=O)[nH]3)C(=O)O,Inactive,2,2.16056,12,16.310863,270.6036791,6,3,4,129.22,311.0542204,-1.004,0,0,397,0
10319386,c1nc2c(c(n1)N)ncn2C3C4C(O4)C(O3)CN=[N+]=[N-],Inactive,2,2.47649,9,20.70407,200.026253,8,1,4,103.74,274.0926716,-0.42,0,0.166666667,376,0
10319387,c1ccc2c(c1)C(=O)c3c(C2=O)c(c(cc3)S(=O)(=O)O)N=Nc4cccc(c4O)C(=O)O,Inactive,6,6.26546,18,23.788484,366.196696,9,3,7,179.14,452.0314363,3.458,0,0,696,0
10319388,c1ccc2c(c1)C(=O)c3c(C2=O)c(c(cc3Nc4ccc(cc4)-c5c(cc(cc5)N)S(=O)(=O)O)S(=O)(=O)O)N,Inactive,14,14.273,24,34.978933,456.289486,11,5,9,223.71,565.0613566,3.101,0,0,1077,0
10319389,c1cc(ccc1[As](=O)(O)O)[As](=O)(O)O,Inactive,2,-2.79862,6,31.061656,177.7480472,6,4,6,115.06,325.875281,1.47,0,0,152,0
10319390,CSc1nc2c(s1)ccc(c2)S(=O)(=O)N3CCCCC3,Inactive,12,12.54,9,31.827312,259.0900939,4,0,4,112.19,328.0373908,2.258,0,0.166666667,359,0
10319391,c1cc(ccc1S(=O)(=O)Nc2nccs2)[As](=O)(O)O,Inactive,10,10.3695,11,31.732863,229.4078891,7,3,6,153.21,363.9168849,1.011,0,0,309,0
10319392,c1cc(ccc1C(=O)NCC(=O)O)[As](=O)(O)O,Active,21,-21.4523,6,24.66607,213.4397662,7,4,7,123.93,302.9724085,0.533,0,0.037037037,259,0
10319393,CCCC1c2c(ccc3ccccc32)Oc4c1c5ccccc5cc4,Inactive,16,16.7664,20,23.78014,300.7034359,0,0,3,9.23,324.1514153,7.331,0,0.088888889,441,0
10319394,c1cc(ccc1N=Nc2ccc(cc2)[As](=O)(O)O)O,Inactive,7,-7.35849,12,24.503277,230.2146508,5,3,6,102.48,321.9934783,3.458,0,0,370,0
10319395,c1cc(ccc1C(=O)N)C(=O)Nc2ccc(cc2)[As](=O)(O)O,Inactive,8,8.10329,12,27.285691,270.9603881,7,4,6,129.72,364.004043,1.604,0,0,458,0
10319396,Cc1c(ccc(c1)OCc2c(c(nc(n2)N)N)-c3cc(c(cc3)Cl)Cl)[N+](=O)[O-],Inactive,9,9.32009,18,21.730105,335.5268355,4,2,11,130.19,419.0551947,4.567,0,0.046511628,640,0
10319397,c1cc2c(cc1[N+](=O)[O-])[nH]c(n2)N=C(N)N,Inactive,9,9.02092,9,11.981656,168.1536808,4,3,5,136.22,220.0708735,-0.035,0,0,227,0
10319398,c1ccc2c(c1)c3c(cc(cc3)NC(=O)c4ccccc4-c5ccccc5C(=O)O)[nH]c2=O,Inactive,1,-1.01793,26,23.871726,387.7732968,4,3,5,99.26,434.1266571,5.963,0,0,872,0
10319399,c1cc(ccc1S(=O)(=O)NCCO)[As]=O,Inactive,19,-19.7196,6,24.12607,199.708811,5,2,6,91.85,290.9546503,-0.278,0,0.08,215,0
10319401,c1ccc(cc1)C(CC(=O)O)Sc2ccccc2,Inactive,6,-6.50566,12,18.542898,239.1175772,2,1,6,62.6,258.0714507,3.619,0,0.0625,266,0
10319402,c1cc(ccc1C(=O)O)NCc2nc3c([nH]2)c(nc(n3)N)N,Inactive,16,16.1255,15,19.129691,237.100988,8,5,7,155.83,299.1130727,0.555,0,0.028571429,483,0
10319403,CC(=NO)C1CC(C1(C)C)CC(=O)O,Inactive,8,8.21131,0,19.542519,201.2543692,2,2,8,69.89,199.1208434,1.52,0,0.258064516,160,0
10319404,CC(C)(C)c1cc(c(cc1)-c2c(cc(cc2)C(C)(C)C)CN(C)C)CN(C)C,Inactive,17,17.771,12,47.68828,417.9139098,2,0,17,6.48,380.3191493,7.098,0,0.205882353,496,0
10319405,CC(C)(C)c1cc(c(cc1)CN(C)C)-c2c(ccc(c2)C(C)(C)C)CN(C)C,Inactive,4,-4.28047,12,47.68828,417.9139098,2,0,17,6.48,380.3191493,7.098,0,0.205882353,422,0
10319406,C1CCC(CC1)Nc2c3c(c(cc2)Nc4ccc(cc4)S(=O)(=O)O)C(=O)c5ccccc5C3=O,Inactive,16,16.0603,18,35.948968,419.2223977,7,3,6,120.95,476.1405929,4.388,0,0.103448276,852,0
10319407,C1c2c(ccc(c2)NC(=O)c3ccccc3-c4ccccc4C(=O)O)-c5c1cc(cc5)F,Inactive,4,-4.28246,24,23.456726,376.6903274,4,2,6,66.4,423.1270717,6.593,0,0.02,845,0
10319408,c1ccc2c(c1)ccc3c2cc(c4ccccc34)-n5c(=O)c6ccccc6c7ccccc7c5=O,Inactive,7,-7.38284,33,24.666933,393.8901715,0,0,1,39.07,449.1415788,9.165,0,0,764,0
10319409,c1cn2C3C(C(C(O3)CO)OP(=O)(O)O)Oc2nc1=N,Active,24,-24.6778,6,30.604484,233.5906891,8,4,6,156.93,305.0412864,-1.203,0,0.15625,302,0
10319410,c1cc2c(c3c1c(=O)c(c[nH]3)C(=O)O)c(=O)c(c[nH]2)C(=O)O,Active,22,22.9368,14,13.897656,253.7376197,4,4,4,140.32,300.038236,4.37,0,0,358,0
10319411,C1CCC(=NCCCO)CC1,Inactive,13,13.2639,0,19.904519,169.0143898,2,1,4,32.59,155.1310142,0.777,0,0.285714286,135,0
10319412,c1cc(c(cc1C(=O)O)P(=O)(O)O)[N+](=O)[O-],Inactive,6,-6.84579,6,17.211242,185.5451994,5,3,7,147.78,246.9881882,-0.292,0,0,170,0
10319413,C1Oc2c(O1)cc(cc2)C=CC=CC(=O)O,Inactive,8,-8.50366,6,15.72207,199.8375114,2,1,4,55.76,218.0579088,2.092,0,0.038461538,270,0
10319415,CC(=O)Nc1nc2ncc(nc2c(=O)[nH]1)C=O,Inactive,3,-3.83706,10,15.806449,191.5066732,6,2,3,117.7,233.0548891,-0.878,0,0.041666667,254,0
10319417,c1cc2c(cc(c(c2nc1)O)Cc3cc(c4cccnc4c3O)[N+](=O)[O-])[N+](=O)[O-],Inactive,5,-5.3663,20,18.270484,309.2452284,2,2,8,152.52,392.0756841,2.955,0,0.024390244,600,0
10319418,CN1CCN(CC1)Cc2c(ccc(c2)Nc3c4cc(ccc4nc5c3ccc(c5)Cl)OC)O,Active,61,61.6914,20,37.792589,403.2837405,4,2,9,60.86,462.1822538,4.217,0,0.116666667,859,0
10319420,Cn1c2c(nc1NCCN(C)C)n(c(=O)n(c2=O)C)C,Active,33,33.998,9,33.68014,253.5105367,3,1,9,77.09,280.1647739,1.543,0,0.175,323,0
10319421,CC(=O)Nc1c2cccnc2c(c(c1)CN3CCCCC3)O,Inactive,2,-2.13133,10,27.875347,278.4708031,4,2,5,65.46,299.1633769,1.588,0,0.162790698,374,0
10319422,CC1C(C(C(C(N1C)C)C(=O)OC)O)C(=O)OC,Inactive,1,-1.14902,0,30.685347,253.4267918,6,1,10,76.07,259.1419728,0.421,0,0.256410256,212,0
10319423,CN(C)CC(CN(C)C)c1ccccn1,Inactive,0,-0.588772,6,28.237347,217.93272,3,0,9,19.37,207.1735477,0.491,0,0.194444444,166,0
10319424,CN(C)CCCN1c2c(cc(cc2)O)Sc3c1cc(cc3)Cl,Active,62,62.6809,12,27.430933,292.403908,2,1,8,52.01,334.0906619,4.517,0,0.12195122,362,0
10319425,C1(C(C(C1C(=O)O)C(=O)O)C(=O)O)C(=O)O,Inactive,0,-0.254893,0,12.577656,194.3438558,8,4,8,149.2,232.0219172,-2.36,0,0.166666667,156,0
10319426,c1ccc(cc1)S(=O)(=O)NNC(=O)c2cnccc2,Inactive,14,-14.9901,12,20.779277,229.0101307,6,2,4,96.54,277.0521122,1.598,0,0,341,0
10319428,c1c(cc(c(c1I)O)NC(=O)N)[As](=O)(O)O,Inactive,11,11.5406,6,24.451656,208.9675908,6,5,6,132.88,401.8693909,1.213,0,0,176,0
10319430,C1CN2CC3=CCOC4CC(=O)NC5C4C3CC2C51C(=O)O,Inactive,10,-10.155,0,28.33614,272.7549703,6,2,2,78.87,304.1423071,-1.02,0,0.285714286,294,0
10319431,c1c(cc2c(c([nH]c2c1[N+](=O)[O-])C(=O)O)C(=O)O)[N+](=O)[O-],Inactive,9,9.77831,9,10.554035,217.2238122,4,3,8,176.67,295.0076641,2.407,0,0,265,0
10319432,COc1c(c2cncc(c2cc1)Cc3c4ccccc4cc5ccccc53)O,Inactive,5,-5.1117,24,24.006933,321.61349,1,1,5,42.35,365.1415788,5.564,0,0.042553191,596,0
10319433,CC(CC(C#N)(c1ccccc1)c2ccccc2)N3CCCCC3,Inactive,17,17.4625,12,31.063382,331.1005952,2,0,6,27.03,318.2095988,5.049,0,0.18,408,0
10319434,CC1(C(N2C(S1)C(C2=O)NC(=O)Cc3ccccc3)C(=O)O)C,Inactive,1,1.04207,6,27.471726,297.1675357,6,2,7,112.01,334.0987281,1.492,0,0.170731707,464,0
10319435,C1N2CN3CN1C[N+](C2)(C3)CCCCC#N,Inactive,6,6.1933,0,31.10414,212.7720265,4,0,4,33.51,222.1718706,-0.01,1,0.277777778,263,0
10319436,c1c(c(c(c(c1S(=O)(=O)N)Cl)[N+](=O)[O-])Cl)C(=O)O,Inactive,6,-6.38358,6,13.242828,216.8556391,5,2,8,148.98,313.9167122,1.232,0,0,180,0
10319437,c1ccc2c(c1)c(ncn2)NCC(CO)O,Inactive,9,-9.88795,10,17.511691,189.6878127,5,3,6,78.27,219.1007767,0.506,0,0.103448276,236,0
10319438,COc1cc2c(cc1)-c3c(C2)cc(cc3)N=[N+](c4cc5c(cc4)-c6c(C5)cc(cc6)OC)[O-],Inactive,4,4.5936,24,29.500554,389.1955134,1,0,7,56.89,434.1630426,6.441,0,0.072727273,1081,0
10319440,CC(=O)Nc1nc(nc2c1[nH]c(n2)CO)NC(=O)C,Inactive,0,0.0402149,9,20.974484,211.5358767,8,4,6,132.89,264.0970882,-1.085,0,0.096774194,267,0
10319441,C1CSc2[n+]1c3ccccc3s2,Inactive,5,5.14564,18,30.524519,319.8930544,1,1,3,114.44,403.0305315,5.668,0,0.095238095,125,0
10319442,c1ccc2c(c1)C(=Nc3ccc(cc3)S(=O)(=O)Nc4nccs4)C(=O)N2,Inactive,2,-2.11843,17,26.792484,301.4735446,7,2,4,137.14,384.0350822,1.508,0,0,629,0
10319443,c1ccc2c(c1)C(=Nc3ccc(cc3)S(=O)(=O)N)C(=O)N2,Active,20,-20.2598,12,20.779277,248.6091825,6,2,3,110,301.0521122,0.702,0,0,393,0
10319444,CC1C=CC=C(C(=O)Nc2cc(c3c(c2O)c(c(c4c3C(=O)C(O4)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)C,Inactive,8,8.09894,10,62.578729,664.76049,9,6,17,201.31,697.3098259,3.966,0,0.18556701,1401,0
10319445,c1nc2nn(nc2c(n1)N)C3C(C(C(O3)CO)O)O,Inactive,13,13.2631,9,18.994484,195.9465775,9,4,6,152.43,268.0920029,-1.047,0,0.161290323,293,0
10319447,c1ccc2c(c1)c(c([nH]2)O)N=NS(=O)(=O)c3ccc(cc3)C(=O)O,Inactive,4,-4.01174,15,21.439277,269.9491619,6,3,6,140.56,345.0419415,3.8,0,0,518,0
10319448,Cc1cc(=O)[nH]c(n1)N=C(N)Nc2ccc(cc2)Cl,Inactive,17,-17.7078,12,17.796484,241.0252414,4,3,6,96.16,277.0730377,2.053,0,0.032258065,345,0
10319449,c1cnccc1CSc2ncnc3c2[nH]cn3,Inactive,3,-3.49647,15,18.058863,184.0805277,4,1,3,92.65,243.0578663,0.776,0,0.038461538,279,0
10319450,c1cc(cnc1)CSc2ncnc3c2[nH]cn3,Inactive,11,-11.92,15,18.058863,184.0805277,4,1,3,92.65,243.0578663,0.776,0,0.038461538,279,0
10319451,Cc1cc(nc(n1)NC(=O)CSc2ccc(cc2)Cl)Cl,Inactive,7,-7.39858,12,19.403277,259.1477975,4,1,7,80.18,326.9999883,3.32,0,0.064516129,397,0
10319456,c1ccc2c(c1)-c3cc(c(cc3C2=O)[N+](=O)[O-])[N+](=O)[O-],Active,77,77.8433,12,10.029242,216.7514083,1,0,4,103.35,270.0276713,3.278,0,0,281,0
10319457,c1ccc(cc1)-c2n[nH]c(=O)cc2,Inactive,17,17.2288,12,10.363656,160.8683825,1,1,1,45.75,172.0636629,2.015,0,0,168,0
10319458,CC(=O)C1(CCOC1=O)N=Nc2ccc(cc2)S(=O)(=O)N,Inactive,10,-10.6186,6,25.179691,260.1270428,8,1,6,136.63,311.0575915,0.487,0,0.117647059,357,0
10319459,c1ccc2c(c1)cc(c(c2N=Nc3ccc(cc3)S(=O)(=O)N)O)C(=O)O,Active,22,22.8659,16,22.305691,301.9046724,7,3,7,150.79,371.0575915,3.503,0,0,540,0
10319460,c1ccc2c(c1)cc(c(c2C(=O)O)O)N=Nc3ccc(cc3)S(=O)(=O)N,Active,33,33.3079,16,22.305691,301.9046724,7,3,7,150.79,371.0575915,3.503,0,0,573,0
10319461,c1cc(c(nc1)N=Nc2ccc(cc2)S(=O)(=O)N)O,Inactive,17,17.7354,12,19.38807,222.7109063,6,2,5,126.38,278.0473612,1.669,0,0,345,0
10319462,c1cc(ccc1N=Nc2c[nH]c(=O)c(c2)O)S(=O)(=O)N,Inactive,14,14.0344,12,19.68607,242.401133,5,3,5,146.35,294.0422758,1.845,0,0,391,0
10319463,c1c[nH]c(=O)c(c1)N=Nc2ccc(cc2)S(=O)(=O)N,Inactive,15,15.9838,12,19.68607,233.6109063,5,2,4,126.12,278.0473612,1.393,0,0,345,0
10319464,C1Oc2c(O1)cc3cc(ccc3c2)-c4nc5ccccc5c(c4)C(=O)O,Inactive,17,17.2498,20,20.321691,283.5464636,3,1,3,68.65,343.0844579,4.524,0,0.025641026,561,0
10319466,COc1cc(c(cc1)C=C(C#N)C(=O)N)OC,Inactive,4,-4.75935,6,17.908484,222.7608051,3,1,6,85.34,232.0847922,0.652,0,0.068965517,229,0
10319467,CCOc1ccccc1C=C(C#N)C(=O)N,Inactive,12,-12.5672,6,15.992484,213.9705784,3,1,5,76.11,216.0898776,1.16,0,0.071428571,196,0
10319468,COc1c(cc(cc1)C=C(C#N)C(=O)N)OC,Inactive,4,4.46405,6,17.908484,222.7608051,3,1,6,85.34,232.0847922,0.384,0,0.068965517,233,0
10319472,CC(c1ccccc1)N2CCN(CC2)C(C)c3ccccc3,Inactive,2,2.63772,12,32.383382,301.7815433,2,0,6,6.48,294.2095988,4.178,0,0.166666667,474,0
10319473,C1CCN(CC1)C2C(S(=O)(=O)C2c3ccccc3)C4CC5c6ccccc6C4c7ccccc57,Inactive,3,-3.26847,18,42.345417,431.5988959,3,0,3,45.76,469.2075502,5.231,0,0.184615385,742,0
10319475,Cc1c(c(cc(c1)-c2cc(c(c(c2)C(C)(C)C)O)C)C(C)(C)C)O,Inactive,0,0.0679025,12,32.79621,344.3169043,0,2,13,40.46,326.2245802,6.814,0,0.185185185,362,0
10319476,c1cc(ccc1-n2c(nc(nc2=N)N)N)S(=O)(=O)N,Inactive,2,-2.11215,12,21.141277,225.8554496,8,4,5,175.14,281.0694936,0.468,0,0,302,0
10319477,c1cc(ccc1Nc2nc(ncc2)N)S(=O)(=O)N,Active,20,20.2464,12,20.481277,210.2579139,7,3,5,132.37,265.0633456,0.039,0,0,297,0
10319478,Cc1cnc2cc(ccc2c1SCC(=O)O)Cl,Inactive,11,-11.8928,10,15.91007,216.07391,3,1,6,75.49,267.0120772,2.832,0,0.074074074,240,0
10319479,COc1cc2c(ccnc2cc1)SCC(=O)O,Inactive,9,-9.78429,10,18.499277,209.653069,3,1,6,84.72,249.0459642,1.899,0,0.071428571,244,0
10319480,Cc1c(c(c(c(c1C)CC2(CSC2)C)CC3(CSC3)C)C)C,Inactive,10,-10.7164,6,37.35621,335.6154471,0,0,10,50.6,334.178893,6.658,0,0.269230769,334,0
10319481,C1Cc2c(C(C1C(=O)O)c3cccc4ccccc43)c5ccccc5cc2,Inactive,5,5.31626,20,22.82214,324.1531885,2,1,3,37.3,352.1463299,5.925,0,0.085106383,473,0
10319482,c1ccc(cc1)-c2nc3ccccc3c(c2)SCC(=O)O,Inactive,16,-16.2324,16,18.769691,256.1769306,3,1,5,75.49,295.0666997,4.013,0,0.029411765,349,0
10319484,c1ccc(cc1)-c2ccc(cc2)-c3nc4cc5ccccc5cc4c(c3)C(=O)O,Inactive,12,12.2224,26,20.862519,333.6365573,3,1,4,50.19,375.1259288,6.975,0,0,750,0
10319485,CC(=O)Nc1ccc(cc1)-c2nc3cc4ccccc4cc3c(c2)C(=O)O,Inactive,12,-12.5403,20,21.387312,312.7689818,5,2,5,79.29,356.1160924,4.289,0,0.023255814,628,0
10319486,COc1cc(c(cc1)OC)-c2nc3cc4ccccc4cc3c(c2)C(=O)O,Inactive,16,-16.0986,20,24.694519,313.198907,3,1,7,68.65,359.115758,4.865,0,0.045454545,540,0
10319487,CN(C)c1ccccc1CN2CCCN(C2c3ccncc3)Cc4ccccc4N(C)C,Inactive,8,8.55347,18,47.502245,424.6778815,5,0,11,25.85,429.2892461,4.6,0,0.149253731,651,0
10319488,C=CCSc1nc2c(n1C3C(C(C(O3)CO)O)O)ncnc2N,Inactive,7,-7.6909,9,28.060519,270.0063211,8,4,9,164.84,339.100125,-0.315,0,0.15,371,0
10319489,CC1(OC2COC(C2O1)c3c4c(n[nH]3)c(=O)[nH]c(=O)[nH]4)C,Inactive,16,16.4533,9,24.948898,233.1747789,4,3,3,122.09,294.0964195,0.457,0,0.2,338,0
10319490,c1cc(ccc1N=Nc2ccc(cc2)[As](=O)(O)O)[As](=O)(O)O,Inactive,1,-1.52739,12,36.754484,269.7151819,8,4,8,139.78,429.9127291,3.588,0,0,468,0
10319491,Cc1cc(nc2c1cc(cc2)Cc3cc4c(cc3)nc(cc4C)N5CCOCC5)N6CCOCC6,Active,42,42.1257,20,45.414624,427.6041679,6,0,6,50.72,468.2525263,6.382,0,0.164179104,1204,0
10319492,Cc1cc(nc2c1cc(cc2)Cc3cc4c(cc3)nc(cc4C)N5CCCCC5)N6CCCCC6,Active,81,81.3806,20,45.955452,444.6156837,4,0,6,32.26,464.2939972,8.91,0,0.183098592,1204,0
10319493,c1cc(cc(c1)OCCO)C(=O)O,Inactive,8,8.98103,6,13.80607,165.5789336,3,2,6,66.76,182.0579088,0.843,0,0.086956522,157,0
10319494,c1ccc(c(c1)NN(Cc2ccncc2)c3ccccc3Cl)Cl,Inactive,9,9.20711,18,19.878105,289.7990937,3,1,7,28.16,343.0643028,4.823,0,0.026315789,385,0
10319495,c1ccc(c(c1)NN(Cc2ccccn2)c3ccccc3Cl)Cl,Inactive,7,7.96763,18,19.878105,289.7990937,3,1,7,28.16,343.0643028,4.912,0,0.026315789,385,0
10319496,c1ccc(cc1)NN(Cc2nccnc2)c3ccccc3,Inactive,14,14.9808,18,21.451312,253.0777338,4,1,5,41.05,276.1374965,2.416,0,0.027027027,353,0
10319497,c1cc(ccc1CS(=O)(=O)N)[As](=O)(O)O,Inactive,8,-8.9971,6,27.90607,193.8395117,6,3,6,126.07,294.9495649,0.197,0,0.04,185,0
10319498,c1cc(ccc1C(C(=O)O)O)[As](=O)(O)O,Inactive,7,-7.66187,6,21.954863,187.7834801,6,4,7,115.06,275.9615095,0.182,0,0.041666667,183,0
10319501,c1nc2c(c(n1)N)ncn2C3C(C(C(O3)C(=O)O)O)O,Inactive,12,12.0048,9,20.179277,208.3995699,9,4,6,156.61,281.0760185,-1.26,0,0.129032258,305,0
10319502,c1cc(ccc1-c2cc(c(cc2)[As](=O)(O)O)[N+](=O)[O-])[As](=O)(O)O,Inactive,11,11.2473,12,35.597277,276.2988751,6,4,9,158.2,446.8916593,3.302,0,0,411,0
10319503,C[N+](C)(Cc1c(ccc(c1)-c2ccccc2)O)[O-],Inactive,15,-15.8056,12,20.862519,234.2417721,0,1,7,43.29,243.1259288,2.626,0,0.085714286,265,0
10319504,Cn1c(ccc1Sc2ccc(n2C)-c3cnccc3)-c4cnccc4,Inactive,6,6.99437,22,28.557726,297.5817943,2,0,6,60.94,346.1252176,3.841,0,0.046511628,594,0
10319505,CC(C)C(=N[N+](C)(C)C)c1ccccc1,Inactive,14,-14.2336,6,25.597347,222.9137151,1,0,8,12.36,205.1704737,3.114,1,0.166666667,164,0
10319506,C(C(=O)O)P(=O)(O)O,Inactive,7,7.45644,0,14.862035,104.2903562,5,3,5,104.64,139.9874599,-2.135,0,0.076923077,45,0
10319508,Cc1ccc(cc1)S(=O)(=O)NC(CO)C(=O)O,Active,23,23.3038,6,22.305691,221.1709292,6,3,8,112.08,259.0514435,0.084,0,0.1,232,0
10319510,CCOc1ccccc1Nc2c(cc(cc2)N)S(=O)(=O)O,Inactive,0,0.163134,12,25.883312,264.0320251,5,3,8,110.03,308.083078,2.636,0,0.054054054,338,0
10319511,c1ccc2c(c1)cc(c(c2S(=O)(=O)O)N=Nc3ccc(cc3)N)S(=O)(=O)O,Inactive,5,5.01377,16,27.823691,314.5443972,9,3,7,176.24,407.0245771,1.777,0,0,535,0
10319512,c1ccc(cc1)C(c2c(c3ccccc3cc2)O)(c4c(c5ccccc5cc4)O)O,Active,50,50.7117,26,21.86414,351.3624671,1,3,6,60.69,392.1412445,7.331,0,0.02,606,0
10319513,c1ccc2c(c1)-c3c4c(c(cc3)Nc5cccc6c5C(=O)c7ccccc7C6=O)cccc4C2=O,Inactive,13,-13.6223,28,22.118519,396.2844136,4,1,2,63.24,451.1208434,7.058,0,0,940,0
10319514,C(CC(=NO)N)C(=NO)N,Inactive,3,-3.86651,0,9.61207,134.034974,2,4,7,117.22,146.0803756,-1.046,0,0.1,96,0
10319515,Cn1cnc(c1[Se]c2nc(nc3c2ncn3C4C(C(C(O4)CO)O)O)N)[N+](=O)[O-],Inactive,4,4.79646,14,33.263312,313.6455511,9,4,11,200.5,472.0358015,-0.759,0,0.133333333,626,0
10319517,CC(C)CN=C(N)N=C(N)N,Inactive,4,4.62506,0,17.058105,162.0432501,5,3,8,102.78,157.1327455,-0.685,0,0.153846154,109,0
10319518,C1c2cc3ccccc3nc2CN1C(=O)C=CC(=O)O,Inactive,3,3.28527,10,18.334484,236.3993829,5,1,3,70.5,268.0847922,1.106,0,0.0625,369,0
10319519,C1Oc2c(O1)cc(cc2)CC(CC(=O)O)C(=O)O,Inactive,6,6.12017,6,18.866484,220.0544235,4,2,7,93.06,252.0633881,0.517,0,0.133333333,271,0
10319520,C1CC2=C3CCC4(C2(C1)C(C(C35C4(C5)C(=O)O)C(=O)O)C(=O)O)C(=O)O,Inactive,1,1.53297,0,23.509726,315.2414086,8,4,8,149.2,362.1001675,-1.372,0,0.272727273,328,0
10319521,Cn1c2c(c(=O)n(c1=O)C)[nH]c(n2)CCCCC(=O)O,Inactive,14,-14.8622,9,26.305312,246.4610109,3,2,8,109.98,280.117155,1.999,0,0.166666667,362,0
10319522,Cn1c2c(c(=O)n(c1=O)C)n(c(n2)Cc3ccccc3)CC(=O)O,Inactive,11,11.6461,15,27.625312,284.4791146,3,1,7,99.12,328.117155,2.699,0,0.1,404,0
10319523,Cn1c2c(c(=O)n(c1=O)C)[nH]c(n2)CCNC(=O)c3ccccc3,Inactive,13,-13.9881,15,28.058519,286.6856481,3,2,6,101.78,327.1331394,2.96,0,0.097560976,537,0
10319524,Cc1nc2ccccc2cc1C[N+]34CN5CN(C3)CN(C5)C4,Inactive,0,0.819499,10,33.950554,262.1256407,4,0,3,22.61,296.1875207,1.751,1,0.181818182,412,0
10319527,Cc1ccc(cc1)S(=O)(=O)OC2C(OC3C2OC(O3)(C)C)C4COC(O4)(C)C,Inactive,5,5.42505,6,46.395382,357.7757933,8,0,9,97.9,414.1348388,1.791,0,0.240740741,572,0
10319528,CC(CO)(CO)Nc1ncnc2ccccc21,Inactive,2,2.9495,10,19.698105,206.9837973,5,3,7,78.27,233.1164267,0.494,0,0.125,222,0
10319529,c1ccc2c(c1)[nH]c(n2)SCC(=O)O,Inactive,15,-15.2625,9,13.963656,162.6081073,3,2,4,91.28,208.0306485,1.186,0,0.045454545,187,0
10319530,Cc1cc(ncc1)NC(=O)Nc2ccc(cc2)SC,Inactive,8,8.32347,12,22.276105,246.0216465,4,2,5,79.32,273.0935831,3.137,0,0.058823529,368,0
10319531,Cn1c2c(cn1)c(ncn2)Cl,Inactive,12,12.114,9,10.506035,114.4717229,3,0,2,43.6,168.0202738,1.099,0,0.0625,94,0
10319533,c1nnc(s1)NCNc2nncs2,Inactive,11,-11.7425,10,15.079242,140.976239,6,2,4,132.1,214.0095362,2.581,0,0.052631579,184,0
10319534,C1C(C(Oc2c1c(cc(c2C3C(C(Oc4cc(cc(c34)O)O)c5cc(c(cc5)O)O)O)O)O)c6cc(c(cc6)O)O)O,Inactive,10,10.5627,24,32.255382,483.5424613,2,10,13,220.76,578.1424263,2.658,0,0.088235294,1109,0
10319535,C1C(C(Oc2cc(cc(c21)O)O)c3cc(c(cc3)O)O)OC4(C(C(c5c(cc(cc5O4)O)O)O)O)c6cc(c(c(c6)O)O)O,Inactive,3,-3.37239,24,34.171382,501.1229147,3,11,15,250.22,610.1322555,3.011,0,0.085714286,1010,0
10319537,CC(=CC1C(C1(C)C)C(=O)OCc2cc3c(cc2Cl)OCO3)C,Inactive,1,1.34746,6,30.083347,309.1044869,2,0,10,44.76,336.1128368,4.675,0,0.204545455,471,0
10319539,c1ccc2c(c1)cccc2C(=Cc3ccncc3)C(=O)O,Inactive,0,0.771725,16,16.489691,252.3274325,3,1,4,50.19,275.0946287,3.781,0,0,351,0
10319540,COc1cc2c(cc1)nc(s2)NCN3C(=O)c4ccccc4C3=O,Inactive,9,9.93154,15,24.283691,274.604219,5,1,5,99.77,339.0677623,2.553,0,0.054054054,544,0
10319541,Cn1c2c(nc1NCCNc3nc4c(n3C)c(=O)n(c(=O)n4C)C)n(c(=O)n(c2=O)C)C,Inactive,7,-7.81154,18,45.908968,372.6951864,4,2,11,147.7,444.1981992,3.17,0,0.142857143,846,0
10319542,c1ccc2c(c1)cccc2C(=Cc3ccncc3)C(=O)N,Inactive,12,-12.9422,16,16.922898,254.533966,3,1,3,55.98,274.1106131,3.053,0,0,351,0
10319543,c1ccc(cc1)Cn2ccc(c2)SCC(=O)O,Inactive,5,-5.00766,11,19.429691,218.1588269,2,1,6,67.53,247.0666997,2.647,0,0.066666667,299,0
10319544,C1CCOC(C1)n2cnc3c2ncnc3NCc4c(ccc(c4)[N+](=O)[O-])Cl,Inactive,7,7.10761,15,28.776519,306.9330021,5,1,7,108,388.1050661,3.502,0,0.136363636,639,0
10319545,CC(CCCC1C2C(CS1)NC(=O)N2)C(=O)O,Inactive,6,6.77554,0,25.193726,235.6996794,5,3,7,103.73,258.1038134,0.756,0,0.257142857,280,0
10319546,c1nc2c([nH]1)c(=O)nc(n2O)N,Inactive,0,-0.600351,9,9.724035,121.4418841,3,3,2,109.82,167.0443244,0.757,0,0,108,0
10319547,CN(C)CN1CN(C(=S)SC1)CN(C)C,Inactive,7,-7.69876,0,33.20414,230.2324919,4,0,8,70.35,248.1129386,0.759,0,0.228571429,183,0
10319548,CN(C)CSC(=NC(C(Cl)(Cl)Cl)O)N,Inactive,5,-5.0327,0,19.298484,215.6186424,4,2,12,87.15,278.976666,1.03,0,0.192307692,163,0
10319549,CC1C=CC=C(C(=O)Nc2c(c3c(c4c(c(c3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)c(c2CN5CCN(CC5)C)O)O)C,Inactive,0,0.857746,10,79.657213,778.1734594,11,6,20,207.79,809.4098743,3.36,0,0.205128205,1852,0
10319550,CC1C=CC=C(C(=O)Nc2c(c3c(c4c(c(c3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)c(c2CN(C)C)O)O)C,Inactive,16,16.3488,10,72.211178,727.645204,10,6,21,204.55,754.3676752,3.717,0,0.194444444,1563,0
10319552,Cc1c2ccccc2c(c3ccccc13)CSC(=N)N,Active,102,102.566,14,19.111312,252.2296961,2,2,5,75.17,280.1034195,4.845,0,0.055555556,278,0
10319553,C=C(CC(=O)O)C(=O)O,Inactive,2,2.4299,0,13.80607,195.0398611,6,3,7,111.9,202.047738,-0.194,0,0.041666667,63,0
10319555,CC1(CCC(=O)NC1CC(=O)CC2C(CCC(=O)N2)(C)C)C,Inactive,15,-15.1538,0,34.803796,318.3301044,5,2,8,75.27,308.2099928,1.833,0,0.28,369,0
10319556,Cc1ccc(cc1)S(=O)(=O)OC2CCN(CC2)C,Inactive,11,-11.0749,12,46.364589,389.1006501,7,1,8,117.74,441.1279796,2.47,0,0.142857143,310,0
10319557,COc1c2c(cc(c1)CN3CCCCC3)cc(c(=O)o2)C(=O)O,Inactive,4,4.83512,10,28.498933,293.7479627,3,1,6,79.98,317.1263227,2.956,0,0.166666667,425,0
10319558,Cc1ccc(cc1)C2=C(CC(CC2)(C)C(=O)OC)CC(=O)O,Inactive,13,-13.3584,6,27.882554,303.6134192,4,1,9,63.6,302.1518092,2.682,0,0.181818182,371,0
10319559,CN(C)CCCc1c2cc(ccc2nc3ccccc31)Cl,Active,35,35.1535,14,36.208554,332.4088021,6,3,10,103.7,396.1005715,2.122,0,0.104166667,332,0
10319560,c1cc(ncc1C(=O)O)SSc2ncc(cc2)C(=O)O,Inactive,6,-6.71105,12,15.581656,242.6761625,6,2,7,150.98,307.9925487,1.376,0,0,418,0
10319561,CC1(C2CCC1(C(C2)OCC(C)(C)[N+](=O)[O-])C)C,Inactive,4,-4.38073,0,30.502175,260.7183077,1,0,10,52.37,255.1834437,3.861,0,0.325581395,246,0
10319562,C#CCOCCCC(=O)O,Inactive,12,-12.3722,0,13.80607,148.0896551,3,1,6,46.53,142.0629942,0.186,0,0.2,111,0
10319563,c1ccc2c(c1)cccc2N=Nc3cc(c4cccnc4c3O)S(=O)(=O)O,Inactive,10,10.5594,20,23.327691,301.8134976,6,2,5,120.59,379.0626769,3.697,0,0,570,0
10319564,CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C,Inactive,0,-0.171208,0,23.78014,277.6183827,4,2,9,74.6,264.1361591,0.878,0,0.179487179,287,0
10319565,c1csc(c1)Cc2cscc2C(=O)O,Inactive,9,-9.16643,10,14.263656,176.4195956,2,1,4,93.78,223.9965715,1.764,0,0.045454545,168,0
10319566,c1cc(ccc1C(=O)O)NCC(=O)O,Inactive,1,1.76251,6,12.414863,173.9392351,5,3,6,86.63,195.0531578,0.665,0,0.043478261,190,0
10319567,C(C(C(=O)O)NC(=O)N)C(=O)O,Inactive,14,14.0919,0,11.619656,153.0716596,7,4,6,129.72,176.0433214,-2.143,0,0.1,101,0
10319568,CN1CCCN(C1c2c(ccc(c2)[N+](=O)[O-])O)C,Inactive,11,11.8883,6,23.800519,229.3104827,2,1,6,69.85,251.1269914,1.5,0,0.171428571,233,0
10319570,C1COCCN1C(CC(=O)c2ccccc2)C(=O)O,Inactive,7,7.78998,6,24.396519,248.0626996,5,1,6,66.84,263.115758,0.667,0,0.166666667,308,0
10319571,c1ccc2c(c1)c(ccn2)C=C(C(=O)O)C(=O)O,Inactive,3,3.03808,10,13.074863,211.9573388,5,2,5,87.49,243.0531578,2.125,0,0,239,0
10319572,c1ccc2c(c1)c(ccn2)C(C(C(=O)c3ccc(cc3)[N+](=O)[O-])Br)Br,Inactive,11,11.6686,16,19.232484,310.6816573,2,0,8,73.1,461.9214664,4.822,0,0.054054054,538,0
10319573,CC(C(c1ccccc1)N2CCOCC2)C(=O)c3ccccc3,Inactive,13,-13.0563,12,29.997761,305.7287778,3,0,6,29.54,309.172879,3.288,0,0.152173913,391,0
10319574,CC(=CCNc1ncnc2c1c(cn2C3C(C(C(O3)CO)O)O)C#N)C,Inactive,4,-4.82315,9,30.813347,315.4083182,8,4,10,136.45,359.1593542,0.746,0,0.170212766,527,0
10319575,c1ccc2c(c1)c3cc(cc(c3nc2NCCO)[N+](=O)[O-])Cl,Active,37,37.9757,14,16.774484,251.7072109,3,2,7,88.29,317.0567189,3.57,0,0.058823529,353,0
10319578,c1ccc2c(c1)cc([nH]2)C=C[N+](=O)[O-],Inactive,17,17.3756,9,10.661656,158.7586092,0,1,3,58.93,188.0585775,2.353,0,0,187,0
10319580,C1CCN(CC1)CCCC(=O)O,Inactive,19,-19.4143,0,21.522519,177.8046165,3,1,5,40.54,171.1259288,0.825,0,0.275862069,150,0
10319581,Cc1c(c(c(cc1)C2(CCN(CC2)C)c3c(c(c(cc3)C)O)C)C)O,Active,21,21.1048,12,33.683003,342.9572058,1,2,9,43.7,339.2198292,4.306,0,0.185185185,399,0
10319583,C1c2ccccc2-c3c1cc(cc3)N=Cc4ccccn4,Inactive,16,-16.472,18,17.944898,250.6832652,2,0,2,25.25,270.1156984,4.097,0,0.028571429,448,0
10319584,C1c2ccccc2-c3c1cc(cc3)N=CC=Cc4ccccc4,Inactive,0,-0.682555,18,19.904519,288.9380002,1,0,3,12.36,295.1360995,5.532,0,0.025,574,0
10319585,C1c2nc3c(nc2C(=O)N1c4ccc(cc4)C(=O)O)nc([nH]c3=O)N,Inactive,6,-6.18241,16,19.74607,271.5472743,8,3,4,155.16,338.0763528,-0.569,0,0.028571429,543,0
10319587,c1ccc(cc1)C(=O)CSCC(=O)O,Inactive,14,-14.9706,6,15.12807,189.9572569,3,1,6,79.67,210.0350652,1.524,0,0.083333333,195,0
10319588,Cc1nc2c(c3c(s2)CCCC3)c(=O)[nH]1,Inactive,7,-7.98141,9,18.336484,189.5898499,1,1,1,73.99,220.067034,1.559,0,0.185185185,182,0
10319590,C1C(=NNC2N1c3ccccc3-c4ccccc24)c5ccccc5,Inactive,7,7.87454,18,21.224519,283.915536,3,1,1,27.63,311.1422475,6.256,0,0.048780488,468,0
10319591,CN1c2ncnc3c2c(cn3C4C(C(C(O4)CO)O)O)C(=N1)N,Inactive,4,-4.65393,9,25.347312,250.1375986,9,4,7,142.25,320.123303,-0.102,0,0.153846154,393,0
10319592,c1cc(ccc1C=Cc2nc(c(c(n2)Cl)-c3ccc(cc3)Cl)Cl)Cl,Inactive,6,-6.85447,18,15.25207,306.5880104,2,0,7,25.78,393.959809,6.636,0,0,578,0
10319594,c1ccc(cc1)C=CC(c2ccccc2)C(=O)O,Inactive,6,6.38682,12,16.262898,235.2680791,2,1,5,37.3,238.0993797,3.929,0,0.03125,295,0
10319595,c1c(c2c(n1C3C(C(C(O3)CO)O)O)ncnc2NO)C(=NO)N,Inactive,4,-4.50132,9,22.707312,262.7785261,7,7,10,191.5,340.1131322,-1.063,0,0.125,394,0
10319598,C(C(C(=O)O)O)(C(=O)O)O,Inactive,5,5.65562,0,8.475242,125.20884,6,4,7,115.06,150.0164379,-2.238,0,0.125,70,0
10319599,CC(C)C1=CC23CCC4C(C2CC1C(C3C(=O)O)C(=O)O)(CCCC4(C)C(=O)O)C,Inactive,6,6.18118,0,40.043038,416.4297803,6,3,11,111.9,418.2355388,4.614,0,0.296875,501,0
10319605,CN(C)CCCN1c2c(cncc2)Sc3ccccc31,Active,73,73.5292,12,28.330933,262.1033891,3,0,6,44.67,285.1299686,3.049,0,0.128205128,315,0
10319606,CS(=O)(=O)Nc1ccc(cc1)Nc2c3ccccc3nc4ccccc42,Active,30,30.7699,20,38.549347,374.897635,8,3,7,142.22,459.0922628,3.095,0,0.038461538,555,0
10319607,Cc1c2cccc3c2c(C[S+]3c4ccccc4)c5c1cccc5Sc6ccccc6,Inactive,5,5.37072,26,28.657347,368.2675904,0,0,4,25.3,421.1084677,9.077,1,0.039215686,676,0
10319608,CC(C)c1ccc(cc1)C(c2c(c3ccccc3oc2=O)O)c4c(c5ccccc5oc4=O)O,Inactive,15,15.2639,26,29.798554,416.8291318,0,2,8,100.88,454.1416384,7.293,0,0.071428571,694,0
10319609,c1ccc(cc1)-c2c(sc(n2)N)CC(=O)O,Inactive,4,-4.06108,11,14.83007,194.5636179,4,2,5,104.45,234.0462986,1.093,0,0.038461538,206,0
10319610,Cc1cc(c(c(c1)C(C)(C)C)O)Cc2c(c(c(c(c2C)C)Cc3c(c(cc(c3)C)C(C)(C)C)O)C)C,Inactive,1,1.64616,18,50.287522,520.702885,0,2,20,40.46,486.3497807,10.554,0,0.195121951,880,0
10319611,CCOP1(=O)OCC2C(O1)C(C(O2)n3cnc4c3ncnc4N)O,Inactive,5,5.3847,15,45.432554,343.0555509,10,2,6,153.65,435.1307701,0.478,0,0.134615385,482,0
10319612,C1C(=O)N(c2c(cc(cc2)Cl)C(=N1)c3ccccn3)CC(=O)O,Inactive,6,6.21247,12,20.074484,277.2667368,6,1,5,82.86,329.0567189,-1.029,0,0.057142857,368,0
10319613,c1ccc(c(c1)C=Cc2ccnc3ccccc23)Cl,Inactive,11,11.3969,16,14.858484,235.2985209,1,0,3,12.89,265.0658271,5.17,0,0,331,0
10319614,c1ccc(cc1)SCC(=S)Nc2cccc3ccccc32,Inactive,7,-7.05364,16,20.478105,274.4014859,1,1,5,69.42,309.0645915,5.016,0,0.027777778,433,0
10319615,c1ccc(cc1)CCSCC(=O)O,Inactive,5,5.62061,6,16.356484,183.8034889,2,1,6,62.6,196.0558006,2.231,0,0.12,184,0
10319616,Cc1cc(c(cc1)C)C2Nc3ccccc3C(=O)N2,Inactive,12,12.636,12,19.769312,238.7513728,3,2,3,41.13,252.1262631,3.687,0,0.085714286,291,0
10319617,c1ccc-2c(c1)C(c3ccccc32)C(CC(=O)O)C(=O)O,Inactive,14,14.2627,12,17.220898,257.7880584,4,2,6,74.6,282.0892089,2.436,0,0.085714286,286,0
10319619,C1CN2CC3=CCOC4CC(=O)N5C6C4C3CC2C61c7ccccc75,Inactive,7,-7.46034,17,48.992245,532.6583874,8,2,7,112.31,593.2525858,2.874,0,0.17721519,381,0
10319620,CC1=CCCC(C12Cc3c4C(C5(CC(=O)C(=C(C5(C(=O)c4c(c6c3c2c(cc6O)OC)O)O)O)C(=O)N)O)O)(C)C,Active,24,24.7333,10,38.019417,504.0316855,8,7,12,207.84,565.1947962,4.529,0,0.180555556,892,0
10319622,C1CN=C(N1)SCC(=O)c2ccccc2,Inactive,2,-2.65653,6,18.336484,199.3098499,3,1,4,66.76,220.067034,1.582,0,0.111111111,228,0
10319624,Cc1c(ccc(c1Cl)N=Nc2c(c(cc3ccccc32)C(=O)O)O)S(=O)(=O)O,Inactive,2,2.42088,16,23.385691,332.2051913,7,3,9,145,420.0182848,4.486,0,0.024390244,576,0
10319625,C[N+](C)(C)CCN(Cc1cccs1)c2ccccn2,Active,39,39.4892,11,32.270554,261.1185512,2,0,9,44.37,276.1534437,2.141,1,0.146341463,257,0
10319626,CC(CCC(=O)O)C1CCC2(C1(CC(=O)C3C2C(=O)CC4C3(CCC(C4(C)C)O)C)C)C,Inactive,2,2.84454,0,48.788694,462.1639662,5,2,12,91.67,446.3032244,4.776,0,0.324324324,704,0
10319627,c1cc2c(ccc(c2N)OCC(=O)O)cc1S(=O)(=O)O,Inactive,2,-2.5301,10,20.715277,236.0237491,6,3,7,135.3,297.0307081,0.362,0,0.032258065,341,0
10319628,Cc1ccc(cc1)S(=O)(=O)Oc2cc(cc3cc(cc(c32)N)S(=O)(=O)O)S(=O)(=O)O,Inactive,11,11.4731,16,37.082105,357.3630243,9,3,9,203.27,472.9908941,0.224,0,0.022222222,629,0
10319629,c1ccc2c(c1)-c3c4c(c(cc3)S(=O)CC(=O)O)cccc4C2=O,Inactive,1,1.79245,16,19.412484,282.3596756,4,1,4,90.65,336.0456299,2.59,0,0.027777778,434,0
10319630,CCC(C(=O)c1cccs1)C(C(F)(F)F)(C(F)(F)F)O,Inactive,0,0.591438,5,21.38807,240.1412853,2,1,14,65.54,320.0305699,3.825,0,0.2,228,0
10319631,Cc1cc2c(cc(cc2)OC(=O)c3ccc(cc3)N=C(N)N)oc1=O,Inactive,13,13.7056,16,22.146105,302.8014063,4,2,7,120.91,337.106256,2.962,0,0.025,612,0
10319632,CN(C)CCCn1c2c(cncc2)c3ccccc31,Active,90,90.4455,13,26.050933,232.694365,2,0,6,21.06,253.1578976,2.794,0,0.131578947,299,0
10319633,CCN1CCC(CC1)(C(c2ccccc2)C(=O)O)O,Inactive,4,4.75555,6,25.895347,259.2049162,4,2,7,60.77,263.1521435,1.773,0,0.2,294,0
10319634,Cc1ccc(cc1)S(=O)(=O)N2CCC(CC2)(c3ccccc3)C(=O)O,Inactive,1,-1.67593,12,32.371347,324.5222707,5,1,6,83.06,359.1191292,3.37,0,0.130434783,527,0
10319635,CC(C(=O)NC(CO)C(=O)O)Br,Inactive,16,16.4654,0,14.79807,172.500735,5,3,8,86.63,238.9793199,-0.646,0,0.181818182,105,0
10319636,CC(C)C(C(=O)NCC(=O)O)Br,Inactive,4,4.75354,0,16.984484,181.006493,4,2,8,66.4,237.0000553,0.615,0,0.208333333,120,0
10319637,Cc1cc2c(cc1C)n(cn2)CC(=O)O,Inactive,2,-2.11037,9,17.376484,178.6910525,3,1,5,55.12,204.0898776,1.877,0,0.111111111,187,0
10319638,c1ccc2c(c1)nc(s2)SCCCC(=O)O,Inactive,4,4.88183,9,18.863277,204.7123404,3,1,6,103.73,253.0231206,2.139,0,0.111111111,269,0
10319640,c1ccc2c(c1)ccc(c2CC(=O)O)O,Inactive,5,5.65916,10,11.89007,180.1472847,2,2,4,57.53,202.0629942,2.309,0,0.04,172,0
10319641,COc1ccc(cc1)C(c2ccccn2)O,Inactive,3,3.45809,12,17.447691,199.6498028,2,1,5,42.35,215.0946287,1.538,0,0.068965517,253,0
10319643,C1CCN(CC1)CCc2ccncc2,Inactive,7,-7.48637,6,22.977726,194.5795011,2,0,3,16.13,190.1469986,1.543,0,0.21875,212,0
10319644,Cc1c2c(c(c3c1ccnc3)C)c4ccccc4n2CCOC(=O)c5ccccc5,Inactive,17,17.4274,23,30.224554,349.9062349,3,0,7,44.12,394.1681279,6.26,0,0.076923077,735,0
10319645,CCOC(=O)c1cnc(nc1SC(=N)N)N(C)C,Inactive,12,12.7609,6,25.512105,236.1508313,7,2,10,130.49,269.0946457,0.976,0,0.121212121,240,0
10319646,C1CC(CN(C1)Cc2ccccc2C(=O)O)C(=O)O,Inactive,4,-4.80146,6,22.480519,248.0626996,5,2,6,77.84,263.115758,1.304,0,0.166666667,287,0
10319647,c1cc(cnc1)CNc2ncn[nH]2,Inactive,6,-6.55826,11,13.798863,142.2129258,4,2,3,66.49,175.0857953,0.531,0,0.045454545,179,0
10319648,c1cc(ccc1NC(=O)CO)[As](=O)(O)O,Inactive,16,-16.6989,6,23.70807,189.9900136,6,4,6,106.86,274.9774939,-0.037,0,0.04,205,0
10319649,C1CCC(CC1)N=C=NCCN2CCOCC2,Inactive,6,6.96761,0,31.679761,245.1989314,4,0,4,37.19,237.1841124,2.474,0,0.3,342,0
10319650,C[As+](C)(c1cc(c(cc1)Br)[N+](=O)[O-])c2cc(c(cc2)Br)[N+](=O)[O-],Inactive,13,13.6216,12,29.304484,344.0248396,0,0,12,152.48,566.8257954,6.379,0,0.051282051,372,0
10319651,Cc1c(cc(cc1)NC(=O)c2ccccc2C(=O)O)C,Inactive,0,0.446774,12,18.974105,255.055066,4,2,6,66.4,269.1051933,3.482,0,0.057142857,331,0
10319652,Cc1cc(nc(c1)NC(=O)COc2ccc(cc2)Cl)C,Inactive,16,16.6152,12,21.672105,257.8131414,3,1,7,51.22,290.0822054,3.525,0,0.085714286,397,0
10319653,Cc1c(ccc(c1)Cl)OCC(=O)Nc2nc(nc(n2)N)N,Inactive,13,-13.3502,12,20.805691,249.9122283,7,3,8,129.04,308.0788513,0.95,0,0.058823529,416,0
10319654,c1cc[n+](cc1)CC(=O)O,Inactive,2,-2.41335,12,18.469691,200.5888078,3,1,3,54.07,217.0977027,0.216,1,0.034482759,92,0
10319656,Cc1ccc(cc1)S(=O)(=O)OCC(=O)O,Inactive,2,-2.49976,6,20.28207,192.8781844,5,1,6,89.05,230.0248944,0.403,0,0.08,200,0
10319657,CC(=O)CC(=O)Nc1cc2ccccc2cc1,Inactive,2,2.34036,10,16.787691,214.3093288,3,1,4,46.17,227.0946287,3.017,0,0.066666667,274,0
10319658,c1nnc(n1N)NN,Inactive,1,-1.05722,5,6.559242,80.5996131,5,3,3,94.78,114.0653942,-1.342,0,0,51,0
10319660,Cc1[n+](c2ccccc2s1)CCC(=O)O,Inactive,12,-12.1689,9,18.336484,187.5215457,2,1,5,69.42,222.0588746,2.288,1,0.111111111,193,0
10319661,C1CCN(CC1)CCNc2c3c(c(cc2)CO)sc4ccccc4c3=O,Active,45,45.9557,14,32.114968,340.174088,3,2,6,80.81,368.155849,3.584,0,0.16,582,0
10319663,c1cnccc1C(=NNc2n[nH]nn2)Br,Inactive,5,5.26626,11,10.489242,163.5576219,6,2,4,91.74,266.9868053,2.512,0,0,228,0
10319664,C1COCCN1CCCn2c3c(nc(c(n3)Cl)Cl)nc2C(F)(F)F,Inactive,9,-9.31699,9,29.589898,276.3878878,5,0,10,56.07,383.0527501,2.741,0,0.210526316,481,0
10319665,CCOC(=O)Cn1c2c(nc(c(n2)Cl)Cl)nc1C(F)(F)F,Inactive,13,13.4424,9,20.915449,232.0134004,5,0,11,69.9,341.9898155,3.056,0,0.142857143,323,0
10319667,C1C2C3C(C1C(C2OC3=O)Br)C(=O)O,Inactive,2,2.44845,0,14.960863,176.3225526,4,1,3,63.6,259.9684209,0.557,0,0.304347826,134,0
10319669,c1cc(ccc1C#N)OC(=O)c2ccc(cc2)N=C(N)N,Inactive,7,7.0934,18,23.438519,331.5535251,6,2,6,127.38,359.1382248,2.601,0,0,456,0
10319670,C(C(C(C(C1C(C(C(=O)O1)O)O)O)O)O)O,Inactive,2,2.43372,0,18.178898,202.2532319,8,6,10,147.68,238.0688674,-2.976,0,0.233333333,195,0
10319671,CC(=NNc1nc2ccccc2cc1)c3ccccc3O,Inactive,8,8.90631,16,18.378105,250.8712003,3,2,5,57.51,277.1215121,4.947,0,0.027777778,431,0
10319672,CN(c1nc2ccccc2cc1)N=Cc3ccccc3O,Inactive,0,-0.990659,16,19.698105,250.8712003,3,1,5,48.72,277.1215121,4.171,0,0.027777778,427,0
10319673,c1ccc2c(c1)ccc(n2)NN=Cc3c(c(ccc3)[N+](=O)[O-])O,Active,26,26.7758,16,16.354484,259.5159705,3,2,6,100.65,308.0909402,5.516,0,0,512,0
10319674,C(C(CS)S)O,Inactive,4,4.8257,0,13.305656,106.2526874,1,1,5,97.83,124.0016569,0.719,0,0.214285714,29,0
10319675,COc1ccc(cc1)C(=O)C(C(C(=O)O)Br)Br,Inactive,3,-3.63049,6,17.34407,236.1016821,3,1,9,63.6,363.894583,2.414,0,0.111111111,253,0
10319676,C(C(C(=O)O)S)(C(=O)O)S,Inactive,8,8.53944,0,13.035242,144.6464347,4,2,7,152.2,181.9707507,-0.342,0,0.125,70,0
10319677,CN1CCC(C1)CN2c3ccccc3Sc4ccccc42,Active,42,42.9118,12,28.10414,273.3421394,2,0,3,31.78,296.1347196,4.323,0,0.146341463,342,0
10319678,C(C(=O)C(C(C(C(=O)O)O)O)O)O,Inactive,4,4.9048,0,12.84807,168.591036,7,5,10,135.29,194.0426527,-3.682,0,0.173913043,127,0
10319680,CC(C)(CN1c2ccccc2Sc3ccccc31)CN(C)C,Active,22,22.5456,12,32.476968,302.9945828,2,0,8,31.78,312.1660198,4.993,0,0.152173913,341,0
10319681,CCc1cc2c(cc1)Sc3ccccc3N2CC(C)CN(C)C,Active,25,25.3831,12,34.663382,320.2905674,2,0,9,31.78,326.1816698,5.499,0,0.163265306,377,0
10319683,CCCCSCc1nc2c([nH]1)nc(c(n2)Cl)Cl,Active,33,-33.6391,9,20.858484,217.3757532,3,1,8,79.76,290.0159727,3.72,0,0.172413793,303,0
10319690,CCc1c(c2c(c(c1C(=O)C)O)C(=O)c3c(c(c(cc3C2=O)O)C(=O)O)C(=O)O)O,Inactive,1,-1.97595,12,20.094898,354.5079964,7,5,11,186.5,414.0586966,2.545,0,0.068181818,525,0
10319692,C1CCc2c(C1)cccc2NC3=NCCN3,Inactive,10,10.8838,12,36.446175,351.221549,6,3,5,99.17,387.1616627,3.742,0,0.134615385,225,0
10319693,CN1CCN(CC1)Cc2nc3cccc-4c3c([n+]2[O-])-c5ccccc45,Active,39,39.1905,16,28.76214,280.7794556,3,0,4,46.31,332.1637113,3.079,0,0.133333333,530,0
10319694,c1ccc2c(c1)c3c(s2=O)cc(cc3)[N+](=O)[O-],Inactive,13,13.4218,13,13.286449,194.6601516,1,0,2,81.91,245.0146641,1.998,0,0,231,0
10319695,COc1c(cc(cc1)C=Nc2c(ccc3ccccc32)O)OC,Inactive,11,-11.7847,16,23.736519,281.0501025,1,1,7,51.05,307.1208434,3.798,0,0.05,467,0
10319696,CN(C)CCCC1c2ccccc2Oc3c1cc(cc3)C(F)(F)F,Active,32,32.9469,12,29.36914,300.4817017,1,0,10,12.47,335.1496989,4.521,0,0.159090909,400,0
10319697,CCOc1ccc(cc1)N=NS(=O)(=O)O,Inactive,4,4.94617,6,20.64407,188.7854935,5,1,6,96.7,230.0361278,1.579,0,0.08,223,0
10319698,c1c(cc(c(c1Cl)O)Cl)C(c2cc(c(c(c2)Cl)O)Cl)C(c3cc(c(c(c3)Cl)O)Cl)c4cc(c(c(c4)Cl)O)Cl,Active,25,25.6624,24,18.664898,490.4381687,0,4,17,80.92,669.8400304,10.7,0,0.038461538,708,0
10319699,CN1CCCC(C1)OC(=O)C(C2CCCC2)(c3ccccc3)O,Active,20,20.8705,6,34.370589,316.032396,4,1,7,49.77,317.1990937,3.142,0,0.24,390,0
10319700,CN1CCC(C1)OC(=O)C(C2CCCC2)(c3ccccc3)O,Inactive,6,-6.94191,6,32.184175,298.7364114,4,1,7,49.77,303.1834437,2.784,0,0.234042553,370,0
10319701,CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)COC(=O)C5CCCC5)O)C)O,Inactive,2,-2.63387,0,46.331866,455.9612755,6,2,9,100.9,458.2668389,2.208,0,0.309859155,867,0
10319702,Cn1cnc(c1Sc2nc(nc3c2ncn3C4CC(C(O4)CO)O)N)[N+](=O)[O-],Inactive,15,15.4608,14,31.523312,300.553437,8,3,10,205.57,408.0964366,0.097,0,0.136363636,605,0
10319703,CN(C)CCNS(=O)(=O)N(C)C,Inactive,6,6.31507,0,29.680519,181.4121245,5,1,9,61.03,195.1041478,-1.162,0,0.206896552,122,0
10319704,C1CC(c2ccccc2C1=O)(CCC(=O)O)C(=O)O,Inactive,6,6.22167,6,18.178898,243.2197074,5,2,6,91.67,262.0841235,1.28,0,0.151515152,242,0
10319705,C1CC(C(=O)NC1=O)(CCc2nc3ccccc3[nH]2)c4ccccc4,Inactive,12,-12.4785,15,25.326933,299.1929221,4,2,4,74.85,333.1477268,2.696,0,0.113636364,491,0
10319708,C[N+]1(Cc2ccccc2C1)C(Cc3c[nH]c4ccccc43)CO,Inactive,1,1.67462,21,41.343796,410.7250884,4,2,8,101.6,464.1769784,3.19,0,0.098360656,444,0
10319709,C(CC(=O)O)C(=O)C(=O)O,Inactive,1,1.04263,0,9.433242,131.0781392,5,2,6,91.67,146.0215233,-1.056,0,0.125,85,0
10319710,c1ccc(cc1)CCCNc2nnnc3ccccc32,Inactive,3,3.74647,16,19.471312,238.4182078,4,1,5,50.7,264.1374965,3.065,0,0.083333333,420,0
10319711,CS(=O)(=O)N(Cc1ccccc1)CC(=O)O,Inactive,12,12.1856,6,23.625691,212.3807025,5,1,7,83.06,243.0565289,0.749,0,0.103448276,200,0
10319712,CN1CCN(CC1)CCCN2c3ccccc3Sc4c2cc(cc4)C(F)(F)F,Active,29,29.9223,12,38.065968,354.4295301,3,0,9,35.02,407.1643034,4.869,0,0.173076923,638,0
10319714,c1ccc-2c(c1)C(c3c2cc(cc3)[N+](=O)[O-])SC(=N)N,Active,50,50.7954,12,14.901277,239.8189558,2,2,5,118.31,285.0571976,3.176,0,0.032258065,290,0
10319715,CC(=O)C(C(=N)C#N)C(=O)Nc1ccccc1,Inactive,2,-2.83185,6,15.261277,222.3308799,5,2,5,93.81,229.0851266,1.258,0,0.071428571,236,0
10319716,c1cc(ccc1N=C(N)N=C(N)N)S(=O)(=O)O,Inactive,3,-3.83524,6,19.161277,210.3490887,8,4,7,165.53,257.0582602,-1.719,0,0,261,0
10319717,c1ccc2c(c1)ccc3c2cc(cc3)CCC(=O)NN,Active,44,-44.6883,14,17.129312,242.5108987,3,2,4,55.12,264.1262631,2.942,0,0.055555556,370,0
10319718,C1CN=C(N1)c2ccc(cc2)-c3ccc(o3)-c4ccccc4,Active,134,134.097,17,21.387312,262.1099506,2,1,3,37.53,288.1262631,4.28,0,0.052631579,498,0
10319721,Cc1c(cc(cc1)CSC(=Nc2ccccc2)N)C,Inactive,14,14.3207,12,22.617726,260.8266289,2,1,7,63.68,270.1190696,4.002,0,0.081081081,372,0
10319722,C[N+](C)(CCC=C1c2ccccc2CCc3ccccc31)[O-],Inactive,8,8.28823,12,27.421761,296.9385511,0,0,6,23.06,293.1779644,4.245,0,0.133333333,348,0
10319724,CC1C(C=COC2(C(=O)c3c4C(=NC5CCC(OC5C)O)C=C(C(=O)c4c(c(c3O2)C)O)NC(=O)C(=CC(=O)C6CC6C(C(C(C(C1OC(=O)C)C)O)C)O)C)C)OC,Inactive,4,4.96456,6,75.383178,780.6642352,14,5,17,236.81,822.3575044,2.602,0,0.221238938,1885,0
10319726,c1cc(cc(c1)C(F)(F)F)-c2nc3c([nH]2)nc(c(n3)Cl)Cl,Active,24,-24.0238,15,14.535035,220.4955401,3,1,7,54.46,331.9843362,4.569,0,0.038461538,357,0
10319727,C[N+]1(CCCCC1)NCC[N+]2(CCc3ccccc3C2)C,Inactive,11,11.3316,6,38.509417,299.6321691,1,1,6,12.03,289.251798,2.278,2,0.230769231,427,0
10319728,c1ccc(cc1)SCCc2ccncc2,Inactive,5,5.60899,12,17.811691,200.5783735,1,0,4,38.19,215.0768704,3.315,0,0.071428571,252,0
10319729,CCON=C1C(C(C(C1(C)C)(C)C)(C)C)(C)C,Inactive,14,14.7027,0,33.619003,272.7902976,0,0,11,21.59,239.2249145,4.828,0,0.304347826,189,0
10319730,c1ccc(cc1)C(CNc2ccccn2)O,Inactive,5,5.58245,12,17.284898,201.8563363,3,2,5,45.15,214.1106131,2.248,0,0.066666667,265,0
10319731,c1cc(c(cc1CSCCc2ccncc2)Cl)Cl,Inactive,14,14.7664,12,18.651691,248.2964937,1,0,7,38.19,297.0145758,4.551,0,0.096774194,357,0
10319732,CSc1nnnc2ccccc21,Inactive,8,8.81276,10,11.252449,138.7284295,3,0,2,63.97,177.0360682,1.296,0,0.052631579,119,0
10319734,C[Si](C)(c1ccc(cc1)C(=O)O)c2ccc(cc2)C(=O)O,Inactive,4,-4.19639,12,33.887312,288.3573766,4,2,8,74.6,300.0817855,4.248,0,0.054054054,390,0
10319735,CC(CO)(C(C12C(=O)NC(C(=C)CCO1)(C(=O)N2)O)O)O,Inactive,9,-9.69647,0,24.829726,267.011088,9,6,8,148.35,302.1114009,-1.082,0,0.205128205,287,0
10319739,c12c(nc(c(n1)Cl)Cl)nc([nH]2)C(=O)O,Inactive,6,6.64034,9,8.604414,144.6267853,5,2,4,91.76,231.9554807,-0.847,0,0,161,0
10319740,CC12CCC3C(C1CCC2OP(=O)(O)O)CCc4c3ccc(c4)O,Inactive,3,-3.70323,6,37.684175,315.427358,4,3,6,96.8,352.1439605,3.003,0,0.244897959,472,0
10319741,CC12CCC3C(C1CCC2=O)CCc4c3ccc(c4)OP(=O)(O)O,Inactive,6,-6.52363,6,36.455761,312.7908993,4,2,5,93.64,350.1283105,2.198,0,0.234042553,482,0
10319742,CCn1c2ccccc2c3c1nc(nn3)NCCCO,Inactive,5,-5.84343,13,23.864519,228.8861429,5,2,7,75.86,271.1433102,2.404,0,0.135135135,370,0
10319743,c1cc(cnc1)CC(=O)NN,Inactive,8,-8.04144,6,10.796863,137.6065649,4,2,3,68.01,151.0745619,-1.011,0,0.05,118,0
10319744,CC(=NNC(=S)N)c1ccc[nH]1,Inactive,1,1.98592,5,12.73207,158.3221225,3,3,5,98.29,182.0626173,1.326,0,0.045454545,134,0
10319745,c1ccnc(c1)NN=Cc2cnccc2,Active,20,20.3066,12,14.23207,177.8312021,4,1,3,50.17,198.0905463,2.565,0,0,252,0
10319746,Cc1cc(c(c(c1)C(C)(C)C)OCCCN2CCOCC2)C(C)(C)C,Active,20,20.8167,6,46.260659,374.1230406,2,0,14,21.7,347.2824294,5.397,0,0.258064516,500,0
10319747,c1ccc2c(c1)-c3c(C2=O)cc(cc3)N(Cc4ccc(cc4)Br)Cc5ccc(cc5)Br,Inactive,15,15.8608,24,26.288933,394.2460118,2,0,7,20.31,530.9833384,8.719,0,0.04,708,0
10319748,c1ccc(cc1)N=Nc2ccc(cc2)S(=O)(=O)O,Inactive,15,-15.7395,12,18.72807,218.0133705,5,1,4,87.47,262.0412132,2.734,0,0,326,0
10319749,CN1CCCCC1CCN2c3ccccc3Sc4c2cc(cc4)OC,Active,59,59.0851,12,36.579382,334.02032,2,0,6,41.01,354.1765845,5.117,0,0.176470588,477,0
10319750,CN(C)CCCN1c2ccccc2Sc3c1cc(cc3)SC,Active,90,90.6093,12,32.570554,304.2076222,2,0,8,57.08,330.1224407,5.043,0,0.136363636,362,0
10319751,CN1CCCCC1CCN2c3ccccc3Sc4c2cc(cc4)S(=O)C,Inactive,16,16.4956,12,39.041382,352.5293441,3,0,6,68.06,386.1486555,3.915,0,0.173076923,498,0
10319752,C[N+]1(CCCc2ccccc21)NCC[N+](C)(C)C,Inactive,13,13.2208,6,34.136589,260.1006739,1,1,8,12.03,249.2204979,1.628,2,0.2,266,0
10319755,C1(C(C(C(C(C1O)O)O)N=C(N)N)O)N=C(N)N,Inactive,0,-0.536992,0,28.34014,292.6628172,14,10,12,292.7,360.1063326,-5.496,0,0.139534884,216,0
10319756,c1cc2c(cc1Cl)[nH]c(n2)C(C(C(C(CO)O)O)O)O,Inactive,3,3.95082,9,18.798105,240.2052437,6,6,11,129.83,302.0669493,-1.055,0,0.142857143,346,0
10319757,C1CC2CC1CC2N=C(CSS(=O)(=O)O)N,Inactive,2,2.95379,0,24.627312,222.2531929,5,2,6,126.43,264.0602344,0.122,0,0.25,243,0
10319758,C1CN2CCC1C(C2)N=C(CCl)N,Inactive,4,-4.96069,0,20.551312,185.0722926,3,1,4,41.62,201.1032752,0.438,0,0.275862069,155,0
10319759,CCN=C(CSS(=O)(=O)O)N,Inactive,4,-4.24883,0,18.06807,160.4861871,5,2,7,126.43,198.0132842,-1.245,0,0.142857143,109,0
10319760,c1cc(ccc1-c2ccc(cc2)N=C(N)N)N=C(N)N,Inactive,0,-0.0188012,12,26.153726,311.3026073,10,6,9,211.78,366.1110241,-0.634,0,0,406,0
10319763,c1ccc(cc1)CS(=O)(=O)Nc2ccc(cc2)C(=O)O,Inactive,7,7.6497,12,22.305691,250.3988062,5,2,6,91.85,291.0565289,2.322,0,0.03030303,383,0
10319764,C(CN=C(N)N)N=C(N)N,Inactive,7,7.90009,0,21.780898,200.6744306,10,6,9,211.78,242.0797239,-3.662,0,0.068965517,100,0
10319765,c1nc2c(c(c(n2C3C(C(C(O3)CO)O)O)NN)C(=O)N)c(n1)N,Inactive,6,6.28092,9,23.438519,264.9850596,11,7,9,207.79,339.1291166,-2.079,0,0.12195122,365,0
10319766,c1ccc2c(c1)c(cs2)C(=O)c3no[n+](c3C(=O)c4csc5ccccc54)[O-],Inactive,18,18.3987,23,19.62207,300.7288286,2,0,5,143.59,406.0081988,4.865,0,0,629,0
10319767,CCN(CC)CCN1c2ccccc2Sc3c1c4ccccc4cc3,Active,28,28.4663,16,32.476968,326.3531605,2,0,7,31.78,348.1660198,6.055,0,0.12244898,430,0
10319768,CN(C)CCCN1c2ccccc2Sc3c1c4ccccc4cc3,Active,111,111.567,16,30.290554,309.0571759,2,0,6,31.78,334.1503697,5.567,0,0.108695652,413,0
10319769,C1CCCN(CC1)CCc2ccccn2,Inactive,7,-7.70296,6,25.16414,211.8754857,2,0,3,16.13,204.1626486,1.99,0,0.228571429,230,0
10319770,c1cc(cc(c1)Br)NCC(=O)NN,Inactive,5,-5.85258,6,12.52007,174.1861685,4,3,5,67.15,243.000724,0.64,0,0.043478261,163,0
10319771,c1ccc2c(c1)nc(s2)SCCSc3nc4ccccc4s3,Inactive,7,7.47561,18,24.878484,267.204325,2,0,5,132.86,359.9883324,4.272,0,0.058823529,526,0
10319772,COc1c(c2ccccc2cc1)C=CC(=O)c3ccccc3,Inactive,1,-1.68873,16,20.365312,275.9226415,1,0,5,26.3,288.1150298,5.029,0,0.026315789,417,0
10319773,c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])SCC(=O)O,Inactive,2,2.17853,6,12.309242,201.0930295,2,1,8,148.88,257.9946569,1.665,0,0.043478261,227,0
10319774,Cc1c(ccc(c1)Cl)OCC(=O)Oc2c(c(c(c(c2Cl)Cl)Cl)Cl)Cl,Inactive,9,-9.38439,12,16.055656,320.6651865,1,0,12,35.53,445.8604602,7.164,0,0.0625,504,0
10319775,CN(C)CCCNc1ncnc2c1[nH]cn2,Inactive,3,3.178,9,24.751312,190.438114,5,2,7,69.73,220.1436445,0.337,0,0.15625,251,0
10319776,CCN(CC)CCn1c2c(cn1)c(ncn2)N,Inactive,3,3.42416,9,25.617726,207.7340986,5,1,8,72.86,234.1592946,0.998,0,0.171428571,254,0
10319777,Cc1ccc(cc1)C(c2cnc(n2Cc3ccccc3)C)O,Inactive,0,0.182845,17,25.16414,277.102868,2,1,7,38.05,292.1575633,3.423,0,0.095238095,427,0
10319778,Cn1c2c(cn1)c(nc(n2)Cl)NCCc3ccccc3,Inactive,10,10.0472,15,21.004898,232.6705253,4,1,6,55.63,287.0937731,3.341,0,0.088235294,384,0
10319779,COc1ccc(cc1)NC(=S)Nc2ccccc2,Inactive,3,3.26478,12,19.680898,235.0248863,2,2,6,65.38,258.0826841,3.172,0,0.03125,345,0
10319780,c1ccc(cc1)CCNc2nc(nc3c2ncn3-c4ccccc4)Cl,Active,34,34.7173,21,24.511312,287.9846136,4,1,6,55.63,349.1094232,4.575,0,0.048780488,589,0
10319782,c1cc(ccc1N=Nc2cc(=O)[nH]c(=O)[nH]2)O,Inactive,2,2.19068,12,13.301656,197.8058976,2,3,3,110.67,232.0596401,2.261,0,0,284,0
10319783,C(C(C(C(C(C(=O)O)O)O)O)O)O,Inactive,0,0.690808,0,14.076484,171.2274947,7,6,11,138.45,196.0583027,-3.739,0,0.2,127,0
10319784,C1CCN(CC1)Cc2nc3cccc-4c3c([n+]2[O-])-c5ccccc45,Active,41,41.5921,16,25.688933,269.7826954,2,0,3,43.07,317.1528122,4.3,0,0.139534884,469,0
10319785,C[N+](C)(C)CCCSc1nc2ccccc2[nH]1,Inactive,6,6.28071,9,28.76414,229.1630407,1,1,8,53.98,250.1377936,2.024,1,0.162162162,288,0
10319786,C1CCN(CC1)Cc2cccc(c2)C(=O)O,Inactive,0,-0.831646,6,21.522519,215.8227202,3,1,4,40.54,219.1259288,2.252,0,0.181818182,238,0
10319787,COC(=O)C1C(CCC2C1CC3c4c(CCN3C2)c5ccccc5[nH]4)O,Active,42,42.5178,9,33.937382,323.3717494,4,2,4,65.56,354.1943427,2.722,0,0.230769231,510,0
10319788,CC(C)COC(c1cc2c(cc1)OCO2)C(C)Br,Inactive,0,0.642073,6,27.808933,252.832249,1,0,9,27.69,314.0517566,3.8,0,0.216216216,265,0
10319789,CC(Cc1nccn1C)(c2ccccc2)O,Inactive,2,-2.5761,11,20.791312,204.492795,2,1,6,38.05,216.1262631,1.546,0,0.125,212,0
10319790,c1ccc(cc1)C(=C(CC(=O)O)C#N)c2ccccc2,Inactive,0,0.47991,12,15.829691,258.2879065,3,1,5,61.09,263.0946287,3.257,0,0.03030303,261,0
10319791,CC(C)c1nccn1Cc2c(cc(cc2)Cl)Cl,Inactive,11,-11.0788,11,20.474105,269.4121442,1,1,9,81.19,331.0490467,3.86,0,0.111111111,250,0
10319792,CN(C)S(=O)(=O)Nc1ccccn1,Inactive,4,4.54659,6,22.461277,167.5422744,5,1,5,70.68,201.0571976,0.305,0,0.083333333,142,0
10319793,CCC(=O)OCN1C(=O)C=CC1=O,Inactive,14,14.4161,0,16.608863,170.1797092,5,0,5,63.68,183.0531578,-0.113,0,0.136363636,149,0
10319794,c1ccc(cc1)CC(C(=O)O)N2C(=O)c3ccccc3C2=O,Inactive,13,13.0837,12,19.065691,266.1483599,5,1,5,74.68,295.0844579,2.487,0,0.057142857,368,0
10319795,C1CCC(CC1)N2C(C2C(=O)c3ccccc3)c4ccccc4[N+](=O)[O-],Active,24,24.1068,12,28.244554,327.818832,2,0,6,63.22,350.1630426,4.85,0,0.166666667,458,0
10319796,C1CCC2(CC1)CCCN2CCCN3c4ccccc4Sc5c3cc(cc5)Cl,Inactive,4,4.63316,12,38.363003,379.9726563,2,0,5,31.78,412.1739976,7.251,0,0.210526316,625,0
10319797,c1nc2c([nH]1)c(ncn2)N(CCO)CCO,Inactive,9,9.05123,9,20.811691,179.7258226,6,3,7,98.16,223.1069247,-0.729,0,0.137931034,191,0
10319800,C1N2CN(CN1CN(C2)S(=O)(=O)c3ccccc3)S(=O)(=O)c4ccccc4,Inactive,11,11.6354,12,42.73614,331.7096061,8,0,4,98,408.0925971,1.981,0,0.106382979,622,0
10319801,CC1CCCN(C1)CP(=O)(c2ccccc2)c3ccccc3,Inactive,9,9.1948,12,36.654968,302.1062786,2,0,5,30.12,313.159551,4.235,0,0.152173913,341,0
10319802,CC(c1ccc(cc1)-c2ccccc2)NC(=O)c3cc(c(cc3)Cl)Cl,Inactive,6,-6.08234,18,21.042519,325.8472952,2,1,7,29.1,369.0687195,6.847,0,0.047619048,616,0
10319803,CN(C)c1ccc(cc1)C=NNC(=O)c2cc3ccccc3nc2,Inactive,0,0.453929,16,24.595726,293.823471,5,1,6,57.59,318.1480612,4.306,0,0.047619048,605,0
10319804,C1c2ccccc2C(=NNc3c(cc(cc3)[N+](=O)[O-])[N+](=O)[O-])c4ccccc41,Inactive,8,8.86532,18,18.476898,319.8607596,2,1,6,110.67,374.1015049,6.785,0,0.023809524,593,0
10319805,Cc1ccc(cc1)C(=Cc2cc(ccc2)[N+](=O)[O-])C#N,Inactive,11,11.7361,12,15.034484,251.9886821,1,0,5,66.93,264.0898776,4.204,0,0.03125,352,0
10319806,c1ccc(cc1)CSCCc2ccncc2,Inactive,4,4.35772,12,19.998105,217.8743581,1,0,5,38.19,229.0925205,3.307,0,0.096774194,296,0
10319808,CN(C)CCSCCO,Inactive,3,-3.37664,0,20.658105,150.6283774,2,1,8,48.77,149.0874351,0.325,0,0.25,87,0
10319809,c1ccc(c(c1)C(=O)Oc2c(cc(cc2)S(=O)(=O)F)F)Cl,Inactive,3,3.12897,12,19.828449,249.4522469,3,0,7,68.82,331.9721638,3.675,0,0,375,0
10319810,CC1=C(C(CCC1)(C)C)C=CC(=O)O,Inactive,0,0.693888,0,20.635726,213.4228928,2,1,6,37.3,194.1306798,3.388,0,0.21875,153,0
10319811,CC(C)(C)c1c(c(cc(c1)C#N)Br)OP(=O)(c2ccccc2)Oc3c(cc(cc3Br)C#N)C(C)(C)C,Inactive,7,-7.67633,18,45.686589,495.5593809,3,0,15,92.92,628.0126036,9.327,0,0.126984127,786,0
10319812,C(C(C(=O)O)Br)(C(=O)O)Br,Inactive,10,10.9391,0,8.868828,146.1956246,4,2,7,74.6,273.8476328,0.52,0,0.142857143,70,0
10319814,c1cc(c(c(c1)Cl)Cl)NC(=O)Nc2ccc(cc2)[As](=O)(O)O,Inactive,18,18.2599,12,26.301277,277.932771,6,4,7,98.66,403.9311837,3.45,0,0,435,0
10319815,CSc1ccc(cc1)NC(=O)C2CCCCC2C(=O)O,Inactive,10,10.6568,6,25.626933,275.0774816,4,2,6,91.7,293.1085645,2.772,0,0.179487179,360,0
10319816,c1ccc(c(c1)NC(=O)Nc2ccc(cc2)S(=O)(=O)N)F,Inactive,8,8.73231,12,22.415484,252.3736742,6,3,5,109.67,309.0583405,1.102,0,0,412,0
10319817,C1C=CCC(C1C(=O)Nc2cc(ccc2)O)C(=O)O,Inactive,7,7.3619,6,18.974105,245.4262409,4,3,5,86.63,261.100108,1.108,0,0.117647059,289,0
10319818,COc1cc2c(cc1)c3c(cc2)NC(CC3)C(=O)O,Inactive,5,5.93044,10,19.932105,230.6755401,3,2,4,58.56,257.1051933,2.538,0,0.117647059,331,0
10319819,CN(c1ccccc1)C(=O)c2ccncc2,Inactive,13,13.3519,12,17.376484,199.2198776,3,0,3,33.2,212.094963,1.883,0,0.035714286,234,0
10319820,CCN(CC)CC(c1cc2c(ccc3ccccc32)cc1)O,Active,73,-73.3736,14,27.123761,286.0385511,2,1,8,23.47,293.1779644,4.545,0,0.133333333,406,0
10319821,c1ccc2c(c1)cccc2NC(=O)c3c(cc(cc3)C(=O)O)C(=O)O,Inactive,3,-3.98869,16,17.745691,293.3576385,6,3,6,103.7,335.0793725,3.489,0,0,499,0
10319822,c1ccc2c(c1)cccc2NC(=O)Nc3ccc(cc3)S(=O)(=O)N,Inactive,0,0.23,16,24.492105,286.9606777,6,3,4,109.67,341.0834123,2.207,0,0,531,0
10319823,Cc1c(c(ccc1)C)NC(=O)Nc2ccc(cc2)S(=O)(=O)N,Inactive,1,-1.16771,12,26.678519,280.8980846,6,3,6,109.67,319.0990624,1.393,0,0.051282051,433,0
10319824,Cc1cc(c(cc1)C)NC(=O)NCc2ccc(cc2)Cl,Inactive,13,13.2956,12,21.282519,266.3188993,3,2,6,41.13,288.1029408,3.911,0,0.081081081,395,0
10319826,c1ccc(c(c1)CC(CC(=O)O)C(=O)O)Cl,Inactive,9,9.29985,6,14.361277,212.745512,4,2,8,74.6,242.0345865,1.65,0,0.111111111,200,0
10319827,c1ccc(cc1)CC(CC(=O)O)C(=O)O,Inactive,6,6.37043,6,15.034484,197.5344442,4,2,7,74.6,208.0735589,1.028,0,0.111111111,187,0
10319828,CN1CCN(CC1)c2ccc(c3no[n+](c23)[O-])[N+](=O)[O-],Inactive,12,12.6345,9,21.641691,216.9053278,2,0,5,102.59,279.0967539,1.638,0,0.151515152,327,0
10319829,c1ccc(cc1)C(CC(=O)c2ccccc2)c3c(c4ccccc4oc3=O)O,Active,22,22.1856,22,23.509726,345.0576573,1,1,6,67.51,370.1205091,5.309,0,0.043478261,559,0
10319830,c1c(cc(c(c1Cl)O)CSC(=N)N)Cl,Inactive,12,12.3251,6,11.205656,192.8369489,2,3,7,95.4,249.9734392,2.714,0,0.045454545,157,0
10319832,C1CCCCCC(CCCCC1)N2CN(C(=S)SC2)C3CCCCCCCCCCC3,Inactive,0,0.139185,0,62.04035,494.8537773,2,0,2,63.87,466.3415416,11.263,0,0.320987654,793,0
10319833,C(c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)Sc2nc(=S)[nH]c(=O)[nH]2,Inactive,9,-9.31676,12,13.490828,284.9385296,1,2,8,118.93,420.8238421,4.628,0,0.04,348,0
10319834,c1ccc(cc1)COc2c(cc(cc2)C(=O)O)Cl,Inactive,4,4.92167,12,15.319277,227.313863,2,1,6,46.53,262.0396719,3.884,0,0.034482759,320,0
10319837,Cc1ccc(cc1)O,Inactive,3,-3.0788,18,26.236968,321.7582289,0,3,6,60.69,324.1725446,5.948,0,0.0625,58,0
10319838,c1cc(ccc1-c2ccc(cc2)-c3nc4c(cc(cc4)Cl)c(c3)C(=O)O)-c5nc6c(cc(cc6)Cl)c(c5)C(=O)O,Inactive,1,-1.29776,32,25.073726,462.6095207,6,2,9,100.38,564.0643624,8.7,0,0,1450,0
10319839,C(C1C(=O)NC(=O)N1)ONC(=O)N,Inactive,11,-11.9698,0,13.535656,153.9184947,6,4,3,122.55,188.0545547,-2.007,0,0.095238095,162,0
10319841,CC(C)(C)c1ccc(cc1)OC(=O)Nc2cc(c(cc2)O)C(=O)O,Inactive,4,4.45845,12,25.262933,307.2274887,4,3,10,95.86,329.1263227,4.468,0,0.093023256,512,0
10319842,Cc1ccc(cc1)S(=O)(=O)NCc2cc(ccc2)[N+](=O)[O-],Inactive,14,14.5686,12,23.696898,261.3955664,3,1,7,97.69,306.0674279,2.91,0,0.057142857,404,0
10319844,c1ccc(c(c1)CSc2nc3c(c(=O)[nH]2)[nH]cn3)[N+](=O)[O-],Inactive,2,-2.17172,15,18.292863,236.0107337,2,2,5,142.87,303.0426101,2.395,0,0.033333333,374,0
10319845,CC(C(=O)Nc1cc(c(cc1)C(=O)O)O)Br,Inactive,4,4.05367,6,14.79807,210.5188387,4,3,7,86.63,286.9793199,1.782,0,0.076923077,218,0
10319846,c1ccc(cc1)[P+](Cc2ccc(cc2)-c3nc4c([nH]3)c(ncn4)N)(c5ccccc5)c6ccccc6,Inactive,3,3.74922,33,38.770175,421.8431899,4,2,7,80.48,486.1847574,7.51,1,0.016393443,933,0
10319848,Cc1c2c(c([nH]c2c(cc1)C)C)CC(=O)O,Inactive,7,-7.39602,9,18.016105,202.2862615,2,2,6,53.09,217.1102787,2.456,0,0.129032258,180,0
10319849,c1cc(ccc1CC(=NO)C(=O)O)[N+](=O)[O-],Inactive,0,0.350116,6,10.959656,191.0897633,2,2,7,113.03,224.0433214,1.238,0,0.041666667,222,0
10319850,CC(C)c1cc(c(c(c1)C(C)(C)C)O)CN(C)C,Inactive,13,13.4151,6,31.496589,273.9133648,1,1,12,23.47,249.2092645,4.378,0,0.222222222,204,0
10319851,CC(CCC(=O)O)(c1cc(c(c(c1)Br)O)Br)c2cc(c(c(c2)Br)O)Br,Inactive,5,5.38901,12,21.422898,349.9154517,2,3,13,77.76,597.7625573,6.978,0,0.102564103,392,0
10319852,CSc1cccc(c1)NC(=O)OC2CCCCCCCCCCC2,Inactive,9,9.33563,6,39.703417,355.4036367,3,1,5,63.63,349.2075502,7.431,0,0.236363636,537,0
10319853,Cc1c(c(=O)n(n1C)-c2ccccc2)NC(=O)Nc3c(cccc3Cl)Cl,Inactive,10,-10.5405,17,24.207312,329.2763073,3,2,7,68.06,390.0650311,3.779,0,0.047619048,558,0
10319854,CC(C)CNc1nc2c([nH]1)c(ncn2)N,Inactive,1,-1.56448,9,19.924898,173.1421294,5,3,6,92.51,206.1279944,0.879,0,0.137931034,202,0
10319855,C1CN(CCN1CCO)c2nc3c([nH]2)c(ncn3)N,Inactive,4,-4.4881,9,26.504519,215.1646268,7,3,5,107.19,263.1494582,-0.582,0,0.166666667,355,0
10319856,Cc1cc(c(cc1C2(c3ccccc3C(=O)O2)c4cc(c(cc4C)O)C(C)C)C(C)C)O,Inactive,19,19.2694,18,35.67021,419.5145132,2,2,12,66.76,430.2144094,7.638,0,0.14516129,534,0
10319858,CC(CC(=O)O)C(C(=O)O)C(=O)O,Inactive,2,2.77745,0,13.80607,174.4603352,6,3,9,111.9,190.047738,-0.102,0,0.173913043,114,0
10319860,c1nc2c([nH]1)c(ncn2)SCCC(=O)O,Inactive,2,2.64559,9,16.603656,167.3056431,5,2,5,117.06,224.0367965,0.058,0,0.086956522,209,0
10319861,Cc1c(c(c([nH]1)C)CN(C)C)CN(C)C,Inactive,11,11.9881,5,29.763761,220.5691787,2,1,10,22.27,209.1891977,0.703,0,0.210526316,160,0
10319862,COc1c(c(nc(n1)Cl)Cl)Cl,Inactive,10,10.9513,12,18.191242,280.5749949,4,0,10,70.02,423.8621915,4.832,0,0.071428571,91,0
10319865,c1ccc(cc1)CS(=O)(=O)c2ccc(c3nonc23)[N+](=O)[O-],Inactive,9,-9.56579,15,19.486863,237.9936513,2,0,5,124.58,319.0262914,3.029,0,0.032258065,398,0
10319866,CCc1cnc(cc1)CCN2CCCCC2,Inactive,0,-0.85254,6,27.350554,229.1714704,2,0,5,16.13,218.1782987,2.322,0,0.236842105,284,0
10319867,C1CCC(C1)(C(=O)O)NC(=O)c2ccccc2,Inactive,1,1.6969,6,18.974105,221.9764882,4,2,4,66.4,233.1051933,1.821,0,0.15625,231,0
10319868,c1ccc2c(c1)c(c[nH]2)CC(C(=O)NO)C(=O)O,Inactive,0,-0.439313,9,15.034484,210.9310318,3,4,6,102.42,248.0797069,0.82,0,0.066666667,263,0
10319869,c1ccc(cc1)N=NC(C(=N)N)C(=N)N,Inactive,14,14.1726,6,13.118484,191.1256707,6,4,6,124.46,204.1123444,1.193,0,0.037037037,193,0
10319870,c1cc(ccc1C(=O)O)S(=O)(=O)N,Inactive,13,13.6047,6,14.426449,160.4927486,5,2,4,105.84,201.0095787,0.096,0,0,139,0
10319871,CC(CN(C)C)C(=O)c1ccccc1C(=O)O,Inactive,0,0.353647,6,22.480519,234.3329469,4,1,9,57.61,235.1208434,1.49,0,0.147058824,213,0
10319872,C1CCN(CC1)CCC(c2ccccc2)(c3ccccc3)O,Inactive,11,11.5928,12,29.310175,299.5750098,2,1,6,23.47,295.1936144,3.952,0,0.170212766,380,0
10319873,c1ccc(cc1)C(=O)CSc2ncnc3c2[nH]cn3,Inactive,4,-4.93745,15,18.79007,213.8295047,4,1,4,96.83,270.0575319,1.679,0,0.034482759,340,0
10319874,c1ccc2c(c1)-c3cc(c4c5c(ccc(c35)C2=O)c6c7c4c(cc-8c7c(cc6)C(=O)c9ccccc98)Nc%10cccc%11c%10C(=O)c%12ccccc%12C%11=O)Nc%13cccc%14c%13C(=O)c%15ccccc%15C%14=O,Active,34,34.1106,56,39.86421,760.7559098,8,2,4,126.48,898.2103867,13.952,0,0,2410,0
10319875,CC(CCC(=O)OC)C1CCC2C1(C(C(C34C2CCC5C3(CCC(C5)O4)C)Br)Br)C,Inactive,5,5.42219,0,48.911866,441.4752402,3,0,11,35.53,544.1187693,7.609,0,0.352941176,669,0
10319876,C[N+]1(CCOCC1)CCN=C=NC2CCCCC2,Inactive,4,4.23505,6,50.705831,405.8371364,6,0,8,99.53,423.2191775,3.336,0,0.225806452,361,0
10319877,Cn1c2ccccc2nc1CC(c3nc4ccccc4n3C)O,Inactive,5,-5.68297,18,26.277726,258.5439451,3,1,6,55.87,306.1480612,2.4,0,0.097560976,453,0
10319878,CC(=O)Nc1cc2c(cc1)-c3ccccc3C2=Nc4ccc(cc4)C(=O)O,Inactive,19,19.5335,18,21.387312,323.6689818,5,2,5,78.76,356.1160924,4.021,0,0.023255814,586,0
10319879,c1c(cc(c(c1Cl)O)CSCCO)Cl,Inactive,6,6.93298,6,14.05207,199.5660985,1,2,8,65.76,251.9778559,2.82,0,0.125,178,0
10319880,CC(=O)NC1CONC1=O,Inactive,0,0.405174,0,12.577656,125.7712062,3,2,2,67.43,144.0534921,-0.639,0,0.166666667,82,0
10319881,C1c2ccccc2-c3c1cc(cc3)NC(=S)Nc4cc5c(cc4)-c6ccccc6C5,Inactive,11,11.7044,24,24.32414,364.0378728,2,2,4,56.15,404.1347196,7.025,0,0.04,883,0
10319882,C(C(CC(=O)O)C(=O)O)C(=O)O,Inactive,15,15.5909,0,11.619656,157.1643506,6,3,8,111.9,176.032088,-1.3,0,0.15,101,0
10319883,c1ccc(cc1)COc2ccc(cc2)N3C(=O)C4C(C3=O)C5c6ccccc6C4c7cccc[n+]57,Inactive,9,9.34357,24,32.935761,410.1127946,3,0,4,50.49,459.1708676,5.027,1,0.086206897,1044,0
10319884,C1CN=C(N1)SCc2cc(c(cc2)Cl)Cl,Inactive,11,11.1039,6,16.03207,206.2822328,2,1,5,49.69,259.9941747,3.175,0,0.12,226,0
10319885,CCn1c(nc2c1c(=O)n(c(=O)n2C)C)CCCc3nc4c([nH]3)c(=O)n(c(=O)n4C)C,Active,25,25.1997,18,43.268968,367.9976507,2,1,10,134.5,428.1920512,3.932,0,0.163636364,764,0
10319886,Cc1c(nc([nH]c1=O)C=CC(=O)O)C(=O)O,Inactive,5,5.04822,6,13.599656,201.9897633,5,3,6,120.35,224.0433214,-2.485,0,0.041666667,200,0
10319887,CCCc1cc(c(c(=O)[nH]1)C#N)COC,Inactive,2,2.59965,6,19.498898,212.8475112,2,1,6,65.88,206.1055277,1.384,0,0.172413793,179,0
10319888,Cc1ccc(cc1)S(=O)ON2CCC(CC2)(c3ccccc3)C(=O)O,Inactive,4,4.76481,12,30.869347,324.5222707,3,1,7,86.05,359.1191292,2.269,0,0.130434783,575,0
10319890,CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)COC(=O)C5CCCN(C5)C)O)C)O,Active,25,25.55,0,51.591487,484.2540203,7,2,10,104.14,487.293388,0.923,0,0.302631579,978,0
10319893,CC(=O)Nc1cc2c(cc1)-c3ccccc3C2=Cc4ccc(cc4)[N+](C)(C)C,Active,24,24.72,18,31.588175,361.9311703,2,1,7,29.1,369.1966884,5.102,1,0.075471698,611,0
10319894,CN(CCc1ccccn1)c2cc3c(cc2)-c4ccccc4C3,Active,20,20.2577,18,25.16414,287.9116931,2,0,5,16.13,300.1626486,4.82,0,0.093023256,525,0
10319895,CN(CCc1ccccn1)c2cc3c(cc2)-c4ccccc4C3=O,Active,75,75.4053,18,23.935726,294.0654611,3,0,5,33.2,314.1419132,4.408,0,0.071428571,546,0
10319896,CCN(CC)COC(=S)S,Inactive,4,-4.51637,0,21.527691,166.5009428,2,0,8,83.36,179.043856,1.48,0,0.217391304,85,0
10319897,CN(C)CCCN1c2c(c3ccccc3cc2)Sc4c1c(ccc4)Cl,Active,30,30.4279,16,29.617347,324.2682437,2,0,7,31.78,368.1113974,6.189,0,0.108695652,461,0
10319899,C1CC2CC1C3C2C(=O)N(C3=O)C(CCC(=O)O)C(=O)O,Inactive,7,7.54479,0,24.396519,266.823153,7,2,7,111.98,295.1055873,0.046,0,0.263157895,324,0
10319900,CC(=NN=C(N)N)C[n+]1ccccc1,Inactive,12,12.9249,6,17.284898,184.0835985,4,2,6,80.64,192.1249204,2.125,1,0.071428571,195,0
10319901,C[N+](C)(C)c1nnc2c(c1)Sc3ccccc3N2,Active,43,43.4679,12,23.298105,222.5304248,3,1,4,63.11,259.1017425,2.576,1,0.090909091,273,0
10319902,CC(C)(CCC(C)(C)c1ccccc1)c2ccccc2,Inactive,1,1.91585,12,28.423382,292.1444816,0,0,9,0,266.2034508,7.338,0,0.173913043,356,0
10319903,c1ccc(cc1)CNC(=O)O,Inactive,6,6.34185,12,20.635726,251.1585323,4,3,5,75.35,258.1368278,2.414,0,0.054054054,120,0
10319904,Cc1cc(nc(n1)SCCc2cccc[n+]2C)C,Active,71,71.4963,12,26.577726,241.1861079,2,0,7,54.96,260.1221436,3.471,1,0.138888889,307,0
10319905,CCCCN1CN(C(=S)SC1)Cc2ccccc2,Inactive,13,13.4042,6,29.24414,263.5530598,2,0,6,63.87,280.1067906,3.839,0,0.184210526,311,0
10319907,c1ccc(cc1)-c2cnc(o2)-c3ccc(cc3)-c4ncc(o4)-c5ccccc5,Inactive,6,-6.75873,28,23.963312,312.6778069,2,0,4,52.06,364.1211778,5.494,0,0,824,0
10319909,Cc1cc(=O)oc2c1ccc(c2OS(=O)(=O)C)OS(=O)(=O)C,Inactive,9,-9.69868,10,32.776484,274.652925,4,0,7,133.71,347.9973593,0.169,0,0.088235294,289,0
10319910,CC(C)(C)c1ccc(cc1)CN2CCN(CC2)C(c3ccccc3)c4ccc(cc4)Cl,Active,23,23.1037,18,40.455831,424.1946533,2,0,10,6.48,432.2332267,7.14,0,0.15625,840,0
10319911,c1ccc2c[n+](ccc2c1)Cc3ccnc4ccccc34,Inactive,16,16.1695,20,19.698105,241.1014945,1,0,2,16.77,271.1235235,5.309,1,0.027777778,411,0
10319912,Cc1nc2nc(nn2c(c1)N3CCN(CC3)C)-c4ccc(cc4)Cl,Active,90,90.0129,15,29.770933,283.1987807,5,0,5,49.56,342.1359723,3.583,0,0.139534884,511,0
10319913,CN(C)CCOC(=O)c1ccc(cc1)N,Inactive,2,2.57635,6,21.685312,204.5839699,4,1,8,55.56,208.1211778,0.994,0,0.129032258,225,0
10319914,c1nc2c(c(n1)N)ncn2C3C(C(C(O3)C(=O)OCCO)O)O,Inactive,1,1.36615,9,26.468105,251.7817658,10,4,9,165.84,325.1022332,-1.648,0,0.157894737,447,0
10319915,C1C2CC3(CC1CC(C2)(C3)O)CC(=O)O,Inactive,8,-8.63407,0,20.635726,202.7731195,3,2,4,57.53,210.1255944,1.891,0,0.333333333,163,0
10319916,CC(C(C(=O)O)Br)(C(=O)O)Br,Inactive,11,11.0686,0,11.055242,163.4916092,4,2,8,74.6,287.8632829,0.721,0,0.176470588,77,0
10319917,CC(c1ccccc1)(c2nccc3ccccc32)O,Inactive,0,0.101474,16,17.718105,231.5141385,2,1,4,33.12,249.1153641,3.403,0,0.058823529,288,0
10319919,CC1C(C(C(C(O1)OC2CC(C3(C4C(CCC3(C2)O)C5(CCC(C5(CC4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O,Inactive,2,2.42959,0,54.807108,536.2110637,12,8,14,206.6,584.2832768,-0.808,0,0.305882353,1202,0
10319920,C1CS(=O)(=O)CCN1Cc2ccccn2,Inactive,0,0.148409,6,25.080898,196.0770093,4,0,2,58.65,226.0775987,0.15,0,0.172413793,223,0
10319921,c1ccc(c(c1)C(C(C(=O)O)Br)Br)[N+](=O)[O-],Inactive,1,-1.11124,6,12.446449,212.5064731,2,1,8,80.44,350.8741819,2.74,0,0.086956522,177,0
10319922,C(CSC(=N)N)SC(=N)N,Inactive,9,9.63461,0,14.17207,153.4725688,4,4,7,150.34,178.0346883,0.522,0,0.1,100,0
10319923,c1cc2c(c(c1)O)C(=O)c3c(C2=O)cccc3OC4C(C(C(C(O4)CO)O)O)O,Inactive,11,11.319,12,25.425726,341.2706871,7,5,8,153.75,402.0950822,0.99,0,0.127659574,590,0
10319924,C1C(C(C(C(O1)OCc2ccccc2)O)O)O,Inactive,4,-4.05144,6,21.323312,216.5371142,5,3,6,79.15,240.0997736,0.346,0,0.181818182,278,0
10319925,c1c(cc(c(c1S(=O)(=O)N)N)S(=O)(=O)N)S(=O)(=O)N,Inactive,11,11.3531,6,27.72007,233.4220049,10,4,7,231.64,329.976247,-1.702,0,0,191,0
10319926,Cc1c2c(cc(c1Cl)S(=O)(=O)N)S(=NC=N2)(=O)O,Inactive,6,6.24631,6,23.139656,221.1458868,7,2,5,138.94,308.9644754,-0.583,0,0.038461538,203,0
10319927,Cc1c(c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)N)NC(=O)c2ccc(cc2)Cl,Inactive,12,12.5346,12,28.301691,330.1137129,8,3,9,166.18,436.9673679,2.239,0,0.025641026,495,0
10319928,CC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C2C(c3ccc(cc3)Oc4c(ccc(c4)CC(C(=O)N1)N(C2=O)C)O)O)C)C)Cc5ccc(cc5)OC)C)C,Inactive,6,6.31378,18,69.973936,720.249498,13,5,12,207.15,772.3431917,2.172,0,0.153846154,1884,0
10319929,CC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C2Cc3ccc(cc3)Oc4c(ccc(c4)CC(C(=O)N1)N(C2=O)C)O)C)C)Cc5ccc(cc5)OC)C)C,Inactive,4,4.91869,18,69.973936,711.4592713,12,4,11,186.92,756.3482771,2.936,0,0.155339806,1855,0
10319930,CN(C)CC(c1ccc(c2ccccc21)Cl)O,Active,28,28.2604,16,35.112968,369.3453077,5,2,10,86.22,421.1114569,4.108,0,0.096153846,222,0
10319931,c1ccc(cc1)CC(=Cc2ccccc2)C(=O)O,Inactive,1,-1.14143,12,16.262898,235.2680791,2,1,5,37.3,238.0993797,3.619,0,0.03125,289,0
10319932,CN(C)CCC(=O)c1ccc(c2ccccc21)OC,Inactive,7,7.01993,10,25.624933,251.5377567,2,0,8,29.54,257.1415788,2.763,0,0.131578947,298,0
10319933,CC(C)(C)c1cc(c(cc1)OCC(=O)O)Cl,Inactive,5,-5.29675,6,19.692105,223.8877286,2,1,9,46.53,242.070972,3.758,0,0.161290323,218,0
10319934,CCc1c(c(c([nH]c1=O)O)C(=O)OCC)C,Inactive,1,1.59618,6,20.890105,222.0676631,2,2,8,79.39,225.100108,3.482,0,0.161290323,190,0
10319936,c1ccc(cc1)CSc2ncnc3c2ncn3C4C(C(C(O4)CO)O)O,Active,22,22.8055,15,29.813726,299.6641233,7,3,8,138.82,374.1048761,0.948,0,0.136363636,603,0
10319937,c1ccc(cc1)CC2Nc3cc(c(cc3S(=O)(=O)N2)S(=O)(=O)N)Cl,Inactive,4,-4.02228,12,29.336898,296.3924185,7,3,5,135.12,387.0114256,1.43,0,0.052631579,466,0
10319938,CC1(C2CCC(C2)(C1OC(=O)c3ccccc3C(=O)O)C)C,Inactive,8,-8.54776,6,27.882554,293.8934192,4,1,8,63.6,302.1518092,4.384,0,0.227272727,348,0
10319939,CC(=C)C#CC(c1ccccc1)(C(=O)OC2CCN(CC2)C)O,Inactive,3,-3.96786,6,29.997761,320.4794786,4,1,7,49.77,313.1677936,3.191,0,0.173913043,411,0
10319940,c1ccc2c(c1)ccc(c2C#N)NC(=O)CCC(=O)O,Inactive,0,0.893278,10,16.354484,246.1193829,5,2,5,90.19,268.0847922,1.635,0,0.0625,352,0
10319941,CCCCn1cnc2c(c1=N)c(nn2-c3ccccc3)CC#N,Inactive,12,12.2396,15,25.617726,285.9712542,4,1,6,83.28,306.1592946,4.689,0,0.12195122,430,0
10319942,Cc1ncc(n1CCN=[N+]=[N-])[N+](=O)[O-],Inactive,3,-3.4933,5,13.961656,159.4546289,3,0,6,73.32,196.0708735,0.694,0,0.136363636,175,0
10319943,CC12CCC3C(C1CCC2OC(=O)CCc4ccccc4)CCc5c3ccc(c5)O,Inactive,9,-9.89075,12,37.856624,399.8812193,2,1,7,46.53,404.2351449,6.67,0,0.225806452,851,0
10319945,Cc1cc2c(cc1)nc(s2)-c3cc(c(cc3)NC(=O)c4ccc(cc4)N)S(=O)(=O)O,Inactive,5,5.32648,21,29.618519,354.9144909,7,3,7,159,439.066048,3.976,0,0.021276596,775,0
10319946,CC(C)CN(CC#N)CC(C)C,Inactive,1,1.00578,0,24.50414,198.236908,2,0,9,27.03,168.1626486,1.712,0,0.28125,103,0
10319947,C1C[N+]2(CC[N+]1(C2)CCCl)CCCl,Inactive,11,11.5446,6,39.357761,333.9055808,4,1,6,71.62,407.083718,1.233,2,0.1875,156,0
10319950,c1ccc(cc1)CC[n+]2cccc(c2)C(=O)NN,Inactive,4,-4.79978,12,19.109312,228.8308518,3,2,5,59,242.1293371,2.516,1,0.058823529,320,0
10319951,CCc1ncc(n1Cc2cccc3ccccc32)CO,Inactive,18,18.0078,15,22.977726,245.1473574,2,1,6,38.05,266.1419132,2.93,0,0.105263158,312,0
10319952,Cc1ncc(n1Cc2ccccc2)CSC(=N)N,Inactive,16,-16.6427,11,22.411312,233.5686541,3,2,7,92.99,260.1095675,2.076,0,0.088235294,284,0
10319953,c1cc2c(cc1NC(=O)c3c(c(c(c(c3Cl)Cl)Cl)Cl)C(=O)O)[nH]nc2,Inactive,9,9.23484,15,12.568449,294.7039555,5,3,8,95.08,416.9241518,5.222,0,0,469,0
10319954,CS(=O)(=O)c1ccc(cc1)C=NNC(=S)N,Inactive,0,-0.276633,6,19.641277,215.3703503,5,2,6,125.02,257.0292686,1.856,0,0.037037037,246,0
10319955,c1c(c(cc2c1C3C(C4C2C5(C(=C(C4(C5(Cl)Cl)Cl)Cl)Cl)Cl)C6(C(=C(C3(C6(Cl)Cl)Cl)Cl)Cl)Cl)S(=O)(=O)O)C(=O)O,Inactive,3,3.63025,6,21.219656,515.9076022,5,2,16,100.05,791.6354765,4.847,0,0.212765957,697,0
10319956,Cc1ccc(cc1)C2=Nc3ccccc3SC(C2)c4cc(ccc4)[N+](=O)[O-],Inactive,2,2.47692,18,24.533726,336.0242378,1,0,5,80.8,374.1088988,5.563,0,0.066666667,544,0
10319958,Cc1cc(c(c(c1C)Br)C)[N+](=O)[O-],Inactive,2,2.1632,6,13.47807,178.2788594,0,0,6,43.14,242.9894907,3.601,0,0.130434783,119,0
10319959,c1cc(ccc1N=Nc2cc(c(cc2)O)C(=O)O)S(=O)(=O)N,Inactive,6,-6.41074,12,20.119277,261.25011,7,3,7,150.79,321.0419415,2.237,0,0,437,0
10319960,c1ccc2c(c1)cccc2CCCS(=O)(=O)O,Inactive,12,-12.8252,10,21.780898,218.5887521,3,1,5,62.75,250.0663653,2.59,0,0.096774194,255,0
10319961,Cn1c2c(c(=O)n(c1=O)C)n(cn2)CCSS(=O)(=O)O,Inactive,15,-15.8102,9,28.770484,243.0177906,4,1,7,149.87,320.0249115,0.695,0,0.125,320,0
10319963,CN1CCCCC1CCN2CCCCC2,Inactive,1,1.07472,0,32.383382,230.6848619,2,0,4,6.48,210.2095988,2.039,0,0.317073171,227,0
10319964,c1(c(c(c(c(c1F)F)F)F)F)N=C(N)N=C(N)N,Active,23,-23.2891,6,13.234242,195.8071788,5,3,10,102.78,267.0543363,0.492,0,0,247,0
10319965,CC(C)C(C(=O)O)N1C(=O)c2ccccc2C1=O,Inactive,5,5.914,6,19.065691,228.1302562,5,1,6,74.68,247.0844579,1.697,0,0.129032258,207,0
10319966,Cc1c(c(no1)-c2c(cccc2Cl)F)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O,Inactive,8,8.23112,11,29.917519,361.591727,6,2,10,138.04,453.0561475,3.197,0,0.14893617,666,0
10319967,C(CO)CSCCO,Inactive,4,4.55623,0,15.398484,131.1258593,2,2,7,65.76,136.0558006,0.121,0,0.25,74,0
10319968,c1ccc(cc1)CC(=NCC(=O)O)N,Inactive,7,7.54804,6,14.736484,184.6515266,4,2,6,75.68,192.0898776,-1.884,0,0.076923077,195,0
10319969,CN1CCN(CC1)c2c(cncc2)S(=O)(=O)N3CCN(CC3)C,Inactive,3,-3.6912,6,43.046175,303.1907544,7,0,5,68.37,339.172896,-0.527,0,0.208333333,437,0
10319970,c1ccc(cc1)CC(Cc2ccccc2)(c3ccccc3)O,Inactive,8,8.97288,18,21.86414,287.0648581,1,1,6,20.23,288.1514153,4.737,0,0.071428571,364,0
10319971,c1ccc(cc1)C(c2cccc3c2ccc4ccccc43)C(c5ccccc5)c6cccc7c6ccc8ccccc87,Inactive,5,5.53072,40,32.79621,496.2069694,0,0,5,0,534.234751,12.412,0,0.027777778,1096,0
10319972,c1c2c(cc(c1Cl)S(=O)(=O)N)S(=NC(=N2)CCC(=O)O)(=O)O,Inactive,4,-4.13992,6,26.28407,270.6818508,9,3,8,176.24,366.9699547,-0.889,0,0.0625,371,0
10319973,Cc1c(cc(c(c1)O)-c2cc(c(cc2O)C)O)O,Inactive,3,-3.40375,12,15.304898,223.5294807,0,4,7,80.92,246.0892089,2.79,0,0.0625,256,0
10319975,c1ccc2c(c1)cccc2C(c3cccc4ccccc43)Br,Inactive,6,-6.8365,20,17.688105,271.665333,0,0,3,0,346.0357126,6.845,0,0.027027027,387,0
10319976,c1ccc(cc1)-c2ccc(cc2)C(c3ccc(cc3)-c4ccccc4)(C(=O)O)O,Active,33,33.6169,24,22.82214,357.3229412,3,2,7,57.53,380.1412445,6.305,0,0.020408163,756,0
10319977,c1ccc(cc1)C(=O)CON2C(=O)c3ccccc3C2=O,Inactive,13,13.2436,12,17.475277,248.8523753,3,0,4,63.68,281.0688078,2.404,0,0.03125,400,0
10319978,c1ccc2c(c1)c3ccccc3n2Cn4c5ccccc5c6ccccc64,Active,38,-38.4203,26,23.637726,291.7733381,0,0,2,9.86,346.1469986,7.597,0,0.022222222,514,0
10319979,C1CN2CCC1C(=O)C2(CO)CO,Inactive,1,1.94576,0,19.336105,174.2383845,4,2,4,60.77,185.1051933,-1.064,0,0.285714286,108,0
10319980,COc1cccc(c1)CSCC(=O)O,Inactive,3,3.07879,6,18.272484,192.5937156,2,1,7,71.83,212.0507152,1.788,0,0.115384615,193,0
10319981,c1(n[nH]nn1)-c2n[nH]nn2,Inactive,11,-11.5932,10,10.478484,165.896762,12,8,7,223.07,244.1369364,-1.495,0,0.034482759,90,0
10319982,c1cc(cc(c1)NNc2cccc(c2)-c3n[nH]nn3)-c4n[nH]nn4,Inactive,9,-9.53447,22,14.438484,241.2774237,8,4,5,132.98,320.1246404,4.618,0,0,558,0
10319983,C(CO)n1c(nnn1)N,Inactive,1,-1.09811,5,8.972449,95.68906422,5,2,4,89.85,129.0650598,-0.824,0,0.125,73,0
10319984,C(Cc1n[nH]nn1)c2n[nH]nn2,Inactive,2,-2.076,10,7.879242,108.6557267,6,2,3,108.92,166.0715422,0.968,0,0.111111111,150,0
10319985,C1(=NNNN1)c2nnc(nn2)-c3n[nH]nn3,Inactive,9,9.65392,11,7.012828,135.0133914,11,4,2,154.47,220.0681881,-0.334,0,0,254,0
10319986,c1ccc(c(c1)C2c3ccccc3Oc4ccccc24)C(=O)O,Inactive,12,12.164,18,18.178898,272.3564095,2,1,3,46.53,302.0942943,4.518,0,0.027027027,330,0
10319987,C[N+]1(CCCCCCC1)CCCC[N+]2(CCCCCCC2)C,Inactive,13,13.5545,0,51.194694,354.3932129,0,0,7,0,310.3347993,3.832,2,0.3125,468,0
10319988,c1ccc(c(c1)C(=O)O)N=NC(C#N)C(=O)N,Inactive,0,-0.34217,6,11.981656,207.5258976,7,2,5,128.9,232.0596401,0.201,0,0.04,221,0
10319989,C1CCC(CC1)CNC(=O)O,Inactive,11,11.1159,0,33.75421,288.7772845,4,3,5,75.35,270.2307282,3.884,0,0.285714286,120,0
10319990,c1ccc(c(c1)C(=O)c2cc(c(cc2)C(=O)O)C(=O)O)C(=O)O,Inactive,1,1.5237,12,14.76407,273.9462952,7,3,8,128.97,314.0426527,2.421,0,0,376,0
10319991,CC1C(C(C(C(O1)O)O)O)O,Inactive,8,8.4703,0,15.034484,143.9270413,5,4,5,90.15,164.0684735,-0.994,0,0.260869565,89,0
10319992,C(C(=O)O)SCC(=O)O,Inactive,1,-1.83139,0,10.755242,126.1374107,4,2,6,99.9,149.9986797,-0.455,0,0.133333333,76,0
10319993,Cc1ccc(cc1)S(=O)(=O)NN=C(C)P(=O)(O)O,Inactive,15,15.5005,6,29.785691,234.6989582,7,3,8,134.25,292.0282791,0.679,0,0.064516129,272,0
10319996,c1cc(ccc1N)S(=O)(=O)NCCS(=O)(=O)O,Active,20,-20.2759,6,26.070484,218.7212029,7,3,7,143.32,280.0187635,-1.058,0,0.068965517,255,0
10319997,Cc1c(cc(cc1)CCCC(=O)O)C,Inactive,6,6.43759,6,18.449312,199.8864341,2,1,7,37.3,192.1150298,3.061,0,0.166666667,193,0
10319998,C1CN(CCC12NC(=O)CS2)CCCN3c4ccccc4Sc5c3cc(cc5)Cl,Inactive,10,10.1121,12,36.794968,381.0402393,4,1,5,86.18,445.1049321,4.835,0,0.169811321,748,0
10319999,CC1CCC(CC1)(C(C(=O)O)Br)C(=O)O,Inactive,13,13.7385,0,19.604105,218.3314546,4,2,7,74.6,278.0153711,2.274,0,0.266666667,157,0
10320000,Cc1cc(c(c(c1)OC)C=CC(=O)O)OC,Inactive,5,-5.4967,6,20.094898,214.8304288,2,1,8,55.76,222.0892089,2.176,0,0.1,192,0
10320001,c12c([nH]c(=O)[nH]1)[nH]c(=S)[nH]c2=S,Active,33,33.0787,9,10.250828,149.5729453,0,4,0,144.41,199.9826527,0.771,0,0,116,0
10320002,COc1cc(c2c(c1)cccn2)NCCC(=O)O,Inactive,11,11.8896,10,20.158898,219.4367897,4,2,7,71.45,246.1004423,1.655,0,0.09375,270,0
10320003,c1ccc2c(c1)c(cc(c2O)C(=O)O)C(=O)C(=O)c3cc(c(c4ccccc43)O)C(=O)O,Inactive,18,18.7124,20,19.136898,364.0456467,6,4,9,149.2,430.0688674,4.998,0,0,626,0
10320004,CC1C2CC(C(C=CC=C(Cc3cc(c(c(c3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)C)C)C)OC)(NC(=O)O2)O,Active,33,33.0375,6,62.521901,596.9270908,10,2,15,136.16,634.2657086,3.775,0,0.218390805,1080,0
10320006,c1ccc(cc1)-c2cc(=O)c3c(o2)c(ccc3)CSC(=N)N,Active,44,44.2779,16,19.798898,278.0736908,2,2,5,105.38,310.0775987,4.74,0,0.027777778,396,0
10320007,CC1c2c(CC(O1)CC(=O)O)c(=O)c3=c(c2=O)c(=O)cc(c3=O)-c4cc(c5c(c4O)c(c6CC(OC(c6c5O)C)CC(=O)O)O)O,Inactive,14,14.9183,20,38.003382,552.2419665,6,6,13,242.26,634.1322555,2.424,0,0.138888889,1442,0
10320008,C1CCN(C1)S(=O)(=O)c2c(ccnc2)N3CCN(CC3)CCO,Inactive,8,-8.49292,6,39.972968,300.9842209,7,1,6,85.36,340.1569116,-0.373,0,0.212765957,454,0
10320009,CC(C)N1CCN(CC1)c2c(cncc2)S(=O)(=O)N3CCCCC3,Inactive,4,4.396,6,44.345796,326.7859634,6,0,6,65.13,352.1932971,1.577,0,0.230769231,464,0
10320010,Cc1cc(cc([o+]1)C)SCC(=O)c2ccc(cc2)Br,Inactive,2,2.57079,12,21.748898,259.7194256,1,0,7,42.37,336.9897878,4.616,1,0.090909091,345,0
10320012,Cc1nc(cn1-c2c(n3ccccc3n2)[N+](=O)[O-])[N+](=O)[O-],Inactive,4,-4.23015,14,17.857656,209.0927119,2,0,6,121.4,288.0607027,2.864,0,0.034482759,321,0
10320013,CCCCNc1nc(nc2c1[nH]cn2)SC,Inactive,6,6.4807,9,23.958105,197.9503779,4,2,7,91.79,237.1048165,2.307,0,0.161290323,235,0
10320014,C1COCCN1Cn2c3ccccc3nn2,Inactive,19,19.6148,9,21.180898,182.1743462,4,0,2,43.18,218.1167611,0.594,0,0.166666667,250,0
10320016,c1ccc(cc1)C(=Cc2c3c(ncn2)n(cn3)C4C(C(C(O4)CO)O)O)O,Inactive,9,9.20852,15,27.533726,304.6048519,8,4,8,133.75,370.1277197,0.892,0,0.111111111,624,0
10320017,CC(C)c1cc(nc(n1)NNc2nc(cc(n2)C(F)(F)F)C(C)C)C(F)(F)F,Inactive,7,7.39427,12,32.175726,325.3464575,6,2,17,75.62,408.1497139,4.336,0,0.173913043,528,0
10320018,COC(C(=O)O)NC(=O)N,Inactive,6,6.05253,0,12.577656,129.621907,6,3,5,101.65,148.0484067,-1.736,0,0.111111111,72,0
10320021,C1CCN(C1)CCCN2C(=O)COC(=N2)c3ccccc3O,Inactive,7,-7.51002,6,29.791347,283.5015038,5,1,6,65.37,303.1582915,2.184,0,0.186046512,445,0
10320022,COc1cc2c(cc1)[nH]c3cc4c(cc3c2=O)[nH]c5c(c4=O)cc(cc5)OC,Inactive,8,-8.70942,22,24.559312,322.7392085,0,2,4,84.18,372.111007,5.964,0,0.045454545,682,0
10320023,CC(C)C1(CCC2C3(CCCC(C3CC(C2(C1Cl)Cl)Cl)(C)C(=O)O)C)Cl,Inactive,10,10.1249,0,35.43421,393.1950409,2,1,11,37.3,442.0999909,6.641,0,0.339285714,410,0
10320024,Cc1c(c(ncc1COP(=O)(O)O)C)O,Inactive,13,13.7007,6,24.792484,190.533648,5,3,8,109.69,233.0453091,-1.135,0,0.111111111,183,0
10320026,c1ccc2c(c1)-c3ncnc4c(ccc(c43)C2=O)C(=O)Nc5cccc6c5C(=O)c7ccccc7C6=O,Inactive,6,6.48015,28,23.530105,407.1357174,7,1,2,106.09,481.106256,4.702,0,0,1055,0
10320027,c1ccc2c(c1)cc(cn2)CNc3ccc(cc3)S(=O)(=O)N,Inactive,4,-4.81638,16,24.194105,263.5109251,5,2,5,93.46,313.0884977,1.94,0,0.027027027,487,0
10320028,c1ccc2c(c1)ncc(n2)CNc3ccc(cc3)S(=O)(=O)N,Inactive,7,-7.3963,16,24.420898,257.2117007,6,2,5,106.35,314.0837467,0.866,0,0.027777778,487,0
10320029,C1CN(CCC1n2c3c(cc(cc3)Cl)[nH]c2=O)CCCn4c5ccccc5[nH]c4=O,Active,67,67.7414,18,35.832968,372.1694796,1,2,6,78.82,425.1618527,2.37,0,0.148148148,894,0
10320030,CC1CCCC(C1)(CC(=O)O)CC(=O)O,Inactive,3,-3.64941,0,21.593726,216.3438203,4,2,7,74.6,214.1205091,2.637,0,0.272727273,141,0
10320031,C1CCN(CC1)Cc2nc(no2)-c3ccc(cc3)Cl,Inactive,11,-11.3378,11,23.127312,235.640149,2,0,4,42.16,277.0981898,3.398,0,0.171428571,378,0
10320034,c1c(c(cc(c1O)CC(=O)O)O)CC(=O)O,Inactive,14,14.2151,6,12.84807,197.818913,4,4,8,115.06,226.047738,0.064,0,0.076923077,210,0
10320035,CN(C)CCNc1ccccn1,Inactive,5,5.77185,6,20.358105,166.0447662,3,1,6,28.16,165.1265975,0.997,0,0.148148148,150,0
10320036,c1ccc2c(c1)cc(c(c2Cc3c(c(cc4ccccc43)C(=O)O)O)O)C(=O)O,Inactive,17,17.5213,20,19.407312,334.4421261,4,4,8,115.06,388.0946882,5.585,0,0.022222222,516,0
10320037,CC(C)(C(=O)O)Oc1ccc(cc1)-c2cccc3ccccc32,Inactive,9,-9.66298,16,22.551726,287.3493269,2,1,7,46.53,306.1255944,5.161,0,0.073170732,463,0
10320038,c1cn(c(n1)[N+](=O)[O-])CC(=O)O,Inactive,10,-10.9271,5,10.980035,129.3852758,3,1,5,98.26,171.0280056,-0.288,0,0.058823529,111,0
10320039,C1CC(C(=N)C1)C(=S)SCCC(=O)N,Inactive,13,13.4333,0,19.022898,211.7562808,3,2,5,124.33,230.0547551,-0.302,0,0.214285714,181,0
10320040,C1CC(C(=N)C1)C(=S)SCCC#N,Inactive,14,14.6809,0,17.198484,200.3295954,2,1,4,105.03,212.0441904,0.537,0,0.24,166,0
10320041,Cc1cc2nnc(n2cc1)CCc3nnc4n3ccc(c4)C,Inactive,8,8.97298,18,24.091312,237.1552696,4,0,5,60.38,292.1436445,6.346,0,0.105263158,492,0
10320042,CC1(COCN1COC2CCCCC2)C,Inactive,1,-1.98294,0,30.955761,219.9725704,3,0,5,21.7,213.172879,2.452,0,0.315789474,209,0
10320043,c1ccc2cc(ccc2c1)CCCC(=O)O,Inactive,7,-7.93896,10,16.262898,205.9490273,2,1,5,37.3,214.0993797,3.453,0,0.1,259,0
10320044,CC(=Cc1ccc(cc1)Cl)C(C)(C)C(=O)O,Inactive,2,-2.46169,6,17.776105,229.7570278,2,1,8,37.3,238.0760574,3.87,0,0.129032258,221,0
10320045,C1CN2CCC1C(C2)CN3c4ccccc4Sc5ccccc53,Active,69,69.2532,12,30.290554,295.57765,2,0,2,31.78,322.1503697,4.703,0,0.177777778,392,0
10320046,CC1=NN(C(=O)C1N=Nc2cc3ccccc3cc2)C(=O)c4ccncc4,Active,21,21.4978,16,22.934105,313.2770664,7,0,4,87.35,357.1225747,3.602,0,0.047619048,686,0
10320049,C(C(CN=[N+]=[N-])O)N=[N+]=[N-],Inactive,2,-2.71774,0,7.879242,124.6693657,5,1,5,44.95,142.0603088,-0.206,0,0.1875,105,0
10320050,Cc1cc(c(cc1Cl)Cl)OCC(=O)O,Inactive,3,3.21834,6,12.459656,187.2108425,2,1,7,46.53,233.9850495,2.789,0,0.090909091,168,0
10320051,CN(C)CC=C(c1ccc(cc1)Br)c2cnccc2,Inactive,17,17.5991,12,23.174519,261.6012238,2,0,7,16.13,316.0575106,3.779,0,0.083333333,279,0
10320052,c1ccc(c(c1)-c2nc(no2)-c3ccncc3)Cl,Inactive,10,-10.7414,17,13.721656,199.5347882,2,0,3,51.81,257.0355896,3.474,0,0,305,0
10320056,c1cc(ccc1-c2ccc(o2)-c3ccc(cc3)C(=N)N)C(=N)N,Active,38,38.8278,17,18.087312,276.5274864,4,4,6,112.88,304.1324111,3.835,0,0,522,0
10320059,c1cc(cc(c1)Cl)NC(=O)Nn2cnnc2,Inactive,10,10.2817,11,13.423656,180.8737462,5,2,3,71.84,237.0417376,2.116,0,0,245,0
10320060,c1ccc(cc1)COc2cc3c(cc2)c(=O)c(c[nH]3)C(=O)O,Inactive,6,6.25551,16,18.703691,266.1483599,2,2,5,79.39,295.0844579,4.821,0,0.028571429,472,0
10320061,Cc1c(cc(c(c1)O)C(C)C)N=Cc2ccccc2O,Inactive,7,7.22115,12,22.090933,266.1972826,1,2,8,52.82,269.1415788,3.984,0,0.102564103,333,0
10320063,Cc1ccc(cc1)S(=O)(=O)NC(=O)Nc2ncn[nH]2,Inactive,0,0.225831,11,22.759277,219.0481406,7,3,4,125.22,281.0582602,2.092,0,0.033333333,336,0
10320064,CC1(CCCC1C(=O)O)C(=O)O,Inactive,0,0.951491,0,30.068968,328.9117328,8,4,10,149.2,344.1471177,0.612,0,0.25,93,0
10320066,CCN(CC)CCN1C(=O)c2cccc3cc(cc(c32)C1=O)N,Inactive,2,-2.81865,10,28.173347,293.130329,5,1,8,66.64,311.1633769,2.282,0,0.136363636,391,0
10320067,CN1CCc2ccccc2C1Cc3ccccc3NC(=O)c4c(c5ccccc5s4)Cl,Active,23,23.0972,21,31.441761,388.3725587,3,1,6,60.58,446.121962,5.538,0,0.092592593,763,0
10320069,c1ccc2c(c1)-n3cccc3C(N2S(=O)(=O)c4cccc(c4)C(F)(F)F)c5cnccc5,Inactive,17,17.9819,23,32.856312,359.2632005,4,0,7,63.58,455.0915324,6.005,0,0.041666667,616,0
10320070,Cc1c(ccc(c1)Cl)Nc2c(c(c(s2)C(=O)c3cc4c(o3)ccc(c4)Cl)N)C#N,Active,23,23.9994,20,20.865691,346.6106903,4,2,8,120.29,441.010553,4.946,0,0.023809524,713,0
10320071,C1C(=S)N(C(=S)S1)CCC(=O)O,Inactive,3,-3.69636,0,15.150449,176.1708174,3,1,4,130.02,220.9638915,0.28,0,0.157894737,119,0
10320072,Cc1c(c(ccc1)Nc2cc(nc(n2)SCC(=O)O)Cl)C,Inactive,6,-6.16089,12,22.262898,270.022941,5,2,9,100.41,323.0495254,2.991,0,0.085714286,372,0
10320073,CC(=O)C=NCC(=O)O,Inactive,0,-0.567435,0,10.888449,124.494446,4,1,5,66.73,129.0425931,-1.101,0,0.125,76,0
10320074,c1cc(ccc1-c2noc(n2)CSC(=N)N)Cl,Active,25,-25.0605,11,15.114863,205.6819947,3,2,6,114.09,268.0185596,2.637,0,0.038461538,293,0
10320075,Cc1cc(c2c(c1)CC(C(=NNC(=O)c3ccc(cc3)OC)C2=O)(C)C)C,Inactive,8,8.70623,12,30.728968,354.8348166,4,1,8,67.76,364.1786926,5.177,0,0.137254902,652,0
10320076,C[N+](C)(Cc1nc(no1)-c2ccc(cc2)Cl)N,Inactive,1,1.90718,11,19.620898,208.4236433,2,1,7,64.94,253.0856137,1.293,1,0.096774194,271,0
10320077,c1ccc(c(c1)N)SCc2csc(n2)-c3ccc(cc3)Cl,Inactive,4,4.82572,17,19.851691,268.6538033,2,1,6,92.45,332.0208681,4.483,0,0.029411765,454,0
10320078,C1CCC(CC1)P(=S)(C2CCCCC2)C(c3cnccc3)N4CCCC4,Inactive,1,1.55762,6,47.902245,381.1627074,2,0,5,58.03,390.2258568,6.386,0,0.278688525,407,0
10320080,COc1ccc(cc1)-c2nc3c(c(n2)N)ncn3C4C(C(C(O4)CO)O)O,Inactive,8,-8.39117,15,29.882933,300.9420862,8,4,9,148.77,373.1386187,0.527,0,0.130434783,616,0
10320081,Cc1cccc2c1Oc3ccccc3C2NC(=O)c4ccc(cc4)[N+](=O)[O-],Active,32,32.2398,18,22.281312,317.7996826,2,1,5,81.47,360.111007,4.289,0,0.046511628,574,0
10320082,c1ccc(cc1)-c2c(oc(n2)CCC(=O)O)-c3ccccc3,Inactive,1,1.95663,17,20.592105,263.7541179,3,1,6,63.33,293.1051933,3.675,0,0.054054054,373,0
10320083,CCN(CC)CC[n+]1cc2c(cc1)c(c3c(c2C)c4c([nH]3)ccc(c4)O)C,Active,45,45.4026,17,40.560624,393.43776,3,3,12,80.44,422.2443669,5.892,1,0.142857143,595,0
10320084,Cc1c2c(c(c3c1cc[n+](c3)CCN4CCCCC4)C)c5c([nH]2)ccc(c5)O,Active,26,26.1202,17,40.560624,398.3772859,3,3,8,80.44,434.2443669,5.91,1,0.15625,687,0
10320085,CC(=O)OC1(N=NC2(O1)CCCCC2)C,Inactive,3,-3.58637,0,23.601312,199.8946707,5,0,4,60.25,212.1160924,2.512,0,0.290322581,191,0
10320086,CC(C)c1ccccc1S(=O)c2ccccc2C(C)(C)O,Inactive,9,-9.35423,12,28.428554,293.6419898,2,1,9,56.51,302.1340509,3.207,0,0.139534884,284,0
10320087,CC(=CC1C(C1(C)C)COC(=O)c2cc3c(cc2Cl)OCO3)C,Inactive,5,-5.70341,6,30.083347,309.1044869,2,0,10,44.76,336.1128368,5.214,0,0.204545455,471,0
10320088,CC(C)CSCC1C(C(C(O1)n2cnc3c2ccnc3N)O)O,Inactive,11,-11.9272,9,32.206554,287.4477622,6,3,10,131.72,338.1412616,1.225,0,0.2,453,0
10320089,CC(=CC1C(C1(C)C)COC(=O)c2ccccc2Cl)C,Inactive,10,10.0475,6,26.251347,286.5845076,2,0,10,26.3,292.1230076,5.725,0,0.195121951,359,0
10320092,CC(=O)Nc1c(c2ccccc2c3ccccc31)OC,Inactive,14,14.8207,14,19.932105,240.3043652,2,1,4,38.33,265.1102787,3.723,0,0.057142857,269,0
10320094,c1ccc(cc1)NNS(=O)(=O)CC(C(Cl)(Cl)Cl)O,Inactive,8,-8.29985,6,19.761277,245.5609134,5,3,10,86.81,331.9555963,2.843,0,0.103448276,282,0
10320096,CC1(OCC(O1)C2C3C(C(O2)On4c5c(ccc(c5)Cl)nn4)OC(O3)(C)C)C,Inactive,12,12.6858,9,36.626554,326.6987623,7,0,8,86.09,411.1197131,2.501,0,0.24,592,0
10320097,COc1ccc(cc1)CSC2=C(C(=O)NC3(S2)CCCCC3)C#N,Active,27,-27.8919,6,30.61814,330.0516169,3,1,5,112.72,360.0966199,3.388,0,0.181818182,519,0
10320098,Cc1cc2c(cc1)-n3cccc3C(N2)c4ccc(cc4)C(=O)O,Inactive,13,-13.0851,17,21.089312,270.9001773,3,2,4,54.26,304.1211778,4.654,0,0.051282051,438,0
10320099,Cc1ncc(c(c1O)CO)CSc2ccccc2N,Inactive,7,-7.60495,12,20.431312,246.4515717,3,3,8,104.67,276.0932488,1.667,0,0.085714286,312,0
10320101,c1cc2nc(cn2cc1)-c3ccc(cc3)NC(=O)c4c(ccc(c4)Br)O,Inactive,6,6.35992,21,21.512898,302.3036237,3,2,5,66.63,407.0269388,6.129,0,0,637,0
10320103,COc1cc2c(cc1)c(cc(n2)NC(=S)Nc3ccccc3)Cl,Inactive,8,-8.80958,16,21.420898,284.5912921,3,2,7,78.27,343.0546107,4.625,0,0.027027027,496,0
10320105,CC1(CC(=O)C(C(=O)C1)C(C2C(=O)CC(CC2=O)(C)C)c3c(c(ccc3)O)O)C,Inactive,2,-2.70043,6,34.441796,392.6808783,4,2,9,108.74,400.1885886,1.605,0,0.228070175,471,0
10320108,CC(C)C(=O)CP(=O)(O)O,Inactive,0,0.0594336,0,21.421277,147.3880833,4,2,7,84.41,166.0394955,-1.324,0,0.19047619,72,0
10320109,c1ccc(cc1)C(c2ccccc2)SC(=N)N,Active,22,22.4959,18,32.146554,369.5768801,5,3,8,137.92,414.1071846,4.419,0,0.04,220,0
10320110,CC(C)(C)C(=O)CP(=O)(O)O,Inactive,1,1.80068,0,23.607691,164.684068,4,2,8,84.41,180.0551455,-1.123,0,0.208333333,81,0
10320111,COc1cccc2c1nc([nH]2)-c3ccccn3,Inactive,2,2.76155,15,17.241277,186.9601792,2,1,3,50.8,225.090212,2.022,0,0.035714286,259,0
10320112,c1ccc2c(c1)c(c([nH]2)OC(=O)Nc3cc(ccc3)Cl)N=N,Inactive,1,1.42771,15,16.639277,251.2772857,4,3,5,90.33,314.0570533,5.618,0,0,421,0
10320113,Cc1ccc(cc1)S(=O)(=O)NC(=O)OC23COCN2COC3,Inactive,18,-18.7825,6,33.313312,268.1329526,8,1,5,102.55,328.0729072,0.86,0,0.157894737,419,0
10320117,C[N+](C)(Cc1csc(n1)-c2ccc(cc2)Cl)N,Inactive,7,-7.28849,11,21.078105,224.4416651,2,1,7,67.15,268.0675212,1.623,1,0.09375,271,0
10320118,Cc1c(cc2c(c1NC(=O)c3ccccc3Cl)C(CC2(C)C)(C)C)N4CCCC4,Inactive,1,1.34734,12,37.907417,397.2698435,3,1,9,32.34,410.2124913,7.19,0,0.2,551,0
10320119,C=CCSc1nc2ccccc2c(=O)n1Cc3ccco3,Inactive,3,3.62482,15,23.758898,263.4141649,1,0,5,73.33,298.0775987,3.155,0,0.057142857,329,0
10320120,CCC(c1ccccc1)c2c(c(cc(c2)C(C)(C)C)C(C)(C)C)O,Inactive,3,-3.43468,12,34.982624,352.8226622,0,1,13,20.23,324.2453156,7.788,0,0.196428571,358,0
10320121,CC(C)(C)c1cc(c(c(c1)C(C)(C)C)O)C(c2ccc(cc2)OC)Nc3ccccn3,Inactive,9,9.87885,18,41.065038,421.624513,2,2,15,54.38,418.2620283,7.361,0,0.153846154,580,0
10320122,C1CC2NS(=O)(=O)NC3CCC4N3S(=O)(=O)N2C1NS(=O)(=O)N4,Inactive,0,0.569173,0,43.519312,271.7474945,12,4,0,182.16,388.0293452,-2.416,0,0.205128205,300,0
10320123,c1ccc(cc1)CS(=O)c2c(cccc2C(=O)O)C(=O)O,Inactive,16,-16.0649,12,19.412484,262.8517986,5,2,7,110.88,304.0405445,1.41,0,0.03030303,321,0
10320124,Cc1noc(c1C#N)NC(=O)Nc2ccccc2F,Inactive,2,2.21991,11,15.895863,216.1387403,4,2,4,90.95,260.0709537,1.679,0,0.035714286,315,0
10320126,CCC12CCCN3C1c4c(CC3)c5ccccc5n4C(=O)C2,Active,37,37.6516,9,28.968554,271.1993267,2,0,2,25.24,294.1732133,3.388,0,0.227272727,318,0
10320128,CC1C=CC(CC(CC(CC(CC(CC(CC(C(C(CC=CC=CC=CC=CC=CC(=O)OC1C(C)C)O)C)O)O)O)O)O)O)O,Inactive,5,5.61415,0,66.280006,688.3025026,10,8,13,188.14,650.4029981,2.69,0,0.221153846,1536,0
10320129,Cc1cc(c(cc1)Nc2nnc(o2)-c3cc4c(cc3)OCO4)C,Inactive,2,-2.40259,17,24.126105,258.7316537,3,1,5,69.41,309.1113413,4.748,0,0.078947368,520,0
10320132,c1ccc(c(c1)-c2noc(n2)CCC(=O)O)-n3cccc3,Inactive,5,5.64626,16,20.385691,236.4961431,3,1,6,81.15,283.0956913,2.424,0,0.058823529,391,0
10320133,c1ccc2c(c1)c(=O)oc(n2)-c3cc(ccc3)CSC(=N)N,Inactive,5,-5.76636,16,20.025691,271.7744664,3,2,5,118.27,311.0728477,3.37,0,0.028571429,434,0
10320134,c1ccc(cc1)C(=O)NC(=NC(=O)N)N,Inactive,1,-1.05708,6,13.50807,186.7126037,6,3,3,110.57,206.0803756,-0.147,0,0,208,0
10320135,Cc1c(cc(c(c1)O)C(C)C)NC(=O)Nc2cccc3ccccc32,Inactive,10,10.1403,16,26.328554,317.8486053,3,3,7,61.36,334.1681279,4.762,0,0.085106383,513,0
10320136,CC1=CC(Nc2c1cc(cc2)CSc3ccccc3)(C)C,Inactive,0,0.516033,12,25.897347,289.3613639,1,1,6,37.33,295.1394707,5.173,0,0.119047619,423,0
10320137,c1ccc(cc1)CSc2nc3c(c4ccccc4c5ccccc53)nn2,Inactive,3,-3.10436,24,21.318105,292.6476272,3,0,3,63.97,353.0986685,5.151,0,0.024390244,602,0
10320138,c1ccc2c(c1)c3ccccc3c4c2nc(nn4)SCC(=O)O,Inactive,2,-2.1565,18,17.903277,252.2775336,5,1,4,101.27,321.0571976,2.823,0,0.029411765,432,0
10320139,c1ccc2c(c1)c3ccccc3c4c2nc(nn4)SC5=C(C(=O)c6ccccc6C5=O)Cl,Inactive,11,11.6385,24,20.374484,357.0612675,5,0,3,98.11,453.0338753,5.109,0,0,803,0
10320141,c1ccc2c(c1)C(=O)N(C(N2)c3cc(cc(c3O)Cl)Cl)CCc4ccccn4,Inactive,11,11.936,18,24.342519,344.2745836,4,2,7,65.46,413.0697821,4.498,0,0.066666667,546,0
10320142,Cc1cc(=O)oc2cc(c(cc12)CN(C)CC(=O)O)O,Inactive,0,0.516613,10,22.210105,254.2164676,3,2,8,90.98,277.0950226,1.814,0,0.114285714,341,0
10320143,C[N+]1(CCCC1c2c[n+](ccc2)Cc3cc(c(cc3)Cl)Cl)Cc4cc(c(cc4)Cl)Cl,Inactive,16,16.1131,18,32.536968,403.2803768,0,0,10,3.88,480.0693595,8.307,2,0.12962963,786,0
10320144,C[N+]1(CCCC1c2cnccc2)CC[N+]3(CCCC3c4cnccc4)C,Active,23,23.2753,12,42.902624,348.647033,2,0,7,25.78,352.262697,1.668,2,0.206896552,576,0
10320145,c1ccc2c(c1)C(=O)N(C2=O)c3cc(cc(c3)C(=O)O)C(=O)O,Inactive,8,-8.29271,12,15.650863,263.79637,7,2,5,111.98,311.042987,1.93,0,0,356,0
10320146,c1ccc(cc1)NC(=O)Oc2c(c3ccccc3[nH]2)N=N,Inactive,18,18.4887,15,17.312484,236.0662179,4,3,4,90.33,280.0960256,4.996,0,0,400,0
10320147,COc1cc2ccccc2c3c1oc(c3)[N+](=O)[O-],Inactive,15,15.8572,13,14.926863,191.3373388,0,0,4,65.51,243.0531578,3.042,0,0.037037037,239,0
10320148,c1cc(cnc1)C=C2C(=O)N(C(=S)S2)Cc3ccco3,Inactive,4,4.4665,11,20.52607,247.3312197,3,0,3,103.73,302.0183696,1.019,0,0.033333333,368,0
10320149,c1cnc(nc1)NS(=O)(=O)CC(=O)NN,Inactive,8,8.532,6,19.252863,178.3935782,8,3,5,135.45,231.0426101,-1.965,0,0.041666667,204,0
10320150,C1CCC(CC1)C(Cc2cc(c(c(c2)I)O)I)C(=O)O,Active,35,35.2117,6,27.815726,298.7617593,2,2,8,57.53,499.9345404,6.085,0,0.210526316,323,0
10320151,c1c([nH]c(=S)[nH]c1=O)CF,Inactive,14,14.6165,6,10.087035,130.1308771,0,2,2,80.74,160.010662,1.128,0,0.066666667,82,0
10320152,c1ccc2c(c1)cccc2CSCc3cccc4ccccc43,Inactive,13,13.8848,20,21.957726,288.1867227,0,0,4,25.3,314.1129216,6.733,0,0.048780488,498,0
10320153,CN(C)Cc1nsc(n1)N(C)C,Inactive,2,2.33215,5,24.184898,163.5950399,4,0,7,60.5,186.0939174,0.419,0,0.192307692,127,0
10320154,c1cc(ccc1C(=O)NCCO)Cl,Inactive,5,5.80492,6,12.97007,174.2063082,3,2,5,49.33,199.0400062,1.34,0,0.086956522,172,0
10320155,CC(C(c1ccccc1)(c2ccccn2)O)N3CCOCC3,Inactive,3,3.16319,12,29.266554,284.7700275,4,1,6,45.59,298.1681279,1.627,0,0.159090909,335,0
10320156,CN(C)c1ccc(cc1)C(c2ccc(cc2)N(C)C)c3ccc(cc3)[N+](=O)[O-],Inactive,7,7.96497,18,32.546175,360.800876,2,0,11,49.62,375.194677,5.965,0,0.094339623,546,0
10320157,Cc1cc2c(cc1)nc(cc2C)NN=Cc3nc(ccc3)C,Active,26,26.3288,16,22.977726,270.3737184,4,1,6,50.17,290.1531466,5.198,0,0.075,481,0
10320158,CCOC(=O)C1=C(NC(=O)NC1c2coc3cc(cc(c3c2=O)C)C)C,Inactive,8,-8.18184,10,29.89014,334.0637748,5,2,8,97.64,356.1372217,3.692,0,0.130434783,496,0
10320159,c1ccc(cc1)C(=NNc2nc3ccccc3s2)c4ccccn4,Inactive,4,4.82646,21,20.884898,277.649351,4,1,4,78.41,330.0939174,4.945,0,0,480,0
10320160,CC(C)N(Cc1ccccc1)S(=O)(=O)c2n[nH]c(n2)C(C)(C)C,Inactive,10,-10.6583,11,36.672968,305.6735201,5,1,11,87.33,336.161997,3.781,0,0.170212766,400,0
10320162,c1c([nH]cn1)CC(C(=O)O)NC=O,Inactive,6,-6.41178,5,14.394863,155.1870183,5,3,5,95.08,183.0643911,-1.223,0,0.090909091,143,0
10320164,Cc1ccc(cc1)S(=O)(=O)NC(C(C)C)C(=O)O,Inactive,0,0.497248,6,26.678519,246.9726718,5,2,9,91.85,271.087829,1.871,0,0.142857143,249,0
10320165,CC12CCC3C(C1CCC2OC(=O)CCC4CCCC4)CCc5c3ccc(c5)O,Inactive,6,6.79627,6,42.229452,401.3946108,2,1,7,46.53,396.266445,7.669,0,0.292307692,777,0
10320166,CC(C)(C)C(=O)C(C(c1ccccc1)N2CCOCC2)N3CCOCC3,Inactive,18,18.276,6,43.732624,361.6211255,5,0,9,42.01,360.2412929,1.426,0,0.24137931,395,0
10320167,CCCCCC(C1C(CC(CC(CC(CC(CC(CC(C(=CC=CC=CC=CC=CC(C(OC1=O)C)O)C)O)O)O)O)O)O)O)O,Inactive,9,-9.84346,0,66.280006,682.4332034,11,9,17,208.37,654.3979127,2.574,0,0.230769231,1468,0
10320168,C1CN=C(N1)SCC(=O)Nc2ccccc2,Inactive,8,8.84185,6,20.089691,210.3066101,4,2,4,78.79,235.077933,0.959,0,0.103448276,268,0
10320169,c1cc(cc(c1)O)C=NNC(=O)c2ccncc2,Inactive,8,8.92125,12,14.963277,216.3704059,4,2,4,74.58,241.0851266,2.336,0,0,332,0
10320171,C1CC(=NNC(=O)N)C(CC1O)CC(=O)O,Inactive,0,0.90976,0,18.314105,212.105673,7,4,5,125.01,229.106256,-1.23,0,0.193548387,198,0
10320173,c1cc2c(cc1NN=C(C#N)C#N)[nH]nc2,Inactive,4,-4.07798,9,9.199242,177.2558205,5,2,2,100.65,210.0653942,1.891,0,0,243,0
10320174,C(C(=O)O)Sc1nc(c(c(=O)[nH]1)N)N,Inactive,5,5.23352,6,13.601656,178.2968179,5,4,6,160.39,216.0317111,-0.754,0,0.045454545,170,0
10320176,CN(C)CCCNc1cc(c2c(c1O)C(=O)c3ccccc3C2=O)O,Active,42,42.1006,12,26.42014,314.3735481,4,3,9,89.87,340.1423071,2.582,0,0.111111111,523,0
10320177,c1ccc2c(c1)nc(s2)SCC(=O)c3c([n+]4c(s3)sc5ccccc54)O,Inactive,1,1.70953,21,25.403277,292.1656009,2,1,5,164.31,414.9703366,4.601,1,0.027027027,651,0
10320178,c1cc2c(cc1[N+](=O)[O-])c(cc3nonc23)S(=O)(=O)O,Inactive,6,-6.87548,13,15.114035,197.5323828,3,1,4,144.81,294.9899059,2.424,0,0,271,0
10320179,Cn1c(cc2c(c1=O)c(no2)-c3ccccc3)-c4ccc(cc4)CN(C)C,Inactive,10,10.2695,21,29.791347,331.1484327,1,0,7,51.27,359.1633769,5.234,0,0.083333333,661,0
10320180,CCN(CC(=O)O)C(=O)c1cnccc1,Inactive,11,-11.151,6,18.334484,193.4417533,5,1,6,70.5,208.0847922,-2.044,0,0.111111111,183,0
10320181,Cc1c(c(ccc1)Cl)NCC(CN2CCN(CC2)C)O,Inactive,2,-2.1022,6,31.276968,281.4655097,4,2,9,38.74,297.1607901,1.34,0,0.204545455,391,0
10320182,c1cc(c(c(c1)Cl)C(C(C#N)C(=O)O)C(C#N)C(=O)O)Cl,Inactive,3,3.90914,6,12.821656,273.9962346,6,2,9,122.18,325.9861121,0.818,0,0.103448276,236,0
10320183,C1COCCN1CCC(=O)Nc2c(cc(cc2)F)F,Inactive,4,4.09644,6,25.411312,238.9545982,4,1,6,41.57,270.1179842,0.881,0,0.171428571,368,0
10320184,c1cc(ccc1N)S(=O)(=O)c2ccc(cc2)NCN3C(=O)C(=O)C(=O)NC3=O,Inactive,19,19.9884,12,28.252898,332.5916593,10,3,6,164.12,402.0634052,-0.002,0,0.023809524,728,0
10320185,C1CCC(CC1)N(CSc2nc3ccccc3s2)C4CCCCC4,Inactive,12,12.7485,9,38.469796,331.7160501,2,0,5,69.67,360.1693909,5.392,0,0.25,480,0
10320187,C1CN(CCC1CCC2CCN(CC2)c3ncnc4c3ccc(c4)Cl)c5ncnc6c5ccc(c6)Cl,Inactive,8,-8.41146,20,42.87621,445.1433858,6,0,7,58.04,520.1909003,7.93,0,0.181818182,1330,0
10320188,Cc1cc2ccccc2c[n+]1CC(C[n+]3cc4ccccc4cc3C)O,Active,26,26.1466,20,30.196968,320.3938891,1,1,7,27.99,344.1888634,6.762,2,0.1,627,0
10320189,c1cn(cn1)CCCNC(=S)S,Inactive,3,-3.78763,5,19.405277,168.470845,2,1,6,100.74,201.0394394,0.789,0,0.130434783,155,0
10320190,CC(C)(C)c1cc2c(c(c1)Cc3cc(cc(c3O)Cc4cc(cc(c4O)Cc5cc(cc(c5O)Cc6cc(cc(c6O)Cc7c(c(cc(c7)C(C)(C)C)Cc8c(c(cc(c8)C(C)(C)C)Cc9c(c(cc(c9)C(C)(C)C)C2)O)O)O)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)O,Inactive,4,4.52371,48,122.439184,1339.241782,0,8,40,161.84,1296.835721,25.328,0,0.192307692,4040,0
10320191,c1ccc2c(c1)nc(s2)Nc3ccc(cc3)[N+](=O)[O-],Inactive,1,1.31198,15,15.354863,211.6229712,2,1,4,96.3,271.0415475,3.035,0,0,360,0
10320192,c1ccc(cc1)-n2c3c(c(=S)[nH]c(=O)[nH]3)[nH]c2=O,Inactive,6,6.18591,15,15.761656,212.4642209,0,3,1,118.53,260.0367965,0.946,0,0,247,0
10320193,CC1(C(=O)NC(=O)N1)CCOCc2ccccc2,Inactive,3,-3.15283,6,22.643312,232.9732484,5,2,6,67.43,248.1160924,1.202,0,0.147058824,331,0
10320194,CC(CS(=O)(=O)Cc1ccccc1)C(=O)N,Inactive,3,3.42823,6,23.172105,220.8864604,4,1,6,85.61,241.0772643,0.575,0,0.129032258,221,0
10320196,c1ccc2c(c1)[nH]c(n2)COc3ccc(cc3)C(=O)NN,Inactive,0,0.772403,15,18.838898,238.7026766,4,3,5,93.03,282.1116757,1.359,0,0.028571429,464,0
10320197,c1c(oc(c1)-c2nc(cs2)C(=O)N)CO,Inactive,7,-7.45364,10,14.559656,171.398334,4,2,4,117.59,224.0255631,-0.723,0,0.043478261,215,0
10320199,c1ccc(cc1)-c2cc(=O)c3c(o2)c(ccc3)CC(=O)O,Inactive,7,-7.45743,16,16.950484,255.1515997,2,1,4,67.51,280.0735589,4.313,0,0.03030303,349,0
10320200,CC(CCC(=O)O)(c1ccc(cc1)O)c2ccc(cc2)O,Inactive,4,4.36448,12,20.635726,272.7809758,2,3,9,77.76,286.1205091,3.786,0,0.102564103,324,0
10320201,c1c(c2nonc2c(c1)Sc3nc(nc4c3[nH]cn4)N)[N+](=O)[O-],Active,23,23.5045,18,15.971242,214.9121123,4,2,5,187.84,330.0283571,2.489,0,0,412,0
10320202,c1ccc2c(c1)cccc2C(=Cc3ccc(cc3)O)C(=O)O,Inactive,0,0.95493,16,16.262898,267.4168836,2,2,5,57.53,290.0942943,4.627,0,0,403,0
10320203,c1ccc(cc1)C(C(=O)c2ccccc2)Nc3cc4ccccc4cc3,Active,25,25.2909,22,22.388933,318.7837374,2,1,5,29.1,337.1466642,5.87,0,0.022222222,539,0
10320206,c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CO)O)N=[N+]=[N-],Inactive,1,-1.3919,9,20.974484,221.1729384,9,3,6,131.67,292.1032362,-0.943,0,0.151515152,320,0
10320207,CC(C)c1ccc(cc1)C=C2C=C(OC2=O)c3cc4ccccc4cc3,Inactive,14,14.2625,16,24.73814,330.1136626,2,0,5,26.3,340.1463299,6.9,0,0.065217391,654,0
10320208,Cc1ccccc1CN2C3=C(CN(CC3)Cc4ccccc4)C(=O)N5C2=NCC5,Inactive,1,-1.21144,12,36.641382,369.1269354,5,0,5,39.15,386.2106615,3.629,0,0.145454545,686,0
10320209,C1CC(CN(C1)Cc2ccccc2)S,Inactive,10,10.8224,6,22.844519,202.091765,1,0,3,42.04,207.1081705,2.825,0,0.193548387,189,0
10320210,C1CCC(CC1)(C(c2ccc(cc2)-c3ccccc3)(c4ccc(cc4)-c5ccccc5)O)O,Inactive,3,-3.58101,24,32.79621,425.2926376,2,2,7,40.46,434.2245802,7.87,0,0.111111111,863,0
10320211,c1ccc2c(c1)C(=O)N(C2=O)CC(C(=O)CN3C(=O)c4ccccc4C3=O)O,Inactive,7,-7.38536,12,24.054898,328.9841513,8,1,6,112.06,378.0851862,0.771,0,0.071428571,640,0
10320212,C1CN2C(=N1)Nc3ccccc3C2(c4ccccc4)O,Inactive,14,14.9206,12,20.358105,237.3916743,4,2,2,47.86,265.1215121,3.282,0,0.085714286,280,0
10320213,c1ccc(cc1)-c2nc3c(n2C4C(C(C(O4)CO)O)O)ncnc3N,Inactive,5,-5.55803,15,25.780519,274.8558748,8,4,7,139.54,343.128054,0.536,0,0.119047619,422,0
10320214,CC(CCc1nc2ccccc2s1)(c3ccc(cc3)O)c4ccc(cc4)O,Active,23,23.967,21,26.557347,334.059921,1,2,8,81.59,375.1292999,5.656,0,0.083333333,564,0
10320215,CC1(C2CCC1(C(C2)OC(=O)CSC#N)C)C,Inactive,9,-9.49691,0,26.584933,247.868203,3,0,7,75.39,253.1136498,3.218,0,0.305555556,258,0
10320216,CC(c1ccc(cc1)OC)c2cc3c(cc2O)OCO3,Active,29,29.9973,12,23.239312,245.7649912,0,1,6,47.92,272.104859,3.2,0,0.111111111,370,0
10320217,c1cc(c(cc1Cl)Cl)CSC(=N)N,Active,30,30.6946,12,15.90807,345.5774388,2,3,12,138.54,474.8885506,7.352,0,0.027777778,155,0
10320218,C1COCC[N+]1(CC(=O)c2ccccc2)c3ccccc3,Inactive,16,16.897,12,27.37814,272.4550379,2,0,4,26.3,282.1494039,2.399,1,0.12195122,355,0
10320219,C1CCN(CC1)C(CC(=O)c2ccccc2)c3ccccc3,Inactive,2,2.36106,12,28.081761,296.9385511,2,0,5,20.31,293.1779644,4.259,0,0.155555556,380,0
10320220,C1N2CN3CN1C[N+](C2)(C3)CC(=O)c4ccc(cc4)-c5ccccc5,Inactive,5,-5.75762,12,34.681761,306.5341437,4,0,4,26.79,335.1871864,2.924,1,0.145833333,599,0
10320221,c1ccc2c[n+](ccc2c1)CC(=O)c3cc4c(ccc5ccccc54)cc3,Active,37,37.2296,24,22.615726,311.505034,1,0,3,20.95,348.1388392,7.389,1,0.022222222,673,0
10320222,CCOc1cc2c(c3c(cc(cc3)N=Nc4c(nc(cc4)N)N)nc2cc1)N,Inactive,19,19.6941,20,24.666933,318.2168189,7,3,8,137.79,373.1651082,3.689,0,0.042553191,767,0
10320225,c1ccc2c(c1)nc(s2)SCSc3nc4ccccc4s3,Inactive,7,-7.21952,18,22.69207,249.9083403,2,0,4,132.86,345.9726823,3.914,0,0.032258065,464,0
10320226,c1cc(ccc1C=Cc2ccc(cc2)C(=N)N)C(=N)N,Active,30,30.1866,12,16.171312,259.0382078,4,4,6,99.74,264.1374965,3.876,0,0,418,0
10320227,CN1CCN(CC1)CCCNN,Inactive,5,-5.52717,0,24.50414,178.5549178,4,2,6,44.53,172.1687966,-0.936,0,0.25,161,0
10320228,c1cc2c(cc1[As](=O)(O)O)nc3ccc(cc3n2)[As](=O)(O)O,Inactive,6,6.60064,14,35.88807,246.4587232,8,4,6,140.84,427.897079,1.854,0,0,394,0
10320231,Cc1ccc(cc1)-[n+]2cc(=O)o[nH]2,Inactive,4,4.58675,11,12.712863,156.3173126,0,1,2,49.88,177.0664025,2.358,1,0.045454545,167,0
10320232,c1ccc(c(c1)C(Nc2ncccn2)Nc3ncccn3)Cl,Inactive,3,3.72931,18,21.231691,255.6903527,6,2,6,75.62,312.0890221,2.568,0,0.028571429,368,0
10320234,c1ccc2c(c1)c3c([nH]2)c(c(cc3)O)N=Nc4ccc(cc4)C(=N)N,Active,25,-25.6422,19,17.718105,278.9273138,4,4,5,110.61,329.1276601,4.853,0,0,569,0
10320235,c1ccc2c(c1)[nH]c(n2)CCC(=O)O,Inactive,3,-3.47476,9,13.87007,161.3950679,3,2,4,65.98,190.0742276,0.923,0,0.083333333,187,0
10320236,c1ccc(cc1)CCSc2nc(nc3c2[nH]cn3)N,Inactive,0,-0.569187,15,20.451691,218.6724969,4,2,5,105.78,271.0891664,2.297,0,0.0625,346,0
10320237,COc1cc(c2c(c1)cccn2)N=C(N)N=C(N)N,Inactive,0,-0.923747,10,19.200898,225.9109339,6,3,7,124.9,258.1229091,-0.295,0,0.03030303,283,0
10320239,CCN(CC)CC[n+]1cc2c(cc1)c(c3c(c2C)c4ccccc4[nH]3)C,Active,36,36.7302,17,40.560624,384.6475333,3,2,11,60.21,406.2494523,6.298,1,0.14516129,566,0
10320240,C1CS(=O)(=O)CCN1c2ccccc2CC(c3c[nH]c4ccccc43)c5c[nH]c6ccccc65,Active,32,32.1513,24,39.292589,404.2839884,3,2,5,77.34,469.1823981,5.521,0,0.098360656,796,0
10320241,c1ccc2c(c1)c(ccc2Cl)CSC(=N)N,Inactive,13,13.0342,16,20.950105,351.328485,2,3,10,181.68,434.0451683,6.022,0,0.022727273,211,0
10320242,CCc1cnc(cc1)CCC(=O)O,Inactive,5,-5.74671,6,16.489691,176.2912251,3,1,6,50.19,179.0946287,1.145,0,0.153846154,173,0
10320243,c1ccc2c(c1)cccc2CSC(=O)c3ccc(cc3)Cl,Inactive,11,-11.7773,16,17.869691,268.8969961,1,0,5,42.37,312.0375637,5.748,0,0.029411765,429,0
10320244,c1ccc2c(c1)c(cc(n2)-c3ccncc3)C(=O)O,Inactive,1,-1.66319,16,14.53007,214.0726975,4,1,3,63.08,250.0742276,2.517,0,0,289,0
10320245,c1ccc(cc1)CN2C3C=CC(=O)C2C(C3C(=O)O)C(=O)O,Inactive,13,13.4823,6,21.252105,273.8155194,6,2,6,94.91,301.0950226,0.3,0,0.135135135,342,0
10320246,CC1CN(CCN1Cc2ccc(o2)C)Cc3ccc(o3)C,Inactive,0,0.416608,10,34.028968,272.7469603,2,0,7,32.76,288.183778,1.452,0,0.2,449,0
10320247,c1ccc2c(c1)C(=O)c3c(C2=O)n(nc3C(=O)O)-c4ccc(cc4)Cl,Active,26,26.0429,17,15.112863,281.1227964,5,1,4,89.26,352.0250844,3.645,0,0,455,0
10320248,c1ccc2c(c1)c3c([nH]2)nc(nn3)NN=Cc4cnccc4,Inactive,9,9.89915,19,17.305277,225.5831277,6,2,3,91.74,289.1075934,3.02,0,0,510,0
10320249,C1CSCCN1CN2C(=O)C3C4C=CC(C3C2=O)C5C4C6C5C(=O)N(C6=O)CN7CCSCC7,Inactive,7,7.61756,0,49.10821,440.1485811,8,0,4,131.84,502.1708474,0.028,0,0.28125,972,0
10320250,C1COCCN1CN2C(=O)C3C4C=CC(C3C2=O)C5C4C6C5C(=O)N(C6=O)CN7CCOCC7,Inactive,2,-2.58227,0,48.38021,420.7109863,10,0,4,99.7,470.2165347,-2.294,0,0.28125,972,0
10320252,c1ccc(c(c1)-c2n[nH]c(=O)[nH]c2=O)-n3c(=O)[nH]c(=O)c(n3)C(=O)O,Inactive,7,7.69453,18,17.495656,277.7922172,4,4,4,183.66,344.050532,-1.582,0,0,451,0
10320253,c1ccc(c(c1)C(Nc2nccnc2)Nc3nccnc3)Cl,Active,21,21.5346,18,21.231691,255.6903527,6,2,6,75.62,312.0890221,2.146,0,0.028571429,368,0
10320254,c1ccc2c[n+](ccc2c1)CCCC[n+]3cc4ccccc4cc3,Active,22,22.0313,20,28.010554,294.3076778,0,0,5,7.76,314.1782987,7.52,2,0.086956522,638,0
10320256,C[N+]1(CCc2cc(c3cc2C1Cc4ccc(cc4)Oc5c6C(Cc7cc(c(cc7)O)O3)[N+](CCc6cc(c5O)OC)(C)C)OC)C,Inactive,11,11.2433,24,61.045108,581.4424985,0,2,10,77.38,624.3199371,4.466,2,0.155555556,1219,0
10320257,CN(C)CN1c2ccccc2C(=C3C(=O)N(C(=O)S3)CN(C)C)C1=O,Inactive,4,-4.38795,6,34.93814,325.0303553,7,0,8,89.47,360.1256115,0.602,0,0.133333333,446,0
10320258,C1CN2CCC1C3(C2)C(=O)N(C(=O)N3)CN(Cc4ccccc4)c5ccccc5,Inactive,0,0.827259,12,36.939382,363.2576362,6,1,5,55.89,390.2055761,3.292,0,0.163636364,622,0
10320260,Cn1c2c(c(=O)n(c1=O)C)n(c(n2)CO)CCN(C)C,Inactive,1,-1.57213,9,31.926933,251.3040031,3,1,9,85.29,281.1487895,0.604,0,0.179487179,278,0
10320261,Cn1c2c(c(=O)n(c1=O)C)[nH]c(n2)CCC(=O)O,Inactive,4,4.18828,9,21.932484,211.8690417,3,2,6,109.98,252.0858549,1.283,0,0.133333333,263,0
10320262,Cn1c(cnc1CN2CCN(CC2)CCO)[N+](=O)[O-],Inactive,5,5.18803,5,29.286933,236.6444772,4,1,8,87.67,269.1487895,-0.975,0,0.210526316,359,0
10320263,CC(C)(C)n1c(cc(n1)C2CC2)NC(=O)Nc3ccc(cc3)Cl,Inactive,11,11.8624,11,27.635347,295.8884043,4,2,8,58.95,332.140389,3.858,0,0.159090909,471,0
10320264,c1cc(ccc1CSc2n[nH]c(n2)C(F)(F)F)Cl,Inactive,4,4.58482,11,15.941449,206.7341431,2,1,8,66.87,293.0001306,4.003,0,0.08,325,0
10320265,c1cc2c(ccc(c2)NC(=O)CSC(=O)N)nc1,Inactive,8,8.16905,10,17.541277,220.219904,5,2,4,110.38,261.0571976,0.284,0,0.034482759,320,0
10320266,C#CCSc1n[nH]c(n1)-c2ccco2,Inactive,3,3.97459,10,13.828449,162.1781821,2,1,3,80.01,205.0309828,1.657,0,0.047619048,205,0
10320267,C1CN2CCN1CC(=O)Nc3ccc(cc3)S(=O)(=O)c4ccc(cc4)NC(=O)CN5CCN(CC5)CC(=O)Nc6ccc(cc6)S(=O)(=O)c7ccc(cc7)NC(=O)C2,Inactive,6,6.33737,24,75.445108,723.431237,16,4,0,214.4,828.2723524,-0.233,0,0.117647059,2468,0
10320268,CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C,Inactive,5,5.60879,0,56.93835,502.9263886,7,6,11,122.05,494.3719727,3.321,0,0.317647059,637,0
10320269,c1ccc(cc1)C=CCSc2nc(nc3c2[nH]cn3)N,Inactive,7,-7.33805,15,20.451691,233.3320229,4,2,5,105.78,283.0891664,2.541,0,0.03030303,400,0
10320270,COc1ccc(cc1)C(c2cc3c(cc2O)OCO3)Nc4ncccn4,Active,20,-20.2171,18,27.632519,299.4773909,3,2,7,85.73,351.121906,2.386,0,0.069767442,499,0
10320271,C1CC[N+](C1)(CC#N)Cc2ccccn2,Inactive,11,-11.2155,12,35.011347,326.3495797,5,0,5,102.26,359.1303625,1.034,0,0.130434783,197,0
10320272,c1c(c(=O)[nH]c(=O)[nH]1)C(=O)CN=[N+]=[N-],Inactive,6,-6.39443,6,10.320035,165.5116367,3,2,3,95.15,195.039239,0.01,0,0.052631579,185,0
10320273,CC1(N=C(N=C(N1c2cccc(c2)CSc3ccccc3)N)N)C,Inactive,0,0.759129,12,28.537347,313.4159614,5,2,8,105.3,339.1517667,3.699,0,0.088888889,514,0
10320275,c1ccc(cc1)CC(c2ccccc2)Nc3cnccc3,Inactive,12,12.2856,18,21.657726,265.6761826,2,1,5,24.92,274.1469986,4.097,0,0.051282051,353,0
10320277,c1ccc2c(c1)cc(cc2S(=O)(=O)O)N=[N+](c3cc4ccccc4c(c3)S(=O)(=O)O)[O-],Active,20,20.2721,20,29.874898,352.9924261,7,2,7,163.93,458.0242428,2.563,0,0,701,0
10320278,c1cc(cc2c(cc(cc21)S(=O)(=O)O)N)S(=O)(=O)O,Inactive,2,-2.77103,10,22.130863,222.5772626,7,3,5,151.52,302.987129,-0.341,0,0,269,0
10320279,c1ccc(c(c1)Cc2ccc(cc2)C(=O)O)C(=O)O,Inactive,0,-0.852602,12,15.034484,235.5525479,4,2,6,74.6,256.0735589,3.218,0,0.032258065,314,0
10320280,c1cc(c(cc1Cc2cc(c(cc2)N)C(=O)O)C(=O)O)N,Inactive,5,5.60804,12,15.900898,257.5460683,6,4,8,126.64,286.0953569,2.442,0,0.028571429,350,0
10320281,CN(C)CC1CCC2=C(C1=O)C(C3=C(O2)CCC(C3=O)CN(C)C)c4cc(c(cc4)Cl)Cl,Active,24,24.6999,6,41.42821,440.9613647,5,0,11,49.85,476.1633482,2.633,0,0.209677419,623,0
10320282,c1ccc2cc(ccc2c1)-c3cc(no3)-c4noc(c4)-c5cc6ccccc6cc5,Inactive,9,-9.7345,30,21.323312,321.3768588,0,0,3,52.06,388.1211778,7.68,0,0,906,0
10320283,Cc1c(c2ccccc2[nH]1)-c3cc(no3)-c4noc(c4)-c5c([nH]c6ccccc65)C,Inactive,7,-7.58752,28,24.829726,314.0513273,0,2,5,83.64,394.1429758,5.762,0,0.041666667,810,0
10320284,COc1cc2c(cc1)-c3c(CC2)c(no3)-c4noc-5c4CCc6c5ccc(c6)OC,Inactive,2,2.36337,22,29.52814,336.7111777,0,0,5,70.52,400.1423071,5.358,0,0.12,858,0
10320285,c1cc(cnc1)-c2n[nH]c(c2)-c3cc(n[nH]3)-c4cnccc4,Inactive,5,5.70415,22,17.078484,231.8823522,4,2,3,83.14,288.1123444,2.74,0,0,492,0
10320286,c1ccnc(c1)-c2cc(n[nH]2)-c3n[nH]c(c3)-c4ccccn4,Inactive,6,6.67792,22,17.078484,231.8823522,4,2,3,83.14,288.1123444,2.918,0,0,492,0
10320287,c1cc2c(ccc(c2)S(=O)(=O)Nc3ccc(cc3)C(=O)O)c(c1)N,Inactive,17,-17.2063,16,22.738898,284.7541442,6,3,6,117.87,342.0674279,2.779,0,0,517,0
10320288,C1Oc2c(O1)cc(cc2)C(C[N+](=O)[O-])Sc3ccccc3N,Inactive,4,4.66827,12,22.012898,266.3350924,1,1,7,112.92,318.0674279,2.723,0,0.083333333,373,0
10320289,CN1CCc2c(C1)c(n[nH]2)-c3n[nH]c4c3CN(CC4)C,Inactive,5,5.84273,10,27.14414,234.9091351,4,2,3,63.84,272.1749446,1.014,0,0.2,322,0
10320290,c1cc(cnc1)-c2cc(nc(n2)N)-c3nc(nc(c3)-c4cnccc4)N,Inactive,3,-3.50179,24,21.904898,283.1949244,8,2,5,129.38,342.1341424,0.93,0,0,570,0
10320291,c1ccc2c(c1)cccc2-c3cc(nc(n3)N)-c4nc(nc(c4)-c5cccc6ccccc65)N,Inactive,3,3.59195,32,25.82414,377.1024981,6,2,5,103.6,440.1749446,5.966,0,0,902,0
10320292,c1ccc2cc(ccc2c1)-c3cc(nc(n3)N)-c4nc(nc(c4)-c5cc6ccccc6cc5)N,Inactive,2,2.73433,32,25.82414,377.1024981,6,2,5,103.6,440.1749446,5.966,0,0,1000,0
10320293,c1cc(cc(c1)[N+](=O)[O-])-c2cc(nc(n2)N)-c3nc(nc(c3)-c4cc(ccc4)[N+](=O)[O-])N,Inactive,4,4.94364,24,21.776898,347.6748831,6,2,9,189.88,430.1138009,3.218,0,0,798,0
10320294,Cc1c(c2ccccc2[nH]1)-c3cc(nc(n3)N)-c4nc(nc(c4)-c5c([nH]c6ccccc65)C)N,Inactive,4,-4.45892,30,29.330554,369.7769666,6,4,7,135.18,446.1967427,4.048,0,0.035714286,896,0
10320295,CN1CCc2nc(nc(c2C1)-c3c4CN(CCc4nc(n3)N)C)N,Inactive,7,-7.13672,12,31.970554,286.2217074,8,2,5,110.08,326.1967427,-1.252,0,0.173913043,384,0
10320296,Cc1c(nc(nc1C2CC2)N)-c3c(c(nc(n3)N)C4CC4)C,Inactive,2,2.9161,12,25.82414,264.228187,6,2,7,103.6,296.1749446,0.87,0,0.19047619,356,0
10320297,c1ccc(cc1)-c2c(nc(nc2-c3nc(nc(c3-c4ccccc4)-c5ccccc5)N)N)-c6ccccc6,Inactive,1,1.50277,36,30.196968,441.0135192,6,2,7,103.6,492.2062448,7.314,0,0,856,0
10320298,C1CCCCCc2c(CCCC1)c(nc(=S)[nH]2)-c3nc(=S)[nH]c4c3CCCCCCCCCC4,Inactive,0,0.0358315,12,52.154694,508.6045302,2,2,1,121.54,498.2850893,10.094,0,0.263157895,824,0
10320300,c1ccc2c(c1)c(c[nH]2)CCC(CO)c3c[nH]c4ccccc43,Active,53,53.2542,18,23.18414,271.1423939,1,3,6,51.81,304.1575633,3.681,0,0.093023256,486,0
10320301,Cc1cc2c(cc1C)NC3=C(N2)C(=O)C(O3)c4c[nH]c5c4cc(cc5)COc6ccccc6,Inactive,6,-6.34986,21,31.913761,385.5327477,4,3,6,75.38,437.1739416,6.508,0,0.071428571,968,0
10320302,c1ccc(cc1)OCc2cc3c(cc2)[nH]cc3C4C(=O)C5=C(O4)Nc6c(N5)ccc(c6)[N+](=O)[O-],Inactive,4,4.40176,21,27.703726,376.8815334,4,3,6,118.52,454.1277197,5.526,0,0.038461538,1039,0
10320304,C1CN(CCN1S(=O)(=O)c2cc3ccccc3cc2)S(=O)(=O)c4cc5ccccc5cc4,Inactive,1,-1.83785,20,40.962554,386.0856845,6,0,4,91.52,466.1020992,4.332,0,0.074074074,930,0
10320305,c1cc(ccc1C(c2ccc(cc2)Cl)(C(=O)O)Oc3nc(=S)[nH]c(=S)[nH]3)Cl,Inactive,0,0.344045,18,20.659277,344.1553786,3,3,8,155.18,438.9618886,5.586,0,0.026315789,441,0
10320306,CC1CC(CN(C1)S(=O)(=O)c2cc(c(c(c2)Cl)Oc3c(cc(cc3)[N+](=O)[O-])Cl)Cl)C,Inactive,1,1.00349,12,33.658933,389.9424609,3,0,11,98.13,492.0080257,5.807,0,0.142857143,730,0
10320307,C1CC1CNC(=O)C2C(C3c4ccccc4C2c5ccccc35)C(=O)O,Inactive,8,-8.29525,12,25.533347,321.7615977,4,2,5,66.4,347.1521435,2.23,0,0.170212766,465,0
10320308,c1ccc(cc1)C(C(=O)O)N(Cc2ccc(cc2)Cl)N=O,Inactive,4,4.02271,12,17.207691,263.9669094,3,1,8,69.97,304.06147,3.014,0,0.058823529,367,0
10320309,Cc1cc2c(cc1C)nc(c(=O)[nH]2)C(C)C(=O)c3ccc(cc3)Cl,Inactive,6,6.49726,16,22.900519,309.3677038,2,1,7,62.82,340.0978555,4.213,0,0.097560976,503,0
10320310,Cc1cc2c(cc1)nc(c(=O)[nH]2)CC(=O)c3cc4ccccc4cc3,Inactive,17,17.1546,20,21.387312,300.2192291,2,1,4,62.82,328.1211778,4.206,0,0.048780488,594,0
10320311,COC(=O)c1c(c(=O)[nH]c(c1)-c2cc3ccccc3cc2)C#N,Inactive,2,2.56603,16,18.270484,280.3779607,3,1,4,82.95,304.0847922,3.77,0,0.028571429,422,0
10320312,CN1CCN(CC1)CN2C(=O)C3C4C=CC(C3C2=O)C5C4C6C5C(=O)N(C6=O)CN7CCN(CC7)C,Inactive,2,2.1205,0,60.39828,517.8084453,12,1,8,125.02,556.300933,-2.288,0,0.2625,1126,0
10320313,C1CC(=O)NC(=O)C1NC(=O)c2ccccc2,Inactive,12,12.6264,6,17.312484,213.0408051,5,2,2,75.27,232.0847922,0.979,0,0.103448276,274,0
10320314,CCC1(C(=O)NC(=O)NC1=O)CCSC(=N)N,Active,24,-24.7005,0,21.118898,230.1847718,7,4,7,150.44,258.0786613,-0.045,0,0.161290323,228,0
10320315,C1CCN(CC1)CCn2nc(nn2)-c3ccccc3,Inactive,7,-7.12411,11,24.730933,233.6323749,4,0,4,46.84,257.1640456,2.995,0,0.184210526,386,0
10320316,c1nc2c([nH]1)c(ncn2)NCCC(=O)O,Inactive,14,14.0131,9,16.076863,159.7933792,6,3,5,103.79,207.0756245,0.095,0,0.083333333,209,0
10320317,Cn1c2ccccc2c(=NCCCN(C)C)c3c1[nH]c(=O)n(c3=O)C,Active,54,54.8124,14,34.979761,326.0238494,2,1,8,75.39,341.185175,4.073,0,0.145833333,458,0
10320318,c1cc(c(c(c1)Cl)C(Nc2nncs2)Nc3nncs3)Cl,Inactive,3,-3.96316,16,18.105656,244.0084475,6,2,7,132.1,357.9628916,5.638,0,0.034482759,297,0
10320319,Cc1ccc(cc1)S(=O)(=O)Nc2cc(=O)[nH]c3c2CCC3,Inactive,15,15.3689,12,26.245312,271.0813244,3,2,4,87.41,304.0881634,2.295,0,0.108108108,362,0
10320320,Cc1ccc(cc1)S(=O)(=O)Oc2nc3c(CCC3)c(c2)N,Active,21,-21.3835,12,26.543312,260.1813244,4,1,5,90.66,304.0881634,1.595,0,0.108108108,391,0
10320321,Cc1ccc(cc1)C(=Nc2ccccc2)N,Inactive,8,8.70321,12,15.964898,207.7256356,2,1,4,38.38,210.1156984,3.321,0,0.033333333,257,0
10320322,Cc1cc(=O)[nH]c2c1cc3c4ccccc4oc3c2,Inactive,4,4.54349,17,15.559277,210.6519219,0,1,1,46,249.0789786,4.007,0,0.033333333,303,0
10320323,CC12CC(C3(C(C1CC4C2(OC(O4)(C)c5ccccc5)C(=O)CO)CCC6=CC(=O)C=CC63C)F)O,Inactive,6,6.41462,6,43.026831,465.4549688,6,2,9,93.06,496.226117,2.27,0,0.246376812,887,0
10320324,Cc1cc(c(c(c1)CN2CCCCC2)O)CN3CCCCC3,Inactive,8,8.75798,6,36.75621,312.0851615,2,1,6,26.71,302.2358136,3.283,0,0.25,430,0
10320325,c1ccc2c(c1)C(=C(C2=O)C(=NCCO)C#N)O,Inactive,3,-3.01562,6,13.87007,225.0638723,5,2,5,93.68,242.0691422,0.499,0,0.071428571,260,0
10320326,c1cc(c(cc1C(F)(F)F)NC(=O)CC(=NO)N)Cl,Inactive,15,15.1858,6,14.825863,229.0620311,3,3,10,87.71,295.0335389,1.856,0,0.071428571,295,0
10320327,Cc1c(ccc(c1)C(=O)CSC(=S)SC(C)(C)C)Cl,Inactive,8,8.12461,6,25.662519,293.7898579,1,0,11,99.76,332.0130058,4.462,0,0.166666667,324,0
10320329,c1ccnc(c1)NC=C(C#N)C(=O)c2ccco2,Inactive,1,-1.10057,11,15.352863,213.7339472,4,1,4,78.92,239.0694765,1.678,0,0,300,0
10320330,C1CC1C(=O)C(=CNc2ccccn2)C#N,Inactive,0,0.608655,6,15.623277,203.8206532,4,1,4,65.78,213.090212,1.507,0,0.111111111,245,0
10320331,c1cc2c(c(c1)Cl)c(nc3c(nnn23)C(=O)NCc4cccs4)N,Inactive,8,8.00125,18,18.983277,259.7331448,6,2,5,126.44,358.0403577,2.339,0,0.028571429,499,0
10320332,C1CC1CN2CNC(=NC2)SCc3c4c(cc(c3)Cl)COCO4,Inactive,8,8.37127,6,32.35614,298.711369,4,1,6,71.39,353.0964756,2.968,0,0.209302326,534,0
10320333,Cc1cc(cc(c1NC(=O)C)C)OCC(=O)O,Inactive,16,16.9896,6,20.890105,225.827189,4,2,8,75.63,237.100108,1.025,0,0.125,249,0
10320334,C1CCN(CC1)CC(Cn2ccnc2[N+](=O)[O-])O,Inactive,2,-2.624,5,26.213726,225.647717,3,1,7,84.43,254.1378904,0.375,0,0.222222222,298,0
10320335,Cn1cnc(c1SCC(=O)O)[N+](=O)[O-],Inactive,2,2.90624,5,15.446449,165.1902844,3,1,7,123.56,217.0157267,0.51,0,0.095238095,154,0
10320336,c1ccc(cc1)-c2cc(=O)[nH]c(n2)C(=O)Nc3n[nH]nn3,Inactive,5,5.74152,17,25.645312,305.6634854,8,3,5,149.62,356.1345364,1.15,0,0.047619048,388,0
10320337,C1C(C1(C(=O)O)NC(=O)c2ccccc2)c3ccccc3,Inactive,6,6.62399,12,18.974105,259.9945919,4,2,5,66.4,281.1051933,2.485,0,0.083333333,381,0
10320338,CN1CCN(CC1)c2nc3c(n2C)c(=O)n(c(=O)n3C)C,Inactive,2,-2.01318,9,35.00014,258.4500626,3,0,5,68.3,292.1647739,2.016,0,0.195121951,349,0
10320339,CN(C)CC1CCCC(C1=O)CN(C)C,Inactive,5,-5.9977,0,31.154968,231.8991039,3,0,8,23.55,212.1888634,0.366,0,0.282051282,179,0
10320340,CN(C)Cc1cc(cc(c1O)CN(C)C)C(=O)O,Inactive,1,-1.24283,6,26.78214,247.9661659,4,2,11,64.01,252.1473925,0.733,0,0.157894737,220,0
10320341,CC(C)C1C(COC(O1)C=Cc2ccccc2)(C)C,Inactive,10,10.147,6,30.068968,274.0098985,2,0,7,18.46,260.17763,4.337,0,0.209302326,320,0
10320342,CNc1c(c(ncn1)Sc2nc(nc3c2[nH]cn3)N)[N+](=O)[O-],Inactive,10,-10.5715,15,20.634863,225.7155786,7,3,7,186.73,319.0599915,0.867,0,0.032258065,348,0
10320343,c1cc(ccc1C(=O)CSc2nc(nc3c2[nH]cn3)N)Br,Inactive,14,14.6619,15,19.42007,244.1098839,5,2,6,122.85,362.978943,2.388,0,0.032258065,407,0
10320344,CC(C)C(C(=O)O)Sc1nc(nc2c1[nH]cn2)N,Inactive,1,1.35501,9,21.409691,212.8943726,6,3,8,143.08,267.0789957,0.559,0,0.129032258,221,0
10320345,c1ccc(c(c1)CSc2nc(nc3c2[nH]cn3)N)[N+](=O)[O-],Inactive,11,-11.4855,15,18.42807,227.3172672,4,2,6,148.92,302.0585946,1.831,0,0.032258065,345,0
10320346,c1ccc(cc1)C2(C(=O)NC(=O)N2)CCC(=O)O,Inactive,9,9.81719,6,17.312484,221.8310318,6,3,5,95.5,248.0797069,0.675,0,0.1,226,0
10320347,c1ccc(c(c1)C(CC(=O)O)C(=O)O)[N+](=O)[O-],Inactive,6,6.42218,6,13.010863,206.1792145,4,2,8,117.74,239.042987,0.672,0,0.076923077,188,0
10320348,CN(C)CCCn1cnc2cc(c(cc21)Cl)Cl,Inactive,5,5.34347,9,22.518105,222.4619382,2,0,8,21.06,271.0643028,3.076,0,0.15625,269,0
10320349,Cc1nc2c(n1CCCN(C)C)c(ccc2)[N+](=O)[O-],Inactive,3,3.79324,9,26.213726,235.2765422,2,0,9,64.2,262.1429758,1.96,0,0.162162162,284,0
10320350,c1cc2c(c(c1)O)nccc2,Active,22,-22.9371,16,16.489691,246.508834,3,3,4,90.65,283.0844579,3.379,0,0,99,0
10320351,CN(C)Cc1cc(c(c(c1)Cl)O)CN(C)C,Inactive,1,1.09972,6,25.150933,230.9372543,2,1,10,26.71,242.1185909,1.74,0,0.171428571,194,0
10320352,CN1CC(C(C(C1)c2ccccc2)(C3(CN(CC(C3=O)c4ccccc4)C)c5ccccc5)O)c6ccccc6,Active,20,20.7912,24,46.459866,518.7731637,4,1,8,43.78,530.2933285,5.196,0,0.141025641,817,0
10320353,c1csc(c1)CC(C(=O)O)C(=O)O,Inactive,7,-7.94311,5,12.941656,166.7919731,4,2,6,102.84,200.0143297,0.422,0,0.095238095,128,0
10320355,CN(C)Cc1cc(c(c(c1)O)O)CN(C)C,Inactive,7,7.37671,6,25.82414,224.5164132,2,2,10,46.94,224.1524779,0.873,0,0.166666667,194,0
10320357,CCCC(C(=O)O)Sc1nc(nc2c1[nH]cn2)N,Inactive,2,2.80864,9,21.409691,212.8943726,6,3,8,143.08,267.0789957,0.831,0,0.129032258,246,0
10320358,c1nc2c([nH]1)c(ncn2)SCC(CO)O,Inactive,5,5.17513,9,17.83207,169.9421018,5,3,6,120.22,226.0524466,-0.863,0,0.12,207,0
10320359,c1cc(ccc1C(=CC(=O)C(=O)O)O)Br,Inactive,6,-6.71115,6,10.858449,196.8856198,4,2,6,74.6,269.9527708,2.24,0,0,204,0
10320361,CC12CCC3C(C1CCC2(C)O)CCC4C3(Cc5cnc(nc5C4)-c6ccccc6)C,Inactive,6,6.41368,12,41.995452,411.8702709,3,1,5,46.01,416.2827638,6.671,0,0.268656716,807,0
10320362,c1c([nH]c(=S)[nH]c1=O)C(=O)O,Inactive,7,7.60586,6,8.748828,139.0073129,2,3,2,118.04,171.994263,0.417,0,0,91,0
10320363,C=CCC(c1ccccc1)C(=O)O,Inactive,1,-1.32756,6,14.076484,179.9539908,2,1,5,37.3,176.0837296,2.435,0,0.08,138,0
10320365,c1cc(ccc1CSCCC(=O)O)I,Inactive,4,4.79507,6,18.853277,209.0802906,2,1,7,62.6,321.9524486,3.299,0,0.12,214,0
10320366,c1ccc(cc1)C(c2ccccc2)(C(=O)O)Cl,Inactive,5,5.81647,12,13.403277,218.5236363,2,1,5,37.3,246.0447573,3.81,0,0.035714286,214,0
10320367,CN(C)CCC(C#N)(c1ccccc1)c2ccccc2,Inactive,6,6.52615,12,24.50414,274.2731154,2,0,7,27.03,264.1626486,3.725,0,0.125,257,0
10320368,c1ccc2c(c1)C(=O)N(C2=O)C(Cc3c[nH]c4ccccc43)C(=O)O,Inactive,13,-13.5751,15,20.818898,285.844172,5,2,5,90.47,334.0953569,2.595,0,0.051282051,478,0
10320369,CN=C(N)N=C(N)Nc1cc2ccccc2c3ccccc31,Active,54,-54.3685,14,20.564519,264.074494,5,3,6,88.79,291.1483955,2.964,0,0.025641026,405,0
10320372,c1ccc(cc1)N2c3c(ccc(c3)Nc4cc5c(cc4)nc6ccc(cc6[n+]5-c7ccccc7)I)Nc8c2cc(cc8)I,Active,30,30.3091,38,40.016968,512.823154,4,2,6,44.07,780.0121168,12.017,1,0,1294,0
10320373,CC(CN(C)C)C(c1ccccc1)(c2ccccc2)O,Inactive,7,7.73182,12,27.123761,277.3394993,2,1,9,23.47,269.1779644,3.385,0,0.139534884,257,0
10320374,c1c(cc(nc1C(=O)O)C(=O)O)C(=O)O,Inactive,2,-2.2414,6,9.660035,171.5872452,7,3,6,124.79,211.0116869,-2.373,0,0,147,0
10320375,c1cc(ccc1N=C=S)SCC(=O)O,Inactive,3,3.9833,6,13.350449,190.7403712,3,1,5,107.05,224.9918205,3.318,0,0.047619048,204,0
10320376,C(C(=O)O)SC(=N)N,Inactive,11,11.0231,0,9.137242,113.2544931,4,3,5,112.47,134.0149984,-0.452,0,0.071428571,56,0
10320377,c1n[nH]c2c1c(ncn2)NCCCO,Inactive,2,-2.76536,9,15.985277,153.6396112,5,3,5,86.72,193.09636,1.035,0,0.12,194,0
10320378,CC(=NO)c1cccc[n+]1Cc2ccccc2,Inactive,12,-12.2471,12,18.378105,217.8340916,0,1,5,36.47,227.1184381,4.149,1,0.0625,249,0
10320379,c1nc(c([nH]1)CC(=O)O)C(=O)O,Inactive,3,-3.29364,5,10.455242,135.6845002,5,3,5,103.28,170.0327567,0.196,0,0.055555556,111,0
10320380,c1ccc(cc1)CSCCO,Inactive,16,-16.1382,6,15.398484,160.3537363,1,1,5,45.53,168.060886,1.982,0,0.130434783,135,0
10320381,c1ccc2c(c1)cc(c(c2S(=O)(=O)O)O)C(=O)O,Inactive,0,0.768026,10,16.179656,207.7310042,5,3,5,120.28,268.004159,2.807,0,0,203,0
10320382,c1ccc(cc1)C=C(c2ccccc2)C(=O)O,Inactive,3,-3.59469,12,14.076484,217.9720945,2,1,4,37.3,224.0837296,3.767,0,0,249,0
10320383,CC(C)CNc1c(c(=O)[nH]c(n1)N)NC=O,Inactive,13,13.5358,6,20.954105,213.8822813,5,4,7,112.9,225.1225747,0.585,0,0.129032258,194,0
10320384,c1cc2c3c(c1)ccc4c(ccc(c43)cc2)C(=O)CCC(=O)O,Active,66,-66.5521,16,17.220898,261.4564095,3,1,5,54.37,302.0942943,4.393,0,0.054054054,432,0
10320385,CC12CCC(CC1CCC3C2CCC4(C3(CC(C4C5=CC(=O)OC5)O)O)C)O,Inactive,2,2.13853,0,40.043038,383.2600277,5,3,6,86.99,390.2406242,2.655,0,0.322580645,600,0
10320386,CC1=CC(C(C(C1)(C)C)O)C2C(=NO)C=C(CC2(C)C)C,Inactive,2,2.53651,0,31.703003,315.8391021,1,2,9,52.82,291.2198292,3.322,0,0.26,272,0
10320387,c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)O,Inactive,1,-1.62874,6,20.251312,318.6602757,1,2,12,32.26,388.9674525,5.482,0,0.108108108,102,0
10320388,c1ccc(cc1)P(=O)(CCP(=O)(c2ccccc2)O)O,Inactive,6,6.59874,12,34.367312,263.1839875,4,2,7,94.22,310.0523823,2.052,0,0.055555556,356,0
10320389,c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)O,Inactive,8,-8.83141,6,18.931312,298.1314506,2,3,13,66.48,380.9623672,5.146,0,0.166666667,102,0
10320390,C(CP(=O)(O)O)P(=O)(O)O,Inactive,9,-9.1604,0,25.621656,135.544295,6,4,7,134.68,189.9796112,-2.844,0,0.111111111,74,0
10320391,CC(CCC(=O)O)C(=O)O,Inactive,2,2.85631,0,12.84807,142.2203559,4,2,7,74.6,146.0579088,-0.059,0,0.2,85,0
10320392,Cc1cccc2cc3c(cc12)c4ccccc4cc3,Inactive,11,11.1367,18,15.304898,220.4262035,0,0,1,0,242.1095504,6.257,0,0.03030303,299,0
10320393,CN1CCc2cc(c3cc2C1Cc4ccc(cc4)Oc5c(ccc(c5)CC6CN(Cc7cc(c(c(c67)O3)OC)OC)C)O)OC,Active,37,37.9419,24,57.26828,561.5100552,2,1,9,72.86,608.288637,4.936,0,0.152941176,1127,0
10320394,CN(C)CCN(c1ccccn1)c2ccccn2,Inactive,15,-15.1411,12,26.277726,232.3556147,4,0,7,32.26,242.1531466,2.602,0,0.111111111,237,0
10320396,C1CN(CC1CNc2ncnc3ccccc32)Cc4ccccc4,Inactive,17,17.9248,16,29.330554,295.2456876,4,1,5,41.05,318.1844467,3.401,0,0.130434783,588,0
10320397,c1(c(oc(c1C(=O)O)C(=O)O)C(=O)O)C(=O)O,Inactive,18,18.452,5,10.120828,186.9611651,8,4,8,162.34,243.9855317,-0.969,0,0,164,0
10320398,Cc1c(ccc(c1)OC)CCCC(=O)O,Inactive,9,9.44651,6,20.365312,208.6766608,2,1,8,46.53,208.1099444,2.539,0,0.161290323,221,0
10320400,CC1CCC(CC1)(C(C)(c2ccccc2)C(=O)O)O,Inactive,5,5.36379,6,25.008554,265.5041406,3,2,7,57.53,262.1568946,4,0,0.219512195,265,0
10320401,C1CN1CC(C(CN2CC2)O)O,Inactive,3,3.03657,0,21.451312,161.7853921,4,2,7,46.48,172.1211778,-1.848,0,0.285714286,146,0
10320402,COc1ccc(cc1)CC(CN2CCOCC2)O,Inactive,3,-3.36109,6,28.769347,244.5453903,3,1,7,41.93,251.1521435,0.774,0,0.205128205,345,0
10320403,C1Oc2c(O1)cc(cc2)C(Sc3ccccc3)Sc4ccccc4,Inactive,15,15.6336,18,25.883312,303.2206896,0,0,5,69.06,352.0591718,5.699,0,0.05,428,0
10320405,c1ccc(cc1)Cc2c(c(nc(n2)Cc3ccccc3)N)-c4ccccc4,Active,29,29.0311,24,24.937347,331.9870311,3,1,6,51.8,351.1735477,5.268,0,0.041666667,560,0
10320406,c1ccc2c(c1)ncc(n2)NS(=O)(=O)c3ccc(cc3)N,Inactive,7,7.99692,16,22.234484,239.915716,6,2,4,106.35,300.0680966,1.566,0,0,417,0
10320407,C(C(C(=O)O)S)C(=O)O,Inactive,2,-2.55847,0,10.755242,126.1374107,4,2,6,113.4,149.9986797,-0.526,0,0.133333333,63,0
10320408,COC(=O)c1cc(=O)[nH]c(=O)[nH]1,Inactive,8,-8.56438,6,12.669242,146.5845002,2,2,3,92.02,170.0327567,-0.154,0,0.055555556,112,0
10320409,c1ccc(cc1)CSc2nc(cc(=O)[nH]2)C(=O)O,Inactive,0,0.27506,12,17.10807,228.9133705,3,2,5,108.35,262.0412132,-0.411,0,0.035714286,299,0
10320410,Cc1c(n(cn1)-c2ccccc2O)C,Inactive,3,-3.26925,11,16.418484,169.9008258,1,1,4,38.05,188.094963,2.212,0,0.076923077,161,0
10320412,CN1C2CCC1CC(C2)OC(c3ccccc3)c4ccccc4,Active,44,44.1589,12,42.075003,375.2466832,5,1,7,75.22,403.1817294,3.444,0,0.175438596,413,0
10320414,C1CN(CCN1Cc2c[nH]c3ccccc32)Cc4c[nH]c5ccccc54,Inactive,0,-0.496521,18,31.516968,306.5811982,2,2,4,38.06,344.2000968,3.342,0,0.12,698,0
10320417,c1ccc(cc1)Cn2cnc3c2nc(nc3SCc4ccccc4)N,Inactive,3,-3.08755,21,26.144519,291.2825699,4,1,6,94.92,347.1204665,3.953,0,0.047619048,579,0
10320418,CCC(C(=O)O)Nc1ncnc2c1[nH]cn2,Inactive,0,-0.206716,9,18.263277,177.0893639,6,3,6,103.79,221.0912746,-1.774,0,0.111111111,195,0
10320419,c1ccc2c(c1)C(C(=O)N2)(Cc3ccccn3)O,Inactive,4,4.69198,12,16.056484,212.9496303,4,2,3,62.22,240.0898776,1.446,0,0.066666667,274,0
10320420,CN(C)CCCc1cnccc1,Inactive,3,3.28991,6,20.791312,172.3439906,2,0,6,16.13,164.1313485,1.037,0,0.178571429,150,0
10320421,C1COCCN1CCc2ccccn2,Inactive,10,-10.7818,6,22.707312,186.0737432,3,0,3,25.36,192.1262631,0.368,0,0.2,212,0
10320422,c1cc2c(c3c(cccn3)cc2)nc1,Active,56,56.6375,14,11.385656,149.8772076,2,0,0,25.78,180.0687483,2.228,0,0,170,0
10320424,c1ccnc(c1)CCNc2ccccn2,Inactive,3,-3.13165,12,17.511691,186.7668852,3,1,4,37.81,199.1109474,1.849,0,0.071428571,252,0
10320426,CC(c1ccccn1)C(=O)c2ccncc2,Inactive,1,-1.7598,12,16.716484,199.2198776,3,0,4,42.85,212.094963,1.227,0,0.071428571,234,0
10320427,c1ccc(cc1)C(=O)CC(=O)c2ccncc2,Inactive,10,10.2943,12,15.261277,211.6728701,3,0,4,47.03,225.0789786,2.407,0,0.035714286,278,0
10320428,CC(C)C(=O)C(C)(C)CCc1ccccn1,Inactive,1,1.9265,6,25.235347,236.6849369,2,0,9,29.96,219.1623143,2.118,0,0.216216216,225,0
10320429,c1ccc(cc1)C(CCc2ccccn2)C(=O)O,Inactive,5,5.69403,12,18.676105,231.6053134,3,1,6,50.19,241.1102787,2.303,0,0.090909091,295,0
10320430,c1ccc(cc1)C(Cc2cnccc2)(c3ccccc3)O,Inactive,6,-6.87187,18,19.904519,263.4696491,2,1,5,33.12,275.1310142,3.493,0,0.052631579,324,0
10320431,CC(C)C(=O)Cc1nc2ccccc2cc1,Inactive,1,-1.7632,10,18.676105,208.1555608,2,0,5,29.96,213.1153641,2.452,0,0.129032258,233,0
10320432,CCC(=O)C(c1ccccc1)c2ccccn2,Inactive,1,-1.8065,12,18.676105,222.8150867,2,0,5,29.96,225.1153641,2.471,0,0.09375,218,0
10320433,CC(C)(C)C(=O)C(CCN(C)C)c1ccccn1,Inactive,9,-9.42289,6,30.494968,264.9776817,3,0,11,33.2,248.1888634,1.3,0,0.214285714,220,0
10320435,C1CCN(C1)CCC(c2ccccc2)c3ccccn3,Inactive,3,3.47619,12,27.350554,267.1895741,2,0,5,16.13,266.1782987,3.122,0,0.166666667,318,0
10320436,Cc1nc2ccccc2nc1N3CCCC3,Inactive,18,-18.6837,10,21.018105,194.3428699,3,0,2,29.02,213.1265975,2.84,0,0.161290323,221,0
10320437,c1ccc2cc(ccc2c1)C(=O)CSc3nc4c(s3)cc(cc4)[N+](=O)[O-],Inactive,6,6.57855,19,21.212484,300.5355347,2,0,6,126.64,380.0289342,4.56,0,0.026315789,672,0
10320439,c1ccc2c(c1)C(=O)N(C2=O)C(CCC(=O)O)C(=O)O,Inactive,13,-13.1161,6,17.837277,243.0742509,7,2,7,111.98,277.0586371,0.517,0,0.096774194,290,0
10320440,CN(C)CCCSc1nc2ccccc2[nH]1,Inactive,13,-13.6707,9,24.824519,210.5488267,2,1,7,57.22,235.1143185,2.215,0,0.151515152,269,0
10320441,C1(C(O1)C(=O)O)C(=O)O,Inactive,10,-10.566,0,8.204828,104.0621546,5,2,4,87.13,132.0058732,-1.22,0,0.153846154,68,0
10320442,C1CC(OC(C1)n2cnc3c2[nH]cnc3=S)CO,Inactive,13,-13.4837,9,23.640898,220.373597,4,2,3,108.05,266.0837467,1.17,0,0.1875,276,0
10320443,Cn1cnc(c1Sc2nc(nc3c2ncn3Cc4ccccc4)N)[N+](=O)[O-],Active,36,36.9537,20,27.420898,289.96535,5,1,8,155.88,382.0960427,2.59,0,0.048780488,589,0
10320444,CCCn1cnc2c1nc(nc2SCc3ccc(cc3)Cl)N,Inactive,2,-2.91456,15,25.471312,268.4755339,4,1,8,94.92,333.0814942,3.646,0,0.105263158,462,0
10320445,C1CN(CC1c2c[nH]c3ccccc32)CCN4CCOCC4,Inactive,1,-1.16855,9,33.866175,279.8930197,3,1,4,31.5,299.1997624,1.51,0,0.212765957,499,0
10320446,CN1CCCC(C1)OC(=O)C(c2ccccc2)c3ccccc3,Inactive,0,0.0731039,12,29.997761,305.7287778,3,0,6,29.54,309.172879,3.833,0,0.152173913,397,0
10320448,CC1(C(=O)NC(=O)N1)CC(C)(C)OCc2ccccc2,Inactive,10,-10.8239,6,27.01614,267.5652177,5,2,8,67.43,276.1473925,2.079,0,0.175,357,0
10320449,C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O,Active,24,-24.6376,0,26.481691,198.9152015,9,6,9,166.72,260.0297186,-3.355,0,0.206896552,176,0
10320451,CC(=NO)c1cc2c(cc1)cc(c3ccccc32)Br,Active,61,61.6266,14,14.408484,233.5017729,0,1,4,32.59,313.0102261,5.472,0,0.032258065,291,0
10320452,CC(C(=O)c1cc2c(cc1)cc(c3ccccc32)Br)Br,Inactive,8,8.71883,14,16.656484,259.0846163,1,0,5,17.07,389.9254892,6.097,0,0.0625,308,0
10320453,CC(C)c1ccccc1OC(=O)C2C(C2(C)C)C=C(C)C,Inactive,14,-14.2279,6,31.297382,305.9654091,1,0,11,26.3,286.1932801,5.614,0,0.212765957,343,0
10320454,CC(C)Cn1cnc2c1nc(nc2Sc3c(ncn3C)[N+](=O)[O-])N,Inactive,4,4.65113,14,29.607312,269.243231,5,1,10,155.88,348.1116928,1.958,0,0.125,434,0
10320455,C1CCOC(C1)n2c3c(cn2)c(ncn3)N4CC4,Inactive,4,4.57688,9,24.914105,198.1106323,5,0,2,55.84,245.1276601,1.963,0,0.212121212,289,0
10320456,c1ccc2c(c1)c(n[nH]2)N,Inactive,0,0.6239,9,7.652449,105.5598795,2,2,1,54.7,133.0639972,1.656,0,0,83,0
10320458,CN(Cc1c(c(cc(c1Cl)Cl)Cl)O)CC(=O)O,Inactive,16,-16.4494,6,15.13007,230.7146551,3,2,10,60.77,296.9726262,2.615,0,0.111111111,217,0
10320459,CC[N+](C)(CC)CCN1C(=O)c2ccccc2S1(=O)=O,Inactive,0,-0.136881,6,35.011347,272.7329452,4,0,8,62.83,297.1272885,1.102,1,0.170731707,296,0
10320460,c1ccc2c(c1)cccc2N=Nc3c(c4c(cc(cc4cc3S(=O)(=O)O)S(=O)(=O)O)O)O,Inactive,9,9.28958,20,29.576898,361.7826528,8,4,8,190.68,474.0191574,3.048,0,0,743,0
10320461,CC12CCC(CC1CCC3C2CCC4(C3CCC4C(=O)CC(C(F)(F)F)O)C)O,Inactive,1,-1.73376,0,42.829245,398.8751682,3,2,11,57.53,416.2538296,6.681,0,0.34375,655,0
10320462,CC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CC(=C(C(F)(F)F)OC(=O)C)C4=O)C)C,Inactive,14,14.9037,0,44.204417,440.5017561,5,0,12,69.67,468.2123588,4.676,0,0.28125,794,0
10320463,c1ccc2c(c1)C(=O)C(=C(C2=O)Cl)Nc3ccc(cc3)S(=O)(=O)Nc4ccccn4,Inactive,9,9.57095,18,26.756898,359.8800759,7,2,6,113.61,439.0393546,4.152,0,0,809,0
10320464,CN(C)C(CCSC)C(=O)O,Inactive,3,-3.2399,0,21.616105,174.07813,3,1,9,65.84,177.0823497,0.942,0,0.230769231,96,0
10320465,Cc1cc(c(cc1)N=Nc2c(cc(cc2)N)C)S(=O)(=O)N,Active,23,23.8713,12,23.967312,265.8086334,6,2,7,119.28,304.0993968,2.445,0,0.054054054,375,0
10320466,c1ccc(cc1)N=Nc2c(c3c(cc2)c(cc(c3N)S(=O)(=O)O)S(=O)(=O)O)O,Inactive,11,11.8654,16,27.823691,323.3346239,9,4,8,196.47,423.0194918,2.658,0,0,572,0
10320467,Cc1cc(c(cc1)N=Nc2c(c3ccccc3[nH]c2=O)O)S(=O)(=O)N(C)C,Inactive,7,7.50397,16,31.071726,334.9436492,5,2,8,123.57,386.1048761,3.408,0,0.066666667,549,0
10320468,c1ccc2c(c1)ccc(c2N=Nc3cccc4c3ccc(c4)S(=O)(=O)O)O,Active,49,49.9485,20,23.100898,308.112722,5,2,5,107.7,378.0674279,4.86,0,0,607,0
10320469,c1ccc2c(c1)cccc2N=Nc3c(ccc4cc(cc(c43)S(=O)(=O)O)S(=O)(=O)O)O,Inactive,14,14.1519,20,29.576898,352.9924261,8,3,7,170.45,458.0242428,3.454,0,0,685,0
10320470,c1ccc2c(c1)cccc2N=Nc3c4ccc(cc4cc(c3O)S(=O)(=O)O)S(=O)(=O)O,Inactive,8,8.61859,20,29.576898,352.9924261,8,3,7,170.45,458.0242428,4.741,0,0,685,0
10320471,CC(=NNc1ncnc2c1[nH]cn2)C,Inactive,8,-8.04196,9,16.21207,153.2096861,5,2,4,78.85,190.0966943,1.266,0,0.083333333,171,0
10320472,CN(C)CCCNc1c2CCCCc2nc3c1cc(cc3)Cl,Active,65,65.916,10,30.616968,296.0338608,3,1,8,28.16,317.1658754,3.522,0,0.195652174,388,0
10320473,c1ccc2c(c1)nc(s2)C(C(C(C(C(=O)O)O)O)O)O,Inactive,15,15.8758,9,18.769691,238.6602078,7,5,10,159.35,299.0463581,-1.712,0,0.121212121,325,0
10320474,c1ccnc(c1)CCSC(=N)N,Inactive,2,-2.28635,6,14.965277,164.6213469,3,2,5,88.06,181.0673684,1.071,0,0.086956522,150,0
10320475,c1cnccc1CCSC(=N)N,Inactive,7,7.05073,6,25.814105,235.3534944,6,3,7,150.81,277.0554833,0.145,0,0.09375,150,0
10320477,CN(CCC(=O)O)C1=Nc2c(cc(cc2)Cl)C(=[N+](C1)[O-])c3ccccc3,Inactive,1,1.51018,12,25.973726,329.1546907,4,1,9,78.97,371.1036691,2.465,0,0.090909091,501,0
10320478,CC(C)(C)COS(=O)OCC(C)(C)C,Inactive,13,-13.1189,0,32.260554,226.3960091,3,0,12,54.74,222.1289656,1.276,0,0.277777778,165,0
10320479,c1ccc(cc1)-c2nc(c([nH]2)C(=O)O)C(=O)O,Inactive,4,4.20961,11,12.641656,190.9985885,5,3,5,103.28,232.0484067,1.911,0,0,225,0
10320480,c1cc(c(cc1Br)C(=O)c2c(ccc(c2)Br)O)O,Inactive,0,-0.498033,12,12.283656,233.3740486,1,2,6,57.53,369.8840183,5.218,0,0,239,0
10320481,CC12CCC(=O)N(C1=CCC3C2CCC4(C3CCC4(C)O)C)CCN(C)C,Inactive,13,13.4688,0,46.459866,391.2393267,4,1,9,43.78,374.2933285,2.708,0,0.307692308,531,0
10320482,CC(CN(CC(C)Br)c1cc2c(cc1)-c3ccccc3C2)Br,Inactive,3,3.41335,12,27.517347,312.0560364,1,0,9,3.24,421.0040739,6.915,0,0.162790698,376,0
10320483,C1CCC(C(C1)C(=O)Nc2cc3c(cc2)-c4ccccc4C3=O)C(=O)O,Inactive,1,1.12641,12,24.304933,322.9758397,5,2,4,83.47,349.1314081,3.502,0,0.133333333,551,0
10320484,Cc1cc(ccc1)CNc2ncnc3c2cn[nH]3,Inactive,7,-7.57414,15,18.171691,200.1634729,4,2,4,66.49,239.1170954,3.104,0,0.064516129,296,0
10320485,CCOC(=O)C1(CCCC1=O)CC(=O)O,Inactive,11,11.6537,0,20.094898,205.2016037,5,1,7,80.67,214.0841235,0.084,0,0.24137931,159,0
10320486,COc1cc2c(cc1)cc(cc2)C(=O)CCC(=O)O,Inactive,0,-0.161158,10,19.136898,238.1890066,3,1,7,63.6,258.0892089,2.45,0,0.090909091,348,0
10320487,c1ccc(cc1)CCC(C(=O)O)N2C(=O)c3ccccc3C2=O,Inactive,0,0.136616,12,21.252105,283.4443446,5,1,6,74.68,309.100108,2.845,0,0.078947368,428,0
10320489,c1cnc(nc1)NC(=O)C2C3C=CC(C2C(=O)O)O3,Inactive,6,-6.7582,6,19.157277,220.4713333,7,2,4,101.41,261.0749558,-0.983,0,0.133333333,303,0
10320490,c1ccnc(c1)CNC(=O)C2C3C=CC(C2C(=O)O)O3,Inactive,3,3.01332,6,21.116898,244.0665424,6,2,5,88.52,274.0953569,-0.437,0,0.147058824,355,0
10320491,C1=CC2C(C(C1O2)C(=O)NCc3ccncc3)C(=O)O,Inactive,11,-11.0474,6,21.116898,244.0665424,6,2,5,88.52,274.0953569,-0.526,0,0.147058824,355,0
10320492,C1CC2C(C(C1O2)C(=O)NCc3cnccc3)C(=O)O,Active,25,-25.3027,6,23.303312,246.7030011,6,2,5,88.52,276.111007,-0.542,0,0.194444444,355,0
10320493,C1CC2C(C(C1O2)C(=O)Nc3cccc4c3nccc4)C(=O)O,Inactive,5,-5.213,10,23.303312,270.0615789,6,2,4,88.52,312.111007,0.669,0,0.153846154,417,0
10320494,c1ccc(cc1)N(c2ccccc2)C(=Nc3cccc4ccccc43)Cl,Inactive,1,1.5398,22,22.304519,318.9053541,2,0,5,15.6,356.1080262,6.987,0,0,508,0
10320495,CCC(CN(C)C)C(=O)c1ccco1,Inactive,5,5.17431,5,23.438519,196.2236684,2,0,8,33.45,195.1259288,1.144,0,0.193548387,154,0
10320496,CCC(=O)Nc1ncnc2c1n(cn2)C(=O)CC,Inactive,12,12.5574,9,22.727691,209.0448744,6,1,5,89.77,247.1069247,-0.389,0,0.129032258,254,0
10320497,C1C(CC12CC(C2)C(=O)O)C(=O)O,Inactive,11,-11.7858,0,15.034484,169.3953923,4,2,4,74.6,184.0735589,0.457,0,0.28,166,0
10320498,COc1ccc(cc1)C=NNC(=O)O,Inactive,2,-2.2226,6,14.46607,176.1457686,4,2,5,70.92,194.0691422,2.042,0,0.041666667,208,0
10320500,c1ccc2c(c1)c(ccc2S(=O)(=O)O)N=Nc3c(c4c(cc3)c(ccc4)S(=O)(=O)O)O,Inactive,14,14.915,20,29.576898,352.9924261,8,3,7,170.45,458.0242428,3.454,0,0,752,0
10320501,CC(C)Cn1cnc2c1nc(nc2SCc3c(cc(cc3)Cl)Cl)N,Active,20,20.1143,15,26.984519,300.9825863,4,1,10,94.92,381.0581719,4.565,0,0.12195122,508,0
10320502,c1ccc(cc1)C(CC(=O)O)N=C(N)N,Inactive,10,10.3569,6,15.169691,195.6482868,5,3,7,101.7,207.1007767,0.271,0,0.071428571,166,0
10320503,c1ccc(cc1)CC2(C(=O)NC(=O)N2)c3cnccc3,Inactive,12,-12.5424,12,18.767691,238.6059164,5,2,3,71.09,267.1007767,1.393,0,0.060606061,302,0
10320504,COc1ccc(cc1)NCc2c(ccc3ccccc32)O,Inactive,7,-7.41524,16,21.160519,257.6003499,1,2,6,41.49,279.1259288,4.153,0,0.052631579,427,0
10320505,c1cc(c(cc1Cl)Cc2cc(cc(c2O)Cc3c(ccc(c3)Cl)O)Cl)O,Active,20,20.3198,18,17.658105,332.9825302,0,3,10,60.69,408.0086774,6.18,0,0.048780488,518,0
10320507,C1c2c(ccc(c2)OC(=O)c3ccccc3)OCN1Cc4ccccc4,Inactive,13,13.0442,18,27.540933,317.945139,2,0,5,38.77,345.1364935,4.827,0,0.066666667,657,0
10320508,C1CCC(CC1)N(Cc2c(ccc3ccccc32)O)Cc4c(ccc5ccccc54)O,Inactive,11,11.5129,20,33.683003,389.6743613,1,2,7,43.7,411.2198292,7.031,0,0.133333333,651,0
10320509,CC(=O)OC1=CC2=CCC3C4CCC(=O)C4(CC(=O)C3(C2(CC1)C)S)C,Inactive,3,-3.77926,0,35.493382,362.8339384,4,0,6,99.24,374.1551803,1.111,0,0.269230769,504,0
10320512,c1ccc2c(c1)ccc(c2CN=Cc3c(ccc4ccccc43)O)O,Inactive,2,2.55483,20,19.904519,295.6184536,1,2,5,52.82,327.1259288,5.01,0,0.023809524,536,0
10320513,Cc1cc(c(c(c1)Cc2c(c(ccc2)Cc3cc(cc(c3O)C)C)O)O)C,Inactive,7,7.83345,18,28.423382,356.5332654,0,3,11,60.69,362.1881947,5.64,0,0.113207547,549,0
10320514,CC(C)(C)c1cc(c(c(c1)Br)O)CN(Cc2c(c(cc(c2)C(C)(C)C)Br)O)C3CCCCC3,Inactive,15,15.7423,12,47.195073,485.3003515,1,2,17,43.7,579.1347537,9.729,0,0.222222222,659,0
10320516,B1(OCC(O1)C2C3C(COB(O3)c4ccccc4)OB(O2)c5ccccc5)c6ccccc6,Inactive,2,2.69231,18,48.069761,453.4692575,6,0,4,55.38,440.1773797,5.353,0,0.107142857,805,0
10320517,c1cc(ccc1Cc2ccc(cc2)[As](=O)(O)O)[As](=O)(O)O,Inactive,1,-1.48094,12,37.620898,267.6541048,6,4,8,115.06,415.9222312,3.436,0,0.028571429,410,0
10320518,c1nc2c([nH]1)c(ncn2)SCCn3cnc4c(c3=S)[nH]cn4,Inactive,0,-0.818901,18,24.25207,237.8828996,5,2,4,158.35,330.0469843,1.797,0,0.0625,452,0
10320519,c1ccc(cc1)CSc2nccc(n2)Nc3c(ccc(c3)Cl)Cl,Inactive,4,-4.71802,18,20.631691,291.0121332,3,1,7,63.11,361.0207238,5.189,0,0.027777778,505,0
10320520,c1cc(ccc1CSc2nccc(=O)[nH]2)Cl,Inactive,3,-3.25527,12,15.476863,211.8844589,1,1,4,71.05,252.0124116,2.673,0,0.04,265,0
10320521,C1CCC(CC1)N2Cc3c(c4c(c(c3OC2)O)OCN(C4)C5CCCCC5)C(=O)O,Inactive,1,-1.92338,6,43.732624,389.0806307,4,2,5,82.47,416.2311221,3.805,0,0.258064516,700,0
10320522,CC(C)(C)c1c2CN(COc2c(c3c1OCN(C3)Cc4ccccc4)C(C)(C)C)Cc5ccccc5,Active,23,23.8396,18,51.52028,483.3915187,2,0,12,24.94,484.3089785,7.84,0,0.184210526,966,0
10320523,CC(C)(C)c1cc(c(c(c1)CN(C)C)O)CN(C)C,Inactive,6,6.58002,6,34.569796,284.910125,2,1,13,26.71,264.2201635,2.935,0,0.212765957,233,0
10320524,C1CN=C(N1)SCC(=O)O,Inactive,1,-1.35834,0,13.963656,135.4900036,4,2,4,86.99,160.0306485,-0.397,0,0.166666667,97,0
10320525,CC12CCC(CC1=CCC3C2CCC4(C3CCC4(C(=O)CCN(C)C)O)C)O,Inactive,2,2.46009,0,45.573073,406.3287778,4,2,10,60.77,389.2929941,2.725,0,0.313432836,622,0
10320526,CC(C)(C)c1cc(c(cc1)O)C[N+](C)(C)C,Inactive,5,-5.15612,6,28.876968,240.6396249,0,1,10,20.23,222.1857894,2.993,1,0.2,178,0
10320527,c1c(cc(c(c1Cc2c(c(cc(c2)Cl)C(=O)O)O)O)C(=O)O)Cl,Inactive,17,17.0938,12,13.68807,283.5551368,4,4,10,115.06,355.9854434,4.297,0,0.03030303,376,0
10320529,CC(C)(C)c1cc(c(cc1)O)CN(Cc2c(ccc(c2)C(C)(C)C)O)c3ccccc3,Inactive,1,1.45958,18,40.242245,427.9237374,1,2,15,43.7,417.2667794,8.473,0,0.151515152,617,0
10320530,c1ccc(cc1)COCc2c(nns2)C(=O)O,Inactive,7,7.88476,11,17.40607,203.3538446,5,1,6,100.55,250.0412132,1.393,0,0.074074074,287,0
10320531,CC(C)(C)c1cc(c(cc1)O)CN(Cc2c(ccc3ccccc32)O)C4CCCCC4,Inactive,14,14.256,16,40.242245,418.2037374,1,2,11,43.7,417.2667794,7.582,0,0.181818182,634,0
10320532,C1CCC(CC1)N(Cc2cc(cc(c2O)Br)Br)Cc3cc(cc(c3O)Br)Br,Inactive,7,-7.44161,12,30.097347,385.4997124,1,2,11,43.7,622.8305773,7.691,0,0.166666667,463,0
10320533,C1CCC(CC1)N(Cc2cc(c(c(c2)Br)O)Br)Cc3cc(c(c(c3)Br)O)Br,Inactive,4,-4.09187,12,30.097347,385.4997124,1,2,11,43.7,622.8305773,7.691,0,0.166666667,529,0
10320534,C1CCC(CC1)N(Cc2cc(c(c(c2)Cl)O)Cl)Cc3cc(c(c(c3)Cl)O)Cl,Inactive,1,1.48805,12,26.617347,369.2095076,1,2,11,43.7,447.0326396,6.987,0,0.166666667,529,0
10320535,CC(C)(C)c1cc(c(c(c1)Br)O)CN(C)Cc2c(c(cc(c2)C(C)(C)C)Br)O,Inactive,5,5.11407,12,38.449417,411.1768871,1,2,17,43.7,511.0721534,7.901,0,0.186440678,557,0
10320536,CC1=C[N+](=O)c2ccccc2N1[O-],Inactive,5,-5.00034,6,11.981656,154.9990832,0,0,2,46.38,176.0585775,0.923,0,0.047619048,126,0
10320537,c1cc(ccc1N=Nc2cc(c(cc2)O)C(=O)O)[N+](=O)[O-],Inactive,10,10.3286,12,13.372863,240.1046273,4,2,7,125.39,287.0542204,3.67,0,0,414,0
10320538,CCOC(=O)C(Cc1nc2ccccc2nc1)O,Inactive,19,19.3978,10,20.818898,219.4367897,5,1,7,72.31,246.1004423,0.627,0,0.125,316,0
10320539,CC(=O)NC(Cc1c[nH]c2ccccc21)C(=O)O,Inactive,2,2.71787,9,18.540898,219.4367897,4,3,6,82.19,246.1004423,1.171,0,0.09375,265,0
10320541,CCCNc1ncnc2c1cn[nH]2,Inactive,16,16.9889,9,15.985277,144.8493845,4,2,4,66.49,177.1014454,1.738,0,0.125,158,0
10320542,C1CN(C(=N1)Cc2ccccc2)CCc3ccccc3,Inactive,11,11.4328,12,25.16414,264.5531154,2,0,5,15.6,264.1626486,4.05,0,0.125,401,0
10320543,CC1=NCC[N+]1(CCc2ccccc2)Cc3ccccc3,Inactive,13,13.5513,12,29.103761,283.1673294,1,0,6,12.36,279.1861237,3.318,1,0.136363636,383,0
10320544,C1CN2CCN1CNC(=S)C(=S)NCN3CCN(CC3)CNC(=S)C(=S)NC2,Inactive,17,17.9081,0,45.729796,399.6871797,8,4,0,189.44,460.1319769,-1.044,0,0.214285714,620,0
10320545,c1ccc2c(c1)-c3c(C2=O)cccc3NC(=O)C=CC(=O)O,Inactive,8,-8.92823,12,15.559277,263.5119012,5,2,4,83.47,293.0688078,2.412,0,0,406,0
10320546,C1c2c(cc(cc2)NC(=O)C=CC(=O)O)-c3ccccc31,Inactive,10,-10.3893,12,16.787691,257.3581332,4,2,4,66.4,279.0895433,2.824,0,0.029411765,420,0
10320547,c1ccc(c(c1)CSc2nc(nc(c2)C(=O)O)N)Cl,Inactive,7,-7.45111,12,16.57007,235.4309718,5,2,7,114.4,295.0182252,0.076,0,0.034482759,316,0
10320548,c1c([nH]c(=O)nc1N)C(=O)O,Inactive,6,-6.22721,6,8.702035,131.4950491,4,3,3,109.07,155.033091,-2.205,0,0,91,0
10320549,CC(C)(C)c1c(ccc(c1)O)O,Inactive,17,17.8762,6,15.304898,167.9309236,0,2,6,40.46,166.0993797,2.816,0,0.153846154,98,0
10320550,c1ccc(c(c1)C(Sc2nc3ccccc3s2)Sc4nc5ccccc5s4)O,Inactive,6,-6.15514,24,27.064898,331.30864,2,1,6,153.09,437.9988971,4.888,0,0.023809524,596,0
10320551,c1ccnc(c1)CC(C(=O)O)O,Inactive,16,16.6019,6,12.116863,150.4894825,4,2,5,70.42,167.0582431,-0.309,0,0.095238095,131,0
10320552,c1ccc(cc1)C(CO)S(=O)(=O)O,Inactive,13,13.1555,12,32.629726,312.7706522,7,3,8,145.73,374.0493949,0.377,0,0.071428571,123,0
10320553,c1ccc(cc1)C(C(c2ccccc2)S(=O)(=O)O)O,Inactive,2,-2.54847,12,21.780898,242.0385047,4,2,6,82.98,278.0612799,1.582,0,0.060606061,273,0
10320554,COc1ccc(c2ccccc21)Cc3ccccc3C(=O)O,Inactive,3,-3.185,16,20.365312,270.0533423,2,1,6,46.53,292.1099444,4.784,0,0.052631579,372,0
10320555,CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(c4c1cccc4O)O)O)O)C(=O)NCN5CCCC5)N(C)C)O,Inactive,5,5.47218,6,43.569831,485.0861747,10,6,12,170.87,527.226765,1.273,0,0.197183099,931,0
10320556,Cc1cc(nc2c1c(nc(n2)N)SCc3c(cc(cc3)Cl)Cl)C,Inactive,17,17.2099,16,21.724898,287.3493674,4,1,8,89.99,364.0316228,4.226,0,0.081081081,457,0
10320557,Cc1c(nc2c(c1)c(=O)[nH]c(n2)N)C,Inactive,6,-6.54181,10,14.53007,168.202377,3,2,3,84.66,190.0854609,0.541,0,0.083333333,156,0
10320560,C1CCC(C1)(C(=O)O)Nc2ccc(cc2)Cl,Inactive,5,5.51193,6,17.342898,213.7378034,3,2,5,49.33,239.0713064,2.684,0,0.166666667,216,0
10320562,CC(CNS(=O)(=O)c1ccccc1)(c2ccccc2)O,Inactive,5,-5.67041,12,25.720519,261.5410228,4,2,7,74.78,291.0929144,2.085,0,0.081081081,356,0
10320563,CC(=CCc1c(c2c(c3c1OC(C=C3)(C)C)occ(c2=O)-c4cc(c(cc4)O)O)O)C,Inactive,6,6.29145,16,31.026968,396.1070127,0,3,10,100.13,420.1572885,6.001,0,0.109090909,674,0
10320565,CC(CC(=O)O)(CC(=O)O)c1ccccc1,Inactive,0,-0.257496,6,17.220898,214.8304288,4,2,8,74.6,222.0892089,1.44,0,0.133333333,175,0
10320566,CC12CCC(=O)C=C1CC(C3C2CCC4(C3CCC4(C)O)C)O,Inactive,7,7.2676,0,33.75421,326.1480791,3,2,5,57.53,318.2194948,2.178,0,0.320754717,379,0
10320567,C(=O)(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)O,Inactive,1,1.7892,0,13.726414,190.7608267,4,2,15,74.6,289.9825343,1.702,0,0.2,180,0
10320568,C1CN=C(N1)SCCC(=O)O,Inactive,10,10.0161,0,16.15007,152.7859882,4,2,5,86.99,174.0462986,-0.039,0,0.19047619,125,0
10320569,c1cc(ccc1C(=O)CCC(=O)O)Cl,Inactive,17,17.5549,6,12.174863,186.6593006,3,1,6,54.37,212.0240218,1.891,0,0.086956522,189,0
10320570,CCCn1cnc2c1nc(nc2SCC(=O)O)N,Inactive,4,4.79112,9,22.729691,212.8943726,6,2,8,132.22,267.0789957,0.696,0,0.129032258,272,0
10320571,CSC(CC(=O)O)C(=O)O,Inactive,17,-17.9803,0,12.941656,143.4333953,4,2,7,99.9,164.0143297,-0.162,0,0.166666667,72,0
10320572,c1cc-2c(cc1[N+](=O)[O-])C(=O)c3ccc4c5ccc6c7c(ccc(c57)c8c4c3c2cc8)-c9c(C6=O)cc(cc9)[N+](=O)[O-],Inactive,12,12.2204,32,19.732898,431.1175143,2,0,4,120.42,546.0851862,9.14,0,0,1360,0
10320573,CC1C(C(C(C(O1)Oc2cccc3c2c4c5c6c(ccc(c6c(=O)o4)C)oc(=O)c5c3O)OC7C(C(C(C(O7)C)O)OC)O)O)O,Inactive,11,-11.3384,20,50.310624,539.5313426,8,5,14,207.72,640.1792057,2.985,0,0.179487179,1298,0
10320574,C(C=CCC(=O)N)C(=O)N,Inactive,1,1.92055,0,11.52807,143.9969642,4,2,4,86.18,142.0742276,-1.588,0,0.1,100,0
10320577,CC(CSC(=N)N)C(=O)N,Inactive,3,-3.54923,0,13.943277,150.0529958,4,3,6,118.26,161.062283,-0.529,0,0.142857143,85,0
10320578,C1CN(CCN1S(=O)(=O)c2ccc(cc2)Br)S(=O)(=O)c3ccc(cc3)Br,Inactive,11,11.5428,12,36.983312,343.3437977,6,0,6,91.52,521.8918232,3.396,0,0.095238095,622,0
10320580,C(CC(=O)O)CN=C(N)N,Inactive,12,12.1086,0,12.983277,140.3341985,5,3,7,101.7,145.0851266,-0.946,0,0.142857143,100,0
10320583,CC(C)C(C(=O)O)Nc1ncnc2c1[nH]cn2,Inactive,2,2.8006,9,20.449691,194.3853485,6,3,7,103.79,235.1069247,-1.477,0,0.133333333,208,0
10320584,C1CCN(CC1)Cc2c([nH]c(=O)[nH]c2=O)C(=O)O,Inactive,7,-7.68752,6,22.572105,231.7047248,3,3,4,106.26,253.106256,0.14,0,0.181818182,262,0
10320585,C1CCOC(C1)n2cnc3c2ncnc3SCc4ccc(cc4)Cl,Active,24,24.5338,15,29.140519,288.504511,4,0,5,78.13,360.0811598,3.802,0,0.146341463,564,0
10320586,CC(C)Cn1cnc2c1nc(nc2SCc3ccccn3)N,Inactive,2,-2.952,15,28.557726,264.2612264,5,1,8,107.81,314.1313656,2.158,0,0.125,431,0
10320589,C(C(C(C(C(=O)NN)O)O)O)O,Inactive,12,-12.5929,0,12.756484,158.344577,7,6,9,136.04,180.0746215,-4.275,0,0.166666667,114,0
10320590,c1ccc(cc1)P(=O)(O)O,Inactive,2,-2.6961,12,23.082898,219.527757,4,3,4,93.36,251.0711299,1.406,0,0,78,0
10320591,c1ccc(cc1)P(=O)(O)OP(=O)(c2ccccc2)O,Inactive,3,-3.17958,18,38.902933,329.5455368,6,3,7,129.47,391.073846,2.625,0,0,304,0
10320592,c1cnccc1C(=O)NNC(=O)c2ccncc2,Inactive,2,2.90653,12,15.48807,210.0711814,6,2,3,83.98,242.0803756,0.518,0,0,326,0
10320594,C[N+](C)(C)c1ncnc2c1ncn2C3CCCCO3,Active,24,-24.9005,9,32.36014,229.081305,4,0,5,52.83,262.1667853,1.048,1,0.205128205,288,0
10320595,CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=CCOC5=O)O)C)OC6C(C(C(C(O6)CO)O)O)O,Inactive,1,1.65385,0,54.807108,509.8403835,9,5,11,145.91,536.298533,2.907,0,0.317073171,1112,0
10320596,CN(CC(=C)Br)CC(=C)Br,Active,27,-27.2176,0,16.585277,173.9194318,1,0,7,3.24,266.9258236,2.139,0,0.142857143,83,0
10320597,CC(=O)OC(C)(C)N=Nc1ccc(cc1)Br,Inactive,13,-13.8652,6,19.695691,221.2311302,4,0,8,51.02,284.0160398,4.01,0,0.137931034,244,0
10320598,c1ccc(c(c1)C(=O)O)SCC(=O)O,Inactive,2,-2.76952,6,12.941656,181.451499,4,2,6,99.9,212.0143297,1.496,0,0.045454545,157,0
10320599,CC1(OCCO1)CCC(=O)OC2CCCCC2,Inactive,7,-7.916,0,30.756554,241.2157895,4,0,6,44.76,242.1518092,2.258,0,0.307692308,285,0
10320600,CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)CC4)C)O)C)(C(=O)C)O,Inactive,5,-5.0059,0,36.898624,366.8938164,4,2,7,74.6,360.2300595,1.665,0,0.310344828,463,0
10320601,c1ccc(cc1)C(=O)OCC(=O)C=[N+]=[N-],Inactive,12,12.6155,6,13.237656,188.1688359,4,0,5,43.37,204.0534921,1.345,0,0.043478261,229,0
10320602,CC(=NNC(=O)c1ccncc1)c2c(c3ccccc3cc2)O,Inactive,2,-2.46899,16,19.336105,274.3209529,4,2,5,74.58,305.1164267,3.783,0,0.026315789,502,0
10320603,C(C(=O)O)SSCC(=O)O,Inactive,9,-9.99522,0,10.755242,144.6464347,4,2,7,125.2,181.9707507,-0.2,0,0.125,100,0
10320604,CN(C)c1ncnc2c1ncn2CCn3cnc4c3ncnc4N(C)C,Inactive,12,-12.4774,18,37.70414,281.1423104,8,0,9,93.68,352.1872406,1.776,0,0.130434783,588,0
10320605,c1nc2c(c(n1)NCCO)ncn2C3C(C(C(O3)CO)O)O,Inactive,2,-2.12834,9,27.100519,245.6279978,9,5,9,145.78,311.1229686,-1.663,0,0.179487179,416,0
10320606,Cc1c(nc2c(c1)c(nc(n2)N)SCc3ccccc3Cl)C,Inactive,7,-7.31079,16,22.398105,272.1382997,4,1,7,89.99,330.0705952,3.393,0,0.081081081,407,0
10320607,c1csc(c1)-c2csc(n2)N,Inactive,0,-0.903449,10,11.779242,131.5811674,2,1,2,95.39,181.9972402,1.103,0,0,112,0
10320610,COc1c(c2c(cc1)c(=O)cc(o2)-c3ccncc3)OC,Active,72,72.0718,16,22.237691,251.488834,1,0,5,61.56,283.0844579,3.196,0,0.058823529,347,0
10320611,c1[n+]([nH]oc1=O)CC[n+]2cc(=O)o[nH]2,Inactive,9,-9.79468,10,14.493656,158.8580206,0,2,3,99.76,200.0545547,0.168,2,0.090909091,210,0
10320612,c1[n+]([nH]oc1=O)CCCC[n+]2cc(=O)o[nH]2,Inactive,2,-2.63549,10,18.866484,193.4499898,0,2,5,99.76,228.0858549,0.884,2,0.142857143,294,0
10320613,CC(=O)C(C(c1ccccc1)N2CCOCC2)N3CCOCC3,Inactive,3,-3.85187,6,37.173382,309.7331716,5,0,6,42.01,318.1943427,0.679,0,0.224489796,350,0
10320614,CCOC(=O)C(C)(C)C(C(C)C)O,Inactive,16,16.8672,0,24.73814,205.2505264,3,1,11,46.53,188.1412445,1.394,0,0.272727273,125,0
10320615,c1cc(c(cc1Cl)CC(=O)O)O,Inactive,4,-4.50433,6,9.030449,154.7037901,2,2,5,57.53,186.0083718,1.665,0,0.052631579,112,0
10320616,CN1CCN(CC1)CCCBr,Active,25,25.2533,0,23.834519,175.8450164,2,0,5,6.48,220.0575106,1.167,0,0.285714286,129,0
10320618,c1ccc(cc1)CSc2ncnc3c2ncn3CCO,Inactive,7,-7.50332,15,23.524898,233.761948,4,1,6,89.13,286.0888321,1.623,0,0.088235294,391,0
10320619,CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccccc3,Active,40,40.5701,12,39.495003,490.5147265,9,4,13,155.45,509.1923909,3.895,1,0.060606061,479,0
10320621,c1cc(c(cc1Cl)Sc2c(ccc(c2)Cl)O)O,Active,36,36.8091,12,11.865656,220.2882176,0,2,6,65.76,285.9622059,4.649,0,0,230,0
10320622,c1ccc(cc1)C(=O)c2ccccc2-c3ccccc3C(=O)O,Inactive,8,8.64827,18,17.220898,282.0764095,3,1,5,54.37,302.0942943,5.131,0,0,387,0
10320623,c1ccc2c(c1)NC(C(=O)S2)(CC(=O)O)CC(=O)O,Inactive,18,-18.2327,6,17.839277,238.1335224,6,3,6,129,281.0357935,1.419,0,0.1,246,0
10320624,c1ccc(cc1)C(=O)CCCc2ccccn2,Inactive,4,-4.37808,12,18.676105,222.8150867,2,0,5,29.96,225.1153641,2.792,0,0.09375,311,0
10320625,C(C(=O)N)N=[N+]=[N-],Inactive,3,3.6356,0,5.330828,88.01631938,4,1,2,55.45,100.0385107,-1.354,0,0.090909091,47,0
10320626,CN(C)CCC=C1c2ccccc2Sc3c1cc(cc3)Cl,Active,66,66.1661,12,24.357726,287.276447,1,0,6,28.54,315.0848483,5.186,0,0.102564103,332,0
10320627,Cc1c(c2ccccc2cc1)CSc3nc(nc4c3ncn4CC(C)C)N,Inactive,13,13.9,19,32.703761,328.5109978,4,1,9,94.92,377.1674167,5.024,0,0.12,600,0
10320628,C1CCN(CC1)C2CCC(CC2)Nc3c4ccc(cc4ncc3)Cl,Active,53,53.3667,10,32.803382,318.2693713,3,1,4,28.16,343.1815255,4.406,0,0.22,575,0
10320630,OP(=O)(O)OP(=O)(O)O,Inactive,5,-5.70709,0,23.164828,109.7425524,7,4,6,143.91,177.9432257,-3.476,0,0,52,0
10320631,C1CC(SC1)n2cnc3c2ncnc3SCc4cc(ccc4)F,Inactive,12,12.5001,15,28.101105,271.7838148,3,0,5,94.2,346.0722167,3.649,0,0.131578947,482,0
10320632,c1cc(ccc1SC(C(=O)O)Sc2ccc(cc2)Cl)Cl,Inactive,7,-7.17026,12,17.29007,270.7527522,2,1,8,87.9,343.9499269,5.126,0,0.033333333,373,0
10320634,c1ccc2c(c1)[nH]c(n2)CNc3ccc(cc3)S(=O)(=O)N,Inactive,1,1.68603,15,23.760898,242.5521747,5,3,5,109.25,302.0837467,1.142,0,0.028571429,437,0
10320635,C1CCC(CC1)(CC(=O)OC2CCCC2)O,Inactive,2,-2.11441,0,26.924554,232.4255628,3,1,5,46.53,226.1568946,2.872,0,0.315789474,241,0
10320636,c1cc-2c(cc1NC(=O)C=CC(=O)O)C(=O)c3c2ccc(c3)F,Inactive,8,-8.22561,12,15.66907,269.5794601,5,2,5,83.47,311.059386,2.573,0,0,487,0
10320637,CCC1C(COC1=O)Cc2cncn2C,Inactive,0,-0.794894,5,23.665312,194.8639699,3,0,5,44.12,208.1211778,1.077,0,0.225806452,181,0
10320638,Cc1cc(c(c(c1)C(C)(C)C)O)Cc2cc(c(cc2C)C)Cc3c(c(cc(c3)C)C(C)(C)C)O,Inactive,0,-0.825289,18,45.914694,486.1109157,0,2,18,40.46,458.3184806,9.68,0,0.184210526,792,0
10320639,CN(C)S(=O)(=O)c1nc2c(c(n1)Cl)[nH]cn2,Inactive,2,-2.42713,9,22.241656,178.8539451,6,1,5,100.22,261.0087232,-0.36,0,0.083333333,186,0
10320640,CC(C(=O)O)N=C(N)N,Inactive,1,1.4673,0,10.796863,123.0382138,5,3,6,101.7,131.0694765,-3.34,0,0.111111111,63,0
10320641,c1nc2c([nH]1)c(ncn2)[N+](CCO)(CCO)[O-],Inactive,13,13.0219,9,21.109691,188.5160493,5,3,8,117.98,239.1018393,-1.583,0,0.133333333,200,0
10320642,C(C(C(=O)NN)O)(C(=O)NN)O,Inactive,4,-4.80317,0,10.20807,151.6154274,8,6,7,150.7,178.0702048,-4.654,0,0.090909091,114,0
10320643,c1ccc2cc(ccc2c1)NCNc3cc4ccccc4cc3,Inactive,10,10.712,20,20.997726,274.3752344,2,2,4,24.06,298.1469986,5.795,0,0.024390244,570,0
10320645,c1ccc(cc1)NC(=O)C2C3C=CC(C2C(=O)O)O3,Inactive,12,-12.4449,6,18.703691,233.0697822,5,2,4,75.63,259.0844579,0.582,0,0.125,303,0
10320646,CCCCNN,Inactive,5,-5.63063,0,15.900898,172.770335,6,4,8,112.65,178.0953569,-0.128,0,0.153846154,38,0
10320647,C1COCCN1C2c3ccccc3-c4nc5ccccc5cc24,Inactive,9,-9.86474,16,24.893726,269.6859352,3,0,1,25.36,302.1419132,3.058,0,0.12195122,399,0
10320648,c1cc2c(ccnc2cc1Cl)NCCNc3c4ccc(cc4ncc3)Cl,Inactive,0,0.443595,20,22.291312,309.4949058,4,2,7,49.84,382.0752019,4.576,0,0.047619048,676,0
10320649,CC1(C(CCCC1CC(=O)O)CC(=O)O)C,Inactive,0,0.0589837,0,23.78014,233.6398049,4,2,8,74.6,228.1361591,2.934,0,0.277777778,188,0
10320650,Cc1c(cc(c(c1Cc2c(c(cc(c2C)Cl)C(C)(C)C)O)O)C(C)(C)C)Cl,Inactive,0,0.222709,12,33.63621,392.0350244,0,2,16,40.46,408.1622856,7.873,0,0.192982456,444,0
10320652,CC(Cc1c(cc(cc1)Cl)Cl)NO,Inactive,6,6.56839,12,27.426933,326.6058284,3,3,10,95.01,391.0411844,4.395,0,0.093023256,153,0
10320653,Cc1cc(=O)oc2cc3c(C[N+](CO3)(C)CCc4cc(c(cc4)OC)OC)cc12,Inactive,10,10.9793,16,39.685382,370.3127237,0,0,9,57.9,396.1810979,3.919,1,0.145454545,766,0
10320654,CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)N5Cc6c(ccc(c6)OC)OC5,Active,51,51.2901,6,55.006315,471.8553095,2,1,8,41.93,467.3399443,8.435,0,0.303797468,976,0
10320655,CC(=C)CN(CC#N)CC(=C)C,Inactive,3,-3.16549,0,20.131312,192.9639906,2,0,7,27.03,164.1313485,0.488,0,0.178571429,103,0
10320656,C1CC2CC(CC1N2CCCN3c4ccccc4Sc5c3cc(cc5)Cl)O,Active,89,89.8379,12,47.025417,442.1990458,6,2,9,114.76,510.1413772,4.858,0,0.1875,602,0
10320657,C1c2nc3ccccc3n2C=[N+]1c4ccc(cc4)C(=O)O,Inactive,6,6.37334,15,19.356484,231.327213,3,1,3,58.13,278.0929516,2.838,1,0.03030303,433,0
10320658,C1CCC(C1)n2cnc3c2nc(nc3SCc4ccccn4)N,Inactive,7,7.02777,15,28.557726,269.2007523,5,1,5,107.81,326.1313656,2.339,0,0.146341463,476,0
10320660,c1ccc2c(c1)ccc(c2Cc3c(ccc4ccccc43)O)O,Inactive,8,8.80394,20,17.491312,269.9621674,0,2,4,40.46,300.1150298,5.497,0,0.025641026,406,0
10320661,c1ccc(cc1)CSCCC(=O)O,Inactive,0,-0.0926966,6,16.356484,183.8034889,2,1,6,62.6,196.0558006,2.231,0,0.12,184,0
10320662,C1CCc2c(C1)nc(nn2)CCCCc3nc4c(CCCC4)nn3,Inactive,13,13.0856,12,31.516968,298.8201562,6,0,5,77.34,324.2062448,0.186,0,0.25,638,0
10320664,c1ccc2cc3c(cc2c1)[nH]c(n3)CNc4ccc(cc4)C(=O)O,Inactive,2,-2.15438,19,19.996105,268.3604788,4,3,5,78.01,317.1164267,3.564,0,0.025641026,588,0
10320665,CC1C(N1CC(Cn2ccnc2[N+](=O)[O-])O)C,Inactive,8,8.14475,5,24.027312,208.3517324,3,1,9,84.2,240.1222404,0.221,0,0.212121212,257,0
10320668,Cc1cn(c(=O)[nH]c1=O)C2CC(C(O2)CO)N=[N+]=[N-],Inactive,9,9.11897,6,21.343691,233.7658019,4,2,5,96.68,267.0967539,-0.12,0,0.1875,297,0
10320669,CCCOC(=O)C1C2CCC(C1C(=O)O)O2,Inactive,8,8.65713,0,23.239312,212.7775883,5,1,7,72.83,228.0997736,0.312,0,0.28125,214,0
10320670,C1CC[N+](CC1)(CC[N+]2(CCCCC2)[O-])[O-],Inactive,1,1.17491,0,30.792968,230.9693306,0,0,5,46.12,228.183778,0.282,0,0.3,238,0
10320671,CN1C2CCC1CC(C2)OC(=O)C(c3ccccc3)O,Inactive,16,-16.55,6,27.811347,264.1444421,4,1,6,49.77,275.1521435,1.755,0,0.219512195,376,0
10320674,CN1C2CC(C1C3Cc4c(C(N3C2C#N)CO)c(ccc4)OC)C(=O)O,Active,24,-24.4913,6,32.637761,329.186767,6,2,7,97.03,357.1688562,-0.164,0,0.224489796,424,0
10320675,c1c(cnn1C(=N)N)C=NN=C(N)N,Active,47,47.2806,5,13.765277,187.6352224,7,4,6,144.45,230.07952,0.686,0,0,194,0
10320676,Cc1nn(cc1C(=NNC2=NCCN2)C)C3=NCCN3,Active,48,48.8016,5,28.660933,270.7707639,7,3,6,90.99,354.0916047,2.02,0,0.15,378,0
10320677,CCC1(c2c(COC1=O)c(=O)n3Cc4c(-c3c2)nc5ccc(c(c5c4)CN(C)C)O)O,Active,21,21.4052,16,35.768968,399.7626239,5,2,8,104.89,457.1404485,2.765,0,0.142857143,685,0
10320678,c1cc(ccc1C(=O)c2c(cc(cc2Cl)Cn3c(c(nn3)C(=O)N)N)Cl)Cl,Inactive,17,17.2667,17,16.954484,324.651692,6,2,9,116.89,423.0056577,4.094,0,0.025641026,646,0
10320681,CC(C)(CCc1nc2ccccc2[nH]1)C(=O)O,Inactive,6,6.2,9,20.429312,213.2830217,3,2,7,65.98,232.1211778,1.775,0,0.151515152,257,0
10320683,c1cc(c(c(c1)F)C(Nc2nncs2)Nc3nncs3)F,Inactive,2,-2.76088,16,19.671656,225.7214296,6,2,7,132.1,326.0219927,4.716,0,0.034482759,297,0
10320684,c1cc2c(cc1N)c(c[nH]2)CCC(=O)O,Inactive,1,1.56158,9,14.076484,178.6910525,3,3,5,79.11,204.0898776,0.909,0,0.074074074,197,0
10320685,C1(C(C2C(C(C1O2)Br)Br)C(=O)O)C(=O)O,Inactive,2,-2.81972,0,15.157656,199.4568724,5,2,6,83.83,341.8738476,0.448,0,0.260869565,152,0
10320686,CCN(CCO)CC1CCCC2C1CCCC2,Inactive,6,-6.4113,0,35.19621,286.8378241,2,1,7,23.47,275.2015923,4.548,0,0.3125,249,0
10320687,C(CO)N(CO)CO,Inactive,1,-1.34848,0,14.005277,115.1078375,4,3,7,63.93,121.0738932,-1.79,0,0.210526316,54,0
10320688,C1C(C=CC1n2cnc3c2nc([nH]c3=O)N)CO,Inactive,1,1.76898,9,19.789691,210.2248744,4,3,4,109.82,247.1069247,0.183,0,0.129032258,277,0
10320689,c1coc(c1)C=C(CC(=O)O)C(=O)O,Inactive,9,-9.17073,5,12.577656,171.7327016,4,2,6,87.74,196.0371734,-0.009,0,0.045454545,156,0
10320690,C=CCNS(=O)(=O)c1ncnc2c1[nH]cn2,Inactive,2,-2.53471,9,21.594863,178.3024033,6,2,4,109.01,239.0476955,0.163,0,0.04,212,0
10320691,C=CC1CN2CCC1CC2C(c3ccnc4ccccc34)O,Inactive,7,-7.76412,10,27.350554,280.9193267,3,1,4,36.36,294.1732133,2.689,0,0.181818182,416,0
10320692,CN1C2CC(CC1C3C2O3)OC(=O)C(CO)c4ccccc4,Inactive,4,4.51592,6,29.727347,277.8741947,5,1,7,62.3,303.1470582,0.786,0,0.23255814,435,0
10320693,C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)c4ccccc4)[O-],Inactive,7,7.82617,6,30.025347,286.6644214,4,1,8,82.12,319.1419728,0.105,0,0.227272727,456,0
10320695,C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)c4ccccc4)C,Inactive,1,1.83818,6,33.666968,296.4884087,4,1,8,59.06,318.1705332,0.595,1,0.234042553,456,0
10320696,C[N+]1(C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3)C,Inactive,0,0.490258,6,33.937382,300.0546407,3,1,8,46.53,304.1912687,1.637,1,0.229166667,414,0
10320697,c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])CC(=O)O,Inactive,15,-15.5834,6,10.029242,182.5840054,2,1,7,123.58,226.0225859,1.233,0,0.045454545,186,0
10320699,CC1CCCN(C1)CC(CN2CCCc3ccccc32)O,Inactive,6,6.88453,6,34.569796,294.7891769,3,1,6,26.71,288.2201635,2.897,0,0.244897959,400,0
10320700,C1CCN(CC1)CC(CN2CCN(CC2)C=O)O,Inactive,4,-4.54499,0,34.228175,256.6256168,5,1,5,47.02,255.194677,-0.696,0,0.279069767,345,0
10320701,c1ccc(cc1)CC(Cc2ccccc2)C(=O)O,Inactive,4,-4.10116,12,18.449312,237.9045378,2,1,6,37.3,240.1150298,3.356,0,0.088235294,289,0
10320702,c1ccc(c(c1)CSc2n[nH]c(=S)c3c2[nH]cn3)Cl,Inactive,16,-16.9288,15,16.318863,234.9998439,2,2,4,114.75,307.995716,3.071,0,0.035714286,330,0
10320703,Cc1ccc(cc1)N(Cc2ccccc2)Cc3ccccc3,Inactive,7,-7.22487,18,24.937347,289.2713916,1,0,6,3.24,287.1673997,6.088,0,0.069767442,372,0
10320704,CCOC(=O)c1c2NC(=O)Cn2c(c1C)C,Inactive,12,12.0003,5,21.776898,201.0177379,4,1,6,60.33,222.1004423,1.454,0,0.166666667,201,0
10320705,c1nc2c(c(n1)N)ncn2CC(C(=O)O)O,Inactive,0,-0.0828985,9,16.076863,168.5836059,7,3,6,127.15,223.0705391,-1.257,0,0.08,210,0
10320707,Cn1c2c(nc1C(=N)SCC(=O)O)n(c(=O)n(c2=O)C)C,Inactive,13,13.1609,9,26.625691,256.0343519,4,2,8,148.27,311.0688249,1.481,0,0.117647059,336,0
10320709,Cn1c2c(c(=O)n(c1=O)C)[nH]c(n2)N=NN3CCN(CC3)CCO,Inactive,0,0.124245,9,33.68014,286.597351,6,2,7,124.11,336.1658365,0.16,0,0.181818182,564,0
10320710,CC(C(=Cc1cc2c(cc1)OCO2)C(=O)O)C(=O)O,Inactive,0,0.848691,6,18.866484,234.7139494,4,2,7,93.06,264.0633881,0.994,0,0.096774194,286,0
10320711,CN(C)Cc1c[nH]c2c1c(=O)[nH]cn2,Inactive,0,0.010863,9,18.696484,170.8388357,2,2,4,64.78,192.101111,0.362,0,0.115384615,158,0
10320712,CC1Oc2c(O1)cc(cc2)C(=O)CC(c3cc4c(cc3)OCO4)C(=O)O,Active,27,-27.6154,12,27.071312,306.3942491,3,1,7,91.29,356.0896029,2.465,0,0.119047619,586,0
10320713,CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C,Inactive,10,-10.8429,0,48.101108,444.299044,1,1,11,20.23,396.339216,9.499,0,0.301369863,696,0
10320715,Cc1cc(c(c(c1)Cc2c(c(cc(c2)C)C(C)(C)C)O)O)Cc3c(c(cc(c3)C)C(C)(C)C)O,Inactive,15,15.5101,18,43.72828,477.6051578,0,3,18,60.69,460.2977451,8.837,0,0.175675676,786,0
10320716,C1CC(=O)N(N=C1c2ccccc2)c3nc4ccccc4s3,Inactive,9,-9.7438,15,20.749691,257.0237656,4,0,2,73.8,307.077933,3.277,0,0.057142857,423,0
10320717,C1C(=Nn2c(nnc2S1)-c3ccc(cc3)Cl)c4ccc(o4)[N+](=O)[O-],Inactive,12,-12.5138,16,17.917656,259.9208533,3,0,5,124.65,361.0036378,4.368,0,0.03125,521,0
10320718,C[N+](C)(CCC[N+](C)(C)N)N,Inactive,2,-2.39714,0,25.370554,176.2518506,2,2,10,52.04,162.1844467,-2.208,2,0.212121212,98,0
10320719,Cn1cnc(c1Sc2nnc(n2C)-c3cnccc3)[N+](=O)[O-],Inactive,11,-11.6016,16,23.481277,238.3140274,4,0,7,129.86,317.0694936,2.888,0,0.060606061,406,0
10320720,CC(=NNC(=O)c1ccncc1)c2ccccc2Cl,Inactive,13,13.4687,12,16.476484,240.0872316,4,1,5,54.35,273.0668897,3.545,0,0.032258065,345,0
10320723,C1CCN(CC1)CCC(=O)N2CCc3c(C2c4cnccc4)[nH]c5ccccc35,Inactive,12,-12.2089,15,37.507796,360.8633941,4,1,4,52.23,388.2263115,2.672,0,0.175438596,668,0
10320725,Cc1c(cccc1Cl)NC(=O)CC2C(=O)Nc3ccccc3S2,Inactive,4,-4.73065,12,22.334105,295.9212173,4,2,5,83.5,346.0542764,2.829,0,0.078947368,469,0
10320726,Cc1[n+](c2c(cc(cc2)OC)[n+](c1C(=NNC(=S)N)C)[O-])[O-],Inactive,7,-7.37069,10,22.690105,268.2996357,3,2,10,145.61,321.0895603,2.905,0,0.081081081,373,0
10320727,CC(CCC(=O)OC)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C,Inactive,3,3.20233,0,48.788694,415.2644609,3,1,10,46.53,390.3133952,8.584,0,0.342857143,667,0
10320728,c1n[nH]c(n1)NC(=O)C=CC(=O)O,Inactive,2,-2.1485,5,11.115242,146.2513352,6,3,4,107.97,182.0439901,-0.226,0,0,164,0
10320729,CC(=O)C(=Cc1ccccc1F)C(=O)c2ccccc2,Inactive,1,-1.94019,12,17.330691,255.9951639,2,0,6,34.14,268.0899579,4.384,0,0.03030303,319,0
10320730,c1ccc2c(c1)c(c[nH]2)C=NNC(=S)N,Inactive,9,9.72121,9,12.73207,181.6807002,3,3,4,98.29,218.0626173,2.406,0,0,222,0
10320731,c1ccc(cc1)-c2ccc(cc2)C=C(C(=O)O)C(=O)O,Inactive,10,10.0609,12,15.034484,250.2120738,4,2,6,74.6,268.0735589,3.962,0,0,359,0
10320732,CN(C)CCCn1c2c(ccc3ccccc32)c4c1c5ccccc5c(=O)o4,Active,122,122.062,21,32.397761,355.2547095,1,0,6,38.38,406.1448057,6.452,0,0.096153846,503,0
10320733,Cc1nc2ccccc2nc1-c3ccc(cc3)N=[N+](c4ccc(cc4)-c5nc6ccccc6nc5C)[O-],Inactive,1,1.15496,32,30.948554,417.8482353,5,0,7,89.99,482.1855093,5.411,0,0.033898305,1361,0
10320736,C1CC(OC1CO)n2cnc3c2nc(n(c3=O)C(=O)c4ccccc4)N,Active,28,-28.6083,15,28.356519,300.4154008,6,2,5,125.26,355.128054,2.066,0,0.11627907,589,0
10320737,c1ccc(cc1)[P+](CC[P+](c2ccccc2)(c3ccccc3)c4ccccc4)(c5ccccc5)c6ccccc6,Inactive,11,11.6853,36,52.129038,521.0998312,0,0,9,0,552.2135743,12.602,2,0.027027027,812,0
10320739,C1CCN(CC1)Cc2c[nH]c3c2c(=O)[nH]cn3,Inactive,1,1.34541,9,35.754589,304.0470142,3,3,2,76.81,317.2215605,1.914,0,0.22,265,0
10320741,C[N+](C)(C)CC(=O)NN=Cc1c(ccc2ccccc21)O,Inactive,4,-4.05699,10,26.12214,272.2130478,3,2,8,61.69,286.1555519,2.471,1,0.097560976,385,0
10320742,C[N+](C)(C)CC(=O)NN=Cc1ccncc1,Inactive,9,-9.76266,6,24.162519,216.4690343,4,1,7,54.35,221.1402362,0.359,1,0.121212121,254,0
10320743,Cn1c2c(nc1NN=Cc3ccccc3C(=O)O)n(c(=O)n(c2=O)C)C,Inactive,7,-7.00157,15,28.285312,303.8361764,5,2,8,123.51,356.123303,3.978,0,0.071428571,540,0
10320744,C1Oc2c(O1)cc(cc2)C(C(=O)c3nc4c(cc(cc4)[N+](=O)[O-])[nH]c3=O)O,Inactive,14,-14.0523,16,21.009277,299.5196431,3,2,6,144.65,369.0596997,1.322,0,0.052631579,637,0
10320745,COc1c2CC(CCc2c(cc1)Br)C(=O)O,Inactive,1,-1.02056,6,18.375691,215.6038211,2,1,5,46.53,284.0048064,2.405,0,0.172413793,189,0
10320746,COc1c(cc2c(c1)c(cnn2)SCc3cc(c(cc3)Cl)Cl)OC,Inactive,10,-10.2295,16,23.576898,300.232285,2,0,9,69.54,380.015304,4.288,0,0.078947368,511,0
10320747,CC(C)(C)C1CCC2(CC1)CCN(CC2)CCCN(C)C,Inactive,11,11.1995,0,45.501866,334.4607696,2,0,10,6.48,294.3034992,5.81,0,0.322033898,430,0
10320748,c1ccc2c(c1)nc(n2Cc3ccc(cc3)O)-c4ccc(cc4)O,Inactive,9,9.1857,21,20.791312,274.6597032,1,2,5,58.28,316.1211778,4.472,0,0.025,476,0
10320749,c1c(cncc1C(=O)O)C(=O)O,Inactive,3,3.70049,6,8.702035,139.3472659,5,2,4,87.49,167.0218576,-1.25E-16,0,0,112,0
10320751,c1ccc2c(c1)c(ccc2Cl)CSC(=N)N,Inactive,1,1.02328,16,18.767691,371.0209334,2,3,11,138.54,490.943173,7.996,0,0.023809524,211,0
10320753,COc1c(c2ccccc2c(c1)N=Nc3cc(ccc3)S(=O)(=O)N)N,Active,70,70.7662,16,25.883312,297.9574379,6,2,7,128.51,356.0943114,2.963,0,0.024390244,482,0
10320754,CC1CCCC=CC2CC(CC2C(C=CC(=O)O1)O)OC(=O)CN(C)C,Active,21,-21.9475,0,41.617417,374.1652927,6,1,8,76.07,365.2202231,2.628,0,0.245614035,550,0
10320757,CC12CCC3=NCCN3C1=CCC4C2CCC5(C4CCC5(C)O)C,Inactive,2,2.25402,0,38.282624,335.5006721,3,1,4,35.83,328.2514636,3.656,0,0.321428571,424,0
10320759,CN1CCc2cc(c(c-3c2C1Cc4cc(c(cc43)OC)O)OC)O,Inactive,4,4.48954,12,28.769347,296.2932466,1,2,7,62.16,327.1470582,2.258,0,0.155555556,368,0
10320761,c1ccc(c(c1)C=C2C(=O)N(C(=O)N2)C=C3C(=O)c4ccccc4OC3=O)O,Inactive,10,10.5481,12,21.506484,326.3476926,6,2,3,113.01,376.0695361,2.405,0,0,658,0
10320762,C1CN(CCN1c2ccccn2)C3=CC(=O)c4c(ccc(c4C3=O)O)O,Active,23,23.1854,12,25.780519,310.3773909,5,2,4,93.97,351.121906,2.689,0,0.093023256,583,0
10320764,Cn1c2ccccc2c3c1C(=O)N(CC3)CCCCN(C)C,Inactive,2,-2.05302,9,35.741382,313.3805462,3,0,8,28.48,335.1764401,3.194,0,0.183673469,442,0
10320765,C[N+](C)(C)N=Cc1cc(c(cc1)O)O,Inactive,7,-7.68433,6,19.038105,221.1212456,1,2,7,52.82,322.0178257,2.786,0,0.1,172,0
10320766,c1cc2c(cc1SSc3cc4c(cc3)nc([nH]4)C(F)(F)F)[nH]c(n2)C(F)(F)F,Inactive,8,-8.4295,18,22.203656,288.5851504,2,2,11,107.96,434.0094576,4.932,0,0.055555556,728,0
10320767,C1c2ccccc2-c3c1cc(cc3)N=Cc4c(cc(cc4)Cl)Cl,Inactive,8,-8.18533,18,16.371691,287.4046252,1,0,4,12.36,337.0425048,6.504,0,0.027777778,525,0
10320768,c1ccc2c(c1)c(c(c(=O)o2)C=Nc3nc(cs3)-c4cc(c(cc4)O)O)O,Inactive,3,-3.44895,21,22.425691,334.2744905,2,3,6,144.39,416.0233702,4.298,0,0,692,0
10320769,c1ccc2c(c1)nc(s2)C(=CNC(=S)c3ccncc3)C#N,Inactive,9,9.8877,15,18.31207,267.5268799,4,1,4,121.93,322.0346883,2.021,0,0,452,0
10320770,C1CN(C(=S)N1)C=C(C#N)C(=O)c2cc3ccccc3cc2,Inactive,8,-8.06365,10,19.609691,277.6437656,4,1,3,88.22,307.077933,3.269,0,0.057142857,412,0
10320771,c1nc2c([nH]1)c(nc(n2)S(=O)(=O)N)S(=O)(=O)O,Inactive,4,4.99748,9,22.378035,173.9306123,9,3,4,185.75,278.9732103,-1.73,0,0,179,0
10320772,c1ccnc(c1)CCc2cnccc2,Inactive,5,5.70933,12,15.758484,175.770125,2,0,3,25.78,184.1000484,1.531,0,0.076923077,212,0
10320777,c1cc(c2c(ccc(c2c1C(=O)O)C(=O)O)C(=O)O)C(=O)O,Inactive,5,-5.21398,10,12.577656,250.7810114,8,4,8,149.2,304.0219172,1.748,0,0,260,0
10320778,C[N+](C)(C)c1nc(nc2c1ncn2C3C(C(C(O3)CO)O)O)N,Inactive,13,13.0814,9,32.793347,266.4487453,8,4,10,139.54,325.1624282,-1.273,1,0.181818182,381,0
10320779,Cc1ccccc1S(=O)(=O)OC2c3ccccc3S(=O)(=O)N2,Inactive,5,-5.82025,12,29.739691,267.978057,6,1,4,106.3,339.0235145,2.257,0,0.057142857,373,0
10320780,CC(CC(=O)O)(CC(=O)O)C(=O)O,Inactive,6,-6.70525,0,13.80607,174.4603352,6,3,9,111.9,190.047738,-1.099,0,0.173913043,108,0
10320783,CC(C)(C1=NCCN1)N=NC(C)(C)C2=NCCN2,Inactive,5,5.62755,0,29.330554,249.466542,6,2,8,73.5,250.1905947,1.144,0,0.25,274,0
10320784,CC(C)(C(=N)N)N=NC(C)(C)C(=N)N,Active,63,63.7386,0,21.190933,228.7630473,6,4,10,124.46,234.1359723,1.546,0,0.176470588,144,0
10320787,c1ccc2c(c1)ccc(c2C=Cc3nc4c(cc3)c(cc(c4O)Br)Br)O,Inactive,10,10.9509,20,18.111691,316.8897069,1,2,6,53.35,468.9313029,6.476,0,0,557,0
10320788,CC(=O)C(=NN=C(N)N)c1ccccc1,Inactive,8,-8.33822,6,22.738898,257.4447511,9,4,8,176.81,302.0684905,-0.003,0,0.029411765,181,0
10320789,CN1CCN(CC1)CC(=O)Nc2cccc3ccccc32,Inactive,8,8.35535,10,28.535347,269.6805764,4,1,4,35.58,283.1684623,1.71,0,0.142857143,427,0
10320790,CCCC(c1cc(c(cc1C)O)C(C)(C)C)c2cc(c(cc2C)O)C(C)(C)C,Inactive,4,4.16683,12,41.541866,413.5008428,0,2,17,40.46,382.2871805,8.825,0,0.212121212,457,0
10320791,c1nc2c(c(n1)N)snc2C3C(C(C(O3)CO)O)O,Inactive,8,-8.94193,9,20.614484,209.7580657,8,4,6,162.85,284.0579259,-1.557,0,0.161290323,288,0
10320792,c1ccc(cc1)C(=NN=C(N)N)c2c(cc(cc2)O)O,Inactive,10,-10.9801,12,15.304898,244.6631507,4,4,7,117.22,270.1116757,3.012,0,0,292,0
10320793,COc1ccc(cc1)-c2csc3c2-n4cccc4C3=O,Active,22,22.6064,16,19.159277,229.160946,1,0,3,59.47,281.0510496,3.394,0,0.032258065,358,0
10320795,CC1(C2CCC1(C(=O)C2)CS(=O)(=O)Nc3ccccc3)C,Inactive,6,-6.82856,6,31.051347,282.6534662,4,1,6,71.62,307.1242145,2.691,0,0.214285714,340,0
10320796,CC12CN(CC1(C3CCC2O3)C)CC[N+](C)(C)C,Inactive,0,-0.461186,0,38.239003,263.0288285,2,0,8,12.47,253.2279885,0.949,1,0.319148936,258,0
10320797,CC1(C2CCC1(CN(C2)CCC[N+](C)(C)C)C)C,Inactive,4,4.55441,0,40.695831,283.8910451,1,0,10,3.24,253.2643741,2.71,1,0.31372549,273,0
10320799,CN(C)c1ccc(cc1)N=Nc2cccc3c2occ3,Inactive,3,3.91993,15,21.614105,236.2116743,3,0,5,41.1,265.1215121,4.392,0,0.057142857,388,0
10320800,c1cc2c(ccc(c2CCc3c(ccc4c3cccn4)[N+](=O)[O-])[N+](=O)[O-])nc1,Inactive,2,2.28492,20,20.456898,308.9607596,2,0,7,112.06,374.1015049,3.936,0,0.047619048,546,0
10320802,COC(=O)c1ccc(cc1)CCc2c(ccc(c2)O)O,Inactive,11,11.8909,12,20.365312,255.4849912,2,2,8,66.76,272.104859,3.281,0,0.083333333,389,0
10320803,CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C,Inactive,5,5.6185,0,44.68628,397.9684763,3,2,9,57.53,376.2977451,8.263,0,0.343283582,603,0
10320804,c1ccc2c(c1)c(=O)c3=c(c2=O)oc4ccccc4c5c3sc(c5C#N)NC(=O)C(F)(F)F,Active,58,58.9598,22,21.837863,368.8375176,3,1,5,128.41,466.0235124,5.736,0,0.023809524,663,0
10320805,CC12CCC3C(C1CCC2N(CCO)CCO)CC=C4C3(CCC(C4)O)C,Inactive,0,-0.272407,0,44.615073,391.6692519,4,3,10,63.93,377.2929941,2.786,0,0.318181818,567,0
10320806,CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(c4c1cccc4O)O)O)O)C(=O)N)N(C)C)O,Inactive,2,2.39517,6,41.279796,470.6980976,12,7,12,244.37,540.1413807,-0.578,0,0.153846154,582,0
10320807,CC(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C)C(=O)O,Inactive,4,-4.67359,0,43.187452,401.4857856,4,1,9,63.6,388.2613596,6.385,0,0.3125,628,0
10320808,C1CN(CCC12SSC3(CCN(CC3)Cc4ccccc4)SS2)Cc5ccccc5,Inactive,1,1.0652,12,41.31621,420.2886607,2,0,4,107.68,474.129183,5.566,0,0.2,964,0
10320809,c1cc2c(cccc2N=C3C=CC(=O)O3)c(c1)N=C4C=CC(=O)O4,Inactive,11,-11.9738,10,19.32007,276.8117287,6,0,2,77.32,318.0640568,2.27,0,0,520,0
10320810,C(CCl)N(CCCl)P(=O)(N)O,Inactive,18,-18.3007,0,36.174968,278.5364279,5,3,10,102.39,319.098319,1.04,0,0.238095238,88,0
10320811,C1CN(c2ccccc2N1S(=O)(=O)c3ccccc3)S(=O)(=O)c4ccccc4,Inactive,4,4.50278,18,36.589726,342.7946634,6,0,4,91.52,414.0707991,4.564,0,0.043478261,594,0
10320813,c1cc(cnc1)CC(=O)O,Inactive,4,-4.2529,6,9.930449,124.4032712,3,1,3,50.19,137.0476785,0.197,0,0.058823529,92,0
10320814,c1ccc(cc1)CN(CCc2ccccn2)O,Inactive,7,-7.8916,12,19.471312,219.152321,1,1,6,36.36,228.1262631,1.59,0,0.090909091,309,0
10320815,c1ccc(cc1)CN(CCc2ccncc2)O,Inactive,10,-10.5502,12,19.471312,219.152321,1,1,6,36.36,228.1262631,1.501,0,0.090909091,309,0
10320816,Cc1cc(nc(n1)SC)Nc2cc(c(cc2)O)CN3CCCCC3,Inactive,14,14.7576,12,33.796968,316.4823453,4,2,8,86.58,344.1670824,3.024,0,0.166666667,516,0
10320817,C1Oc2c(O1)cc(cc2)C=NC3C(C(C(OC3O)CO)O)O,Inactive,14,-14.8491,6,25.652519,264.7133797,6,4,7,120.97,311.1005019,-0.575,0,0.179487179,445,0
10320818,c1cc(cc(c1)C(F)(F)F)Cc2c(c(nc(n2)N)N)-c3cc(ccc3)C(F)(F)F,Inactive,11,11.0168,18,23.842898,324.0750561,4,2,13,77.82,412.1122658,5.185,0,0.069767442,575,0
10320819,C[N+](C)(C)C(Cc1c[nH]c(=S)[nH]1)C(=O)O,Inactive,14,-14.0087,5,23.549312,214.352473,2,3,8,100.97,230.0963228,0.162,1,0.161290323,169,0
10320820,c1cc2c(ccc(c2)NC(=O)Nc3cc4c(cc3)nccc4)nc1,Inactive,9,-9.17567,20,20.222898,267.9305536,5,2,2,66.91,314.1167611,2.688,0,0,585,0
10320821,Cc1cc(c(cc1N)N)Cc2c(cc(c(c2)C)N)N,Inactive,5,-5.76895,12,19.22414,249.6515993,4,4,8,104.08,256.1687966,0.961,0,0.076923077,304,0
10320822,c1ccc2c(c1)ccc(c2O)N=Nc3c4ccc(cc4c(cc3O)S(=O)(=O)O)[N+](=O)[O-],Active,23,23.0588,20,23.263691,342.8437036,5,3,8,171.07,439.0474208,4.346,0,0,738,0
10320823,COc1cc(cc(c1O)O)C2c3cc(c(cc3C(C(C2(C(=O)O)O)CO)O)OC)O,Inactive,2,-2.13809,12,28.840554,365.0538312,5,7,14,177.14,422.1212969,0.267,0,0.134615385,524,0
10320824,CC12CCC3C(C1CCC2OC4(C(=O)c5ccccc5C4=O)O)CCC6=CC(=O)CCC36,Inactive,6,-6.87211,6,37.58621,416.005214,5,1,4,80.67,434.2093241,4.684,0,0.258064516,829,0
10320826,c1cc(c(cc1C=NN=C(N)N)C(=O)O)O,Inactive,7,7.84963,6,11.89007,195.5028304,6,4,7,134.29,222.0752902,1.604,0,0,227,0
10320827,C[N+]1(C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3)[O-],Inactive,12,-12.1003,6,30.295761,290.2306534,3,1,8,69.59,305.1627082,1.147,0,0.222222222,414,0
10320828,CN1C2CCC1C(C(=O)C2C(=O)OC)C(=O)OC,Inactive,6,-6.76912,0,31.372933,311.4702918,10,2,10,147.51,345.1059812,-1.654,0,0.209302326,222,0
10320831,C1CC(=NC1C(=O)NCCC(=N)N)N,Inactive,2,2.53136,0,26.678519,252.6589182,10,6,8,200.33,295.0950396,-3.497,0,0.138888889,194,0
10320832,c1cc2nsnc2c(c1)N,Inactive,4,-4.22536,9,9.726035,106.7729189,3,1,1,80.04,151.0204182,1.392,0,0,79,0
10320833,CC(=NO)CCC(=NO)C,Inactive,14,-14.3057,0,13.118484,146.6334229,0,2,7,65.18,144.0898776,0.306,0,0.181818182,96,0
10320834,C1c2ccccc2-c3c1cc(cc3)NC(=O)c4c(ccc(c4)C(=O)O)C(=O)O,Inactive,3,-3.3493,18,19.932105,330.252675,6,3,6,103.7,373.0950226,4.107,0,0.023255814,636,0
10320835,C1c2ccccc2-c3c1cc(cc3)NC(=O)C4C(C5(C(=C(C4(C5(Cl)Cl)Cl)Cl)Cl)Cl)C(=O)O,Inactive,10,10.6349,12,19.307691,410.3915456,4,2,10,66.4,548.9026594,4.525,0,0.133333333,744,0
10320836,CC(CCC(=O)NN)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C,Inactive,2,-2.70296,0,45.552694,411.17177,4,3,9,75.35,390.3246286,7.055,0,0.328571429,667,0
10320837,CN1CCC(CC1)n2c(=O)c(c([nH]2)-c3ccccc3)Cc4ccccc4,Inactive,10,-10.1415,17,31.588175,338.5311234,1,1,5,41.03,347.1997624,4.202,0,0.137254902,520,0
10320838,CC(C)c1cc(=O)c(c(cc1)O)O,Inactive,1,1.80787,28,56.305936,713.5680861,0,5,17,169.43,672.3298331,12.932,0,0.12371134,122,0
10320842,CN(C)CCCN=C(N)N,Inactive,7,-7.66155,0,28.133726,215.9093381,8,4,10,150.62,242.1048761,-2.397,0,0.151515152,100,0
10320844,C1C(C(C(C1C(=O)O)C(=O)O)C(=O)O)C(=O)O,Inactive,18,-18.275,0,14.76407,211.6398404,8,4,8,149.2,246.0375673,-2.002,0,0.185185185,164,0
10320845,CN(C)Cc1nc(c(cc1)O)CN(C)C,Inactive,10,-10.4776,6,26.050933,209.4269621,3,1,9,39.6,209.1528122,0.044,0,0.176470588,183,0
10320846,C1CN(CCC1(C(=O)O)Nc2ccccc2)Cc3ccccc3,Active,21,-21.046,12,27.648554,299.4295534,4,2,6,52.57,310.1681279,2.909,0,0.133333333,491,0
10320847,C1CCC(C(C1)O)SCCNC(=O)N,Inactive,18,-18.1826,0,22.915726,207.3104008,4,3,5,100.65,218.1088988,0.227,0,0.25,199,0
10320848,c1cc(ccc1C(C(=O)O)O)F,Inactive,7,-7.18867,6,9.813449,145.5602812,3,2,5,57.53,170.0379223,0.619,0,0.052631579,126,0
10320849,CC(C)(C)c1ccc(cc1)NS(=O)(=O)c2ccc(cc2)N,Inactive,2,-2.9761,12,28.34014,281.043541,4,2,8,80.57,304.1245489,3.715,0,0.097560976,400,0
10320850,c1ccc(c(c1)-c2ccccc2[N+](=O)[O-])N=[N+]=[N-],Inactive,19,-19.722,12,10.661656,207.4347227,2,0,4,55.5,240.0647255,3.902,0,0,235,0
10320851,C1CC1C(=NN=C(N)N)c2ccc(cc2)Cl,Inactive,18,18.52,6,14.631691,209.2151873,4,2,6,76.76,236.0828741,2.975,0,0.103448276,229,0
10320852,c1cc2c(cc1NC(=S)Nc3cc4c(cc3)cn[nH]4)[nH]nc2,Inactive,19,-19.3484,18,16.898484,235.7318503,4,4,4,113.51,308.0844154,3.509,0,0,479,0
10320853,c1cc(ccc1N=C(N)NC#N)Cl,Inactive,2,-2.35835,6,10.052449,167.0472334,4,2,4,74.2,194.0359239,1.487,0,0,174,0
10320855,c1ccc(cc1)C(=O)Nc2c3c(c(cc2)Nc4cc5c(cc4)C(=O)c6ccccc6C5=O)C(=O)c7ccccc7C3=O,Inactive,9,9.61227,30,27.97414,486.1361896,7,2,4,109.41,548.1372217,6.377,0,0,1300,0
10320856,c1ccc(cc1)OC(=O)Nc2cc3c(cc2)oc(=O)c(c3)C(=O)O,Inactive,11,-11.5047,16,19.391277,281.0923546,4,2,5,105.84,325.0586371,3.685,0,0,527,0
10320857,c1cc(ccc1N=Nc2nc3c([nH]2)c(=S)nc[nH]3)S(=O)(=O)N,Inactive,16,-16.3716,15,22.074863,250.4270669,7,3,4,182.71,335.0259145,1.439,0,0,460,0
10320859,CC1CCC2C(C3(C(CC4(C5CCC6C7(C5(CC4(C3CN2C1)O)OC6(C(CC7)OC(=O)c8cc(c(cc8)OC)OC)O)C)O)O)O)(C)O,Inactive,0,0.960501,6,66.355557,618.6036547,10,6,16,178.61,673.3462115,2.445,0,0.292929293,1546,0
10320860,c1cnccc1-c2c(sc(c2-c3ccncc3)-c4ccncc4)-c5ccncc5,Active,22,22.3945,29,25.051312,332.9634393,4,0,4,79.8,392.1095675,3.297,0,0,520,0
10320861,Cc1cc(c(cc1)C)C(=NN=C(N)N)C2CC2,Inactive,19,19.1732,6,19.677726,228.5960888,4,2,7,76.76,230.1531466,3.227,0,0.142857143,221,0
10320862,CC12CCC(=O)C=C1CCC3C2(C(=O)CC4(C3CCC4(C(=O)CO)O)C)SC,Inactive,3,3.28353,0,37.95021,391.5566084,5,2,8,116.97,406.1813951,0.174,0,0.293103448,528,0
10320863,c1ccc(cc1)-c2ccc([nH]2)CCC(=O)O,Active,28,-28.109,11,15.829691,199.6498028,2,2,5,53.09,215.0946287,2.378,0,0.068965517,256,0
10320864,c1ccc(cc1)C(C(c2ccccc2)C(=O)O)C(=O)O,Inactive,11,11.0175,12,17.220898,252.8485325,4,2,7,74.6,270.0892089,2.27,0,0.058823529,286,0
10320865,c1nc(=S)c2c([nH]1)n(cn2)CCCCC(=O)O,Inactive,6,6.52949,9,20.496484,212.7976123,4,2,6,115.89,252.0680966,1.25,0,0.137931034,283,0
10320866,c1nc2c(c(n1)N)ncn2CCCCC(=O)O,Inactive,16,-16.4954,9,20.449691,194.3853485,6,2,7,106.92,235.1069247,0.223,0,0.133333333,283,0
10320867,C1CCN(CC1)Cc2c(cccn2)O,Inactive,6,-6.51353,6,20.791312,186.0737432,2,1,3,36.36,192.1262631,1.068,0,0.2,187,0
10320868,CC1CCC2C(C3C(N2C1)CC4C3(C(CC5C4CC=C6C5(CCC(C6)O)C)O)C)C,Inactive,3,-3.19884,0,48.987901,427.3500463,3,2,6,43.7,413.3293796,4.269,0,0.342465753,670,0
10320869,CC1(C(N2C(S1)C(N=C2Cc3ccccc3)C(=O)O)C(=O)O)C,Inactive,4,4.52555,6,27.173726,297.1675357,6,2,8,115.5,334.0987281,2.046,0,0.170731707,364,0
10320870,C(C(=CC(=O)O)C(=O)O)C(=O)O,Inactive,9,9.80338,0,9.433242,154.5278919,6,3,7,111.9,174.0164379,-1.034,0,0.055555556,101,0
10320871,CN1CCc2cc(c3cc2C1Cc4ccc(cc4)Oc5c(ccc(c5)CC6c7c(O3)c(c(cc7CCN6C)OC)OC)OC)OC,Active,70,70.1226,24,61.370694,578.8060398,2,0,10,61.86,622.3042871,5.49,0,0.159090909,1170,0
10320872,C1c2ccccc2-c3c1cc(cc3)C(=O)c4ccccc4C(=O)O,Inactive,16,-16.1203,18,17.220898,287.0159354,3,1,4,54.37,314.0942943,5.075,0,0.026315789,467,0
10320874,CC1(C2CCC1(C(C2)Cl)CC(=O)O)C,Active,22,-22.5107,0,19.962519,204.2544347,2,1,6,37.3,216.0917075,3.162,0,0.322580645,126,0
10320875,c1cc(ccc1N=Nc2nc3c([nH]2)c(=O)[nH]c(=O)[nH]3)S(=O)(=O)N,Inactive,11,-11.9083,15,22.190863,249.4984962,6,4,4,187.66,335.0436728,1.022,0,0,508,0
10320876,c1c(nc(nc1Cl)N)NCCO,Inactive,8,-8.51983,6,12.898863,149.154867,5,3,6,84.06,188.0464886,0.016,0,0.095238095,133,0
10320877,c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)O,Active,21,-21.7485,6,21.571312,306.9216773,3,3,14,63.93,396.9572818,3.794,0,0.162162162,102,0
10320878,c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)O,Inactive,8,-8.5273,6,12.805277,257.2402569,3,4,11,92.5,353.926316,2.712,0,0.103448276,102,0
10320879,CC1(C2CCC1(C(C2)OC(=O)C=Cc3ccccc3)C)C,Inactive,7,-7.80339,6,29.110968,293.6089504,2,0,7,26.3,284.17763,5.463,0,0.222222222,409,0
10320880,c1ccc(cc1)OC(=O)Nc2c[nH]c(=O)[nH]c2=O,Inactive,10,-10.9561,12,16.608863,212.8953487,2,3,3,104.05,247.0593058,1.241,0,0,320,0
10320881,C1CN(CCN1C2C(C(C(C(O2)CO)O)O)O)C3C(C(C(C(O3)CO)O)O)O,Inactive,5,-5.49154,0,40.58821,358.118624,12,8,12,186.78,410.1900452,-3.548,0,0.275862069,608,0
10320882,c1coc(c1)Cn2cnc3c2[nH]cnc3=S,Inactive,15,-15.9406,14,17.081656,178.1144682,2,1,2,91.73,232.0418819,1.401,0,0.041666667,226,0
10320883,c1cc2c(c(c1)-c3cccc4c3c(ccc4)C(=O)O)c(ccc2)C(=O)O,Inactive,6,-6.19169,20,17.220898,299.5656881,4,2,5,74.6,342.0892089,5.724,0,0,418,0
10320884,Cc1ccc(cc1)N=Nc2c(ccc3c2ccc(c3)S(=O)(=O)O)O,Active,30,30.9516,16,23.100898,284.7541442,5,2,6,107.7,342.0674279,4.031,0,0.026315789,511,0
10320885,CN(C)CCC=C1c2ccccc2C=Cc3ccccc31,Inactive,15,15.0623,12,24.937347,285.5118657,1,0,5,3.24,275.1673997,5.214,0,0.095238095,331,0
10320886,CCC(c1cc2c(cc1)cc(cc2)O)C(C)(C)C(=O)O,Inactive,8,8.74502,10,22.82214,266.6272078,2,2,9,57.53,272.1412445,4.045,0,0.15,315,0
10320887,CCCCn1cnc2c1ncnc2SC,Active,28,-28.2998,9,23.524898,186.9536176,3,0,6,68.9,222.0939174,2.237,0,0.172413793,209,0
10320888,c1ccc(cc1)C=CCn2cnc(=N)c3c2nc[nH]3,Inactive,15,15.2283,15,19.491691,225.7229988,3,2,3,70.35,251.1170954,3.756,0,0.03125,365,0
10320890,C1CCC(C1)(C(=O)O)NC(=O)CN2C(=O)c3ccccc3C2=O,Inactive,8,-8.53846,6,23.963312,284.8122796,7,2,5,103.78,316.1059216,0.7,0,0.153846154,404,0
10320891,C1CCC(C1)(C(=O)NC2(CCCC2)C(=O)O)N3C(=O)c4ccccc4C3=O,Inactive,13,13.9415,6,30.522554,341.6397594,7,2,5,103.78,370.1528718,1.712,0,0.204081633,466,0
10320892,C1c2c(c3c(cc2)c4c(CN(CO4)Cc5ccccc5)cc3)OCN1Cc6ccccc6,Inactive,6,-6.82587,22,36.215382,385.6782041,2,0,4,24.94,422.1994281,5.894,0,0.103448276,1030,0
10320893,CC12CCC(=O)C=C1CCC3C2CCC4(C3(CCC4(C(=O)CO)O)O)C,Inactive,1,1.62345,0,34.71221,358.3880584,5,3,7,94.83,362.2093241,0.884,0,0.303571429,498,0
10320894,CS(=O)(=O)OC1CN2CCC1CC2,Active,24,-24.5244,0,26.770105,178.0878827,4,0,3,54.99,205.0772643,-0.451,0,0.285714286,134,0
10320895,c1cc(ccc1N=Nc2cc(c(cc2)O)C(=O)O)[As](=O)(O)O,Inactive,3,3.07706,12,25.461277,262.4546301,7,4,8,139.78,365.9833076,3.502,0,0,437,0
10320896,C[n+]1cccc(c1)C=Cc2nc3c(cccc3O)cc2,Active,48,48.0968,16,19.698105,241.1926694,1,1,4,37,263.1184381,4.409,1,0.028571429,381,0
10320897,C1CN(C(N(C1)Cc2ccc(cc2)Cl)c3cc4ccccc4c5ccccc53)Cc6ccc(cc6)Cl,Inactive,5,-5.91778,26,35.409796,451.5309074,2,0,7,6.48,510.1629543,9.21,0,0.09375,855,0
10320898,CCC(C)(C)c1ccc(cc1)Oc2cccc(c2)C(=O)O,Inactive,10,-10.6753,12,24.73814,281.2867338,2,1,9,46.53,284.1412445,5.504,0,0.12195122,404,0
10320900,CC(=O)Nc1ccccc1C=C2c3ccccc3-c4ccccc42,Inactive,13,-13.9011,18,20.202519,297.7282269,2,1,3,29.1,311.1310142,5.475,0,0.024390244,428,0
10320901,c1nc(=S)c2c([nH]1)n(cn2)CCC(=O)O,Active,35,-35.8128,9,16.123656,178.2056431,4,2,4,115.89,224.0367965,0.534,0,0.086956522,197,0
10320902,c1ccc(cc1)C(=O)Nc2cccc3ccccc32,Active,30,-30.6871,16,15.829691,228.8776798,2,1,2,29.1,247.099714,4.259,0,0,327,0
10320903,COC1C(CC2CN3CCc4c(C3CC2C1C(=O)O)[nH]c5c4ccc(c5)OC)O,Inactive,5,5.28318,9,38.039796,358.2481874,5,3,7,95.02,400.199822,1.376,0,0.228070175,645,0
10320904,Cn1c2c(c(=O)n(c1=O)C)[nH]c(n2)CCCCc3nc4ccccc4[nH]3,Inactive,18,18.8455,18,31.70014,300.2276922,2,2,7,101.36,352.1647739,3.632,0,0.130434783,655,0
10320905,C1CN(C(N(C1)C(C#N)c2ccccc2)c3ccccc3O)C(C#N)c4ccccc4,Inactive,6,6.69483,18,31.516968,394.6295286,4,1,6,74.29,408.1950114,3.744,0,0.109090909,606,0
10320906,c1ccc(cc1)C(=O)c2c(cc(cc2)C(=O)O)C(=O)O,Inactive,1,1.04422,12,13.80607,241.7063159,5,2,6,91.67,270.0528234,2.806,0,0,315,0
10320907,C(=O)(C(=O)O)NN=C(N)N,Inactive,3,-3.63498,0,7.815242,122.8927574,7,4,5,130.8,146.0439901,-3.267,0,0,85,0
10320908,c1ccc(cc1)N=C(N)N=C(N)N,Inactive,3,-3.27734,15,22.231312,296.9537917,5,4,5,178.9,344.0877865,1.802,0,0,161,0
10320910,c1ccc(cc1)-c2nc(n[nH]2)NC(=O)N,Inactive,16,-16.8235,11,12.776863,165.6626785,5,3,2,96.69,203.0807099,0.747,0,0,217,0
10320911,Cc1ccc(cc1)S(=O)(=O)N=Nc2c([nH]c3cc(c(cc32)C(=O)O)O)O,Inactive,2,-2.21672,15,23.625691,296.0353732,6,4,8,160.79,375.0525061,4.26,0,0.025641026,562,0
10320912,C1CN2CCN(C1)C2c3ccncc3,Inactive,2,2.9661,6,21.678105,175.923818,3,0,1,19.37,189.1265975,0.552,0,0.206896552,174,0
10320913,CC12CCC(CC1CCC3C2CCC4(C3CCC4c5cc(n[nH]5)C(F)(F)F)C)O,Inactive,8,8.13783,5,40.344831,377.3953179,2,2,8,48.91,410.2544983,7.821,0,0.322580645,677,0
10320914,CC(=O)n1c(cc(n1)C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)OC(=O)C)C)C)C(F)(F)F,Active,20,20.6258,5,47.683245,456.2503337,4,0,11,61.19,492.2599776,6.863,0,0.285714286,931,0
10320915,Cc1c(c2cc3c(c(c2cc1)O)C(=O)c4c(cc5c(c4C3=O)OC6(C(C(C(C5(O6)C)O)N(C)C)O)C)O)C(=O)OC,Inactive,18,18.8294,16,42.305003,490.4952268,8,4,13,163.06,563.1791461,2.488,0,0.157142857,1036,0
10320916,CC(C)CC(=O)CC(C(Cl)(Cl)Cl)O,Inactive,17,-17.0356,0,16.429691,207.5015337,2,1,11,37.3,245.9981127,2.509,0,0.269230769,133,0
10320917,c1cc(c(cc1S(=O)(=O)N)N)SSc2c(cc(cc2)S(=O)(=O)N)N,Inactive,0,-0.876856,12,27.896898,306.9606485,8,4,9,239.72,405.9897889,-0.244,0,0,506,0
10320919,C1CN2CCC1C(C2)OC(=O)CC(=O)c3ccccc3,Active,20,-20.0017,6,26.582933,261.5079834,4,0,5,46.61,273.1364935,2.419,0,0.205128205,385,0
10320920,CC1(C=Cc2c3c(c(c(c2O1)CCC(=O)O)OC)C=CC(O3)(C)C)C,Active,28,-28.8892,6,32.942968,334.6391564,2,1,10,64.99,344.1623739,3.215,0,0.183673469,389,0
10320921,c1ccc(cc1)Nc2ccc(cc2)[N+]#N,Inactive,16,16.1942,12,23.923691,275.7265687,7,2,4,143.06,323.0575915,1.003,0,0,240,0
10320923,c1cn(c(=O)[nH]c1=O)CCCCC(=O)O,Active,28,-28.0115,6,18.632484,198.472454,2,2,6,92.16,212.0797069,0.714,0,0.148148148,229,0
10320924,Cc1ccc(cc1)NC(c2ccccc2)c3c(c4c(cccn4)cc3)O,Inactive,7,-7.22864,22,23.84414,315.1209717,2,2,6,45.15,340.1575633,5.087,0,0.043478261,519,0
10320925,c1ccc(cc1)C(c2c(c3c(cccn3)cc2)O)Nc4ccccn4,Inactive,12,12.1048,22,21.884519,291.5257627,3,2,5,58.04,327.1371622,4.126,0,0.023809524,471,0
10320926,c1cc(ccc1N=Nc2c(nc([nH]c2=O)N)N)[As](=O)(O)O,Inactive,13,13.9137,12,26.121277,250.5097224,8,5,7,180.04,354.0057743,1.439,0,0,408,0
10320927,c1ccc(cc1)[P+](CCC(=O)O)(c2ccccc2)c3ccccc3,Inactive,19,19.095,18,30.30214,314.3641089,2,1,7,37.3,335.1200915,5.946,1,0.045454545,324,0
10320928,CCSCCCC(=O)O,Inactive,0,0.848605,0,16.356484,145.7853852,2,1,7,62.6,148.0558006,1.502,0,0.238095238,87,0
10320929,C(C=CCC(=O)O)C(=O)O,Inactive,6,6.14795,0,10.661656,139.5838972,4,2,6,74.6,144.0422587,-0.132,0,0.111111111,100,0
10320930,Cc1cc(=O)[nH]c(n1)NN=C(C)C(=O)O,Inactive,18,-18.4541,6,15.48807,191.7433044,5,3,6,107.44,210.0752902,-0.744,0,0.08,193,0
10320931,c1cc(ccc1N=[N+]=[N-])[As](=O)(O)O,Inactive,0,0.946147,6,18.377242,157.1746527,5,2,4,69.89,242.9625126,1.794,0,0,155,0
10320932,Cc1nc(ncc1)NS(=O)(=O)c2ccc(cc2)N=[N+]=[N-],Inactive,8,8.12202,12,21.36807,233.2777413,7,1,5,92.69,290.0585946,1.513,0,0.033333333,377,0
10320933,C1CN(CCC1(C(=O)O)C(=O)O)S(=O)(=O)c2ccccc2,Inactive,10,-10.0325,6,26.770105,266.8561924,7,2,6,120.36,313.0620082,0.605,0,0.138888889,340,0
10320934,Cc1c(c(=S)nc([nH]1)N)CCCNc2ccccc2,Inactive,7,7.68859,12,22.797726,261.7646387,3,3,7,98.82,274.1252176,2.765,0,0.108108108,374,0
10320935,CC(C)c1ccc(cc1)C(=C(C(=O)O)O)C(=O)O,Inactive,6,6.0144,6,17.220898,238.2801814,5,3,9,94.83,250.0841235,2.766,0,0.09375,248,0
10320938,Cc1n[nH]c2ccccc2c1=O,Inactive,1,-1.27068,10,10.363656,146.2088565,1,1,1,45.75,160.0636629,2.208,0,0.05,117,0
10320939,c1ccc2c(c1)c(ccn2)CC(=NO)C(=O)O,Active,22,-22.9452,10,13.21007,199.5043464,3,2,5,82.78,230.0691422,-0.717,0,0.037037037,224,0
10320940,c1ccc2c(c1)cccc2-c3ccc(cc3)C(=C(C(=O)O)O)C#N,Inactive,9,-9.49391,16,15.829691,290.436711,4,2,5,81.32,315.0895433,4.675,0,0,482,0
10320943,CCc1c(c2ccccc2o1)C(=O)c3cc(c(c(c3)Br)O)Br,Inactive,18,18.1555,15,18.572484,276.6650697,1,1,7,50.44,421.9153184,5.216,0,0.058823529,367,0
10320944,C1COCCN1Cc2c(c(c(cc2)CN3CCOCC3)O)O,Inactive,14,-14.9781,6,34.028968,286.5678877,4,2,6,65.4,308.1736072,0.073,0,0.217391304,466,0
10320945,CN(Cc1cc(cc(c1O)Cl)Cl)Cc2c(ccc3ccccc32)O,Inactive,10,10.8554,16,21.404519,305.31847,1,2,9,43.7,361.0636341,5.181,0,0.073170732,457,0
10320946,c1cc(c(cc1Cc2cc(cc(c2O)Cl)Cl)Cl)O,Active,45,45.0855,12,11.098863,234.2862459,0,2,7,40.46,301.9668126,4.831,0,0.037037037,270,0
10320947,c1cc(cc(c1)S(=O)(=O)NCCO)C(=O)O,Inactive,15,-15.6336,6,20.119277,203.8749446,6,3,7,112.08,245.0357935,-0.223,0,0.074074074,215,0
10320948,CCOC(=S)SCC(=O)O,Inactive,0,0.925369,0,15.039656,153.1521926,3,1,7,103.92,179.9914861,0.548,0,0.166666667,96,0
10320949,CC1(CC(c2c(C1C(=O)OC)cc3c(c2O)C(=O)c4c(cc5c(c4C3=O)OC6C(C(C(C5(O6)C)O)N(C)C)O)O)O)O,Inactive,18,18.3548,12,44.491417,506.952613,10,6,14,203.52,585.1846254,-0.415,0,0.191780822,1067,0
10320950,CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CC=C4CC(=O)O)C,Inactive,16,-16.3595,0,31.297382,344.3249143,4,1,5,71.44,342.1831093,1.56,0,0.274509804,479,0
10320952,c1ccc(c(c1)C(=O)O)NCn2c3ccccc3sc2=S,Inactive,3,-3.85033,15,20.136484,264.6272043,3,2,5,114.59,316.0340196,4.058,0,0.03030303,366,0
10320953,CCOc1cc2c(cc1)[n+](c(cc2)C=Cc3cc(c4cccnc4c3O)C)C,Active,37,37.0441,20,30.359761,342.5254124,1,1,8,46.23,371.175953,6.539,1,0.078431373,743,0
10320954,C[n+]1c([se]c2ccccc21)C=Cc3c4cccnc4c(cc3)O,Active,23,23.9622,19,23.718105,283.6026328,1,1,4,37,367.0349594,4.342,1,0.026315789,459,0
10320956,CC12CCC3C(C1CCC2=O)CCc4c3ccc(c4)OCC(=O)O,Inactive,7,-7.52438,6,30.068968,316.1289297,3,1,5,63.6,328.1674592,3.328,0,0.25,519,0
10320958,CC(C)(CO)N1CCN(CC1)C(=S)Nc2ccccc2,Inactive,0,0.768302,6,30.903761,282.1270073,4,2,8,70.83,293.1561834,2.185,0,0.186046512,381,0
10320960,CC1CN(CCN1c2ccccc2)CCO,Inactive,7,-7.06295,6,25.82414,220.6657124,3,1,5,26.71,220.1575633,1.745,0,0.194444444,247,0
10320961,Cc1ccc(cc1)N2CCN(CC2)CCC(=O)O,Inactive,0,-0.108717,6,26.78214,244.1154651,4,1,6,43.78,248.1524779,1.971,0,0.184210526,337,0
10320962,c1c[nH]c(c1)C(=O)CCC(=O)O,Inactive,1,1.11876,5,12.414863,150.4894825,3,2,5,70.16,167.0582431,0.079,0,0.095238095,134,0
10320963,c1cn(cn1)Cc2c(nc([nH]c2=O)N)N,Inactive,15,-15.1984,11,15.85007,172.8999128,4,3,4,115.61,206.0916089,-0.449,0,0.04,195,0
10320964,c1ccc(c(c1)C(=O)NCC(=O)O)O,Inactive,10,10.8125,6,12.414863,173.9392351,4,3,5,86.63,195.0531578,1.261,0,0.043478261,172,0
10320965,c1cc2c(cc(c(c2nc1)O)N=Nc3cc4c(cc3)cc(cc4)S(=O)(=O)O)S(=O)(=O)O,Inactive,7,7.18429,20,29.803691,346.6932017,9,3,7,183.34,459.0194918,2.291,0,0,801,0
10320966,CCCS(=O)(=O)O,Inactive,0,-0.642442,0,15.221656,105.3241167,3,1,4,62.75,124.0194151,-0.121,0,0.2,38,0
10320967,CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C,Inactive,2,2.74014,0,44.68628,406.758703,4,3,10,77.76,392.2926598,5.756,0,0.338235294,618,0
10320968,CN(CCO)Cc1c(cccn1)O,Inactive,0,-0.376381,6,18.604898,172.6284593,3,2,7,56.59,182.1055277,-0.505,0,0.148148148,159,0
10320969,CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)CO)O)O)C)O)C)C2C1C)C)C(=O)O,Inactive,17,17.24,0,53.431936,513.1221468,6,5,13,118.22,504.3450893,5.776,0,0.321428571,732,0
10320973,c1cc2c(cc1F)c(c[nH]2)CC(=O)O,Inactive,3,-3.11294,9,11.566656,156.4658665,2,2,4,53.09,193.0539067,1.718,0,0.045454545,162,0
10320974,CN(C)CCCc1c[nH]c2ccccc21,Inactive,15,15.932,9,22.317726,198.339027,1,1,6,19.03,202.1469986,2.397,0,0.151515152,222,0
10320976,C1CC(C(=O)C1)C(=O)Nc2cc3ccccc3cc2,Inactive,5,5.55501,10,18.974105,236.5448393,3,1,2,46.17,253.1102787,2.135,0,0.117647059,330,0
10320977,CCN(Cc1c(c(cc(c1)Cl)C)O)Cc2c(ccc3ccccc32)O,Inactive,13,13.0426,16,26.450554,324.6993715,1,2,10,43.7,355.1339066,5.208,0,0.106382979,472,0
10320978,CN(Cc1cc(cc(c1O)Br)Br)Cc2c(ccc3ccccc32)O,Inactive,15,15.9504,16,23.144519,313.4635724,1,2,9,43.7,448.962603,5.533,0,0.073170732,457,0
10320979,CC1(N=C(N=C(N1CCCCc2ccccc2)N)N)C,Inactive,14,-14.1042,6,28.443761,274.1848182,5,2,9,80,273.1953457,2.741,0,0.162790698,393,0
10320980,CC12CCC3C(C1CCC2C(=O)COS(=O)(=O)c4ccc(cc4)Br)CCC5=CC(=O)CCC35C,Inactive,16,16.9598,6,47.673831,468.7907744,5,0,8,85.89,548.1232073,5.67,0,0.253731343,1009,0
10320981,c1ccc(c(c1)C=Nc2c3c(cc(c2)S(=O)(=O)O)cc(cc3O)S(=O)(=O)O)O,Inactive,9,-9.51839,16,28.483691,327.4273149,7,4,8,178.32,423.0082584,1.018,0,0,550,0
10320982,C1CC2CCC1CN(C2)C3c4ccccc4-c5ccccc35,Inactive,7,-7.32004,12,27.123761,283.3678503,1,0,1,3.24,289.1830497,4.742,0,0.2,335,0
10320984,c1ccc(c(c1)N)N=Nc2c(c3c(cc(cc3cc2S(=O)(=O)O)S(=O)(=O)O)O)O,Active,21,21.5043,16,27.823691,332.1248506,9,5,9,216.7,439.0144064,0.965,0,0,599,0
10320985,c1ccc(c(c1)CCCC(=O)O)N,Inactive,1,-1.61349,6,14.509691,176.2912251,3,2,6,63.32,179.0946287,1.159,0,0.115384615,163,0
10320987,C1CCN(C1)CC(COc2c(cc(cc2)Cl)Cl)O,Inactive,17,17.2177,6,23.320519,248.8813145,2,1,8,32.7,289.0636341,2.868,0,0.2,327,0
10320988,C1CCN(CC1)CC(COc2ccccc2)O,Inactive,2,-2.63726,6,26.853347,235.7551636,2,1,6,32.7,235.1572289,1.982,0,0.210526316,309,0
10320989,C1COCCN1CC(COc2cccc3ccccc32)O,Inactive,2,2.2567,10,28.769347,267.903968,3,1,6,41.93,287.1521435,1.984,0,0.166666667,435,0
10320990,CCC(CS(=O)(=O)O)[N+](=O)[O-],Inactive,1,1.32754,0,17.570863,148.5608563,3,1,7,105.89,183.0201434,-0.046,0,0.2,81,0
10320991,c1ccc(cc1)CCCCc2c(nc(nc2N)N)N,Active,26,26.6372,12,21.430933,243.3523749,5,3,8,103.84,257.1640456,2.735,0,0.105263158,374,0
10320992,c1ccc2c(c1)cccc2-c3nnc(o3)-c4cc(c(cc4)Cl)Cl,Inactive,2,-2.83178,21,15.00807,261.6996428,2,0,4,38.92,340.0170183,7.355,0,0,477,0
10320993,c1ccc2c(c1)C(c3c(C2=O)cc(cc3)Br)C4c5c(cc(cc5)Br)C(=O)c6ccccc46,Inactive,8,8.15497,24,21.987312,394.3425456,2,0,3,34.14,541.951704,8.008,0,0.041666667,620,0
10320994,C[N+](C)(C)c1ncnc2c1ncn2C3CC(C(O3)CO)O,Inactive,5,-5.95283,9,32.36014,246.6617584,6,2,8,93.29,294.1566145,-0.583,1,0.195121951,349,0
10320995,c1cc(ccc1C[As](=O)(O)O)[N+](=O)[O-],Active,27,-27.7337,6,21.159656,172.694029,3,2,6,100.67,260.9618439,1.453,0,0.045454545,170,0
10320997,CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COP(=O)(O)O)O)C)Cl)Cl)C,Inactive,10,10.3316,0,44.813003,440.8774267,7,3,12,130.94,506.1027953,0.928,0,0.262295082,704,0
10320998,CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COP(=O)(O)O)O)C)O)F)C,Inactive,1,-1.33457,0,46.26921,425.3130767,8,4,12,151.17,472.1662328,-0.52,0,0.258064516,704,0
10321000,c1ccc2cc3c(cc2c1)cccc3C=C4C(=O)NC(=S)NC4=O,Inactive,2,-2.56452,14,17.494484,284.136284,4,2,1,90.29,332.0619486,3.475,0,0,487,0
10321001,CC(=NC(C(=O)O)C(C)(C)S)C,Inactive,15,15.6003,0,20.956105,188.737656,3,1,9,88.46,189.0823497,1.004,0,0.222222222,90,0
10321002,Cc1ccc(cc1)-c2nnc(o2)-c3cc4ccccc4cc3,Inactive,9,-9.82764,21,18.540898,248.5734919,2,0,3,38.92,286.1106131,6.548,0,0.027777778,488,0
10321003,C1CCC(CC1)(CC(=O)O)C(=O)O,Inactive,6,6.90851,0,17.220898,181.751851,4,2,5,74.6,186.0892089,1.151,0,0.259259259,117,0
10321004,CC(C)(C)C1CCC2(CC1)CCN(CC2)CCCN3CCOCC3,Active,36,36.6855,0,49.60428,365.4865069,3,0,8,15.71,336.3140639,5.41,0,0.328125,598,0
10321005,C[N+]1(CCOCC1)CCC[N+]2(CC3C4CCC(C3C2)C=C4)C,Inactive,14,14.144,0,44.365038,318.5380789,1,0,6,9.23,306.2671137,1.542,2,0.303571429,447,0
10321006,CC1(OCC2C(O1)C(C(O2)n3cnc4c3nc(nc4N)Cl)OS(=O)(=O)C)C,Inactive,6,-6.88952,9,39.517726,310.3738269,10,1,8,149.06,419.066632,-0.092,0,0.2,469,0
10321007,CCOC(=O)Nc1nc(c(s1)C)-c2ccccc2,Inactive,18,18.8932,11,22.438898,229.1555871,4,1,6,79.46,262.0775987,2.557,0,0.09375,310,0
10321008,Cc1cn(c(=O)[nH]c1=O)C2CC(C(O2)COC(=O)N)O,Inactive,19,19.8944,6,25.084105,249.2851782,5,3,6,136.64,285.0960852,-1.161,0,0.171428571,344,0
10321009,c1cc(cc(c1)[N+](=O)[O-])C=NNC2=CS(=O)(=O)C=C2,Inactive,17,17.7152,6,18.230863,231.4043728,4,1,5,110.05,279.0313768,2.774,0,0,350,0
10321010,CC1=NNC(=S)NCCCN2CCN(CCCNC(=S)NN=C(C=NNC(=S)NCCCN3CCN(CCCNC(=S)NN=C1)CC3)C)CC2,Inactive,19,19.5272,0,78.979592,719.2592113,16,8,2,287,768.3756698,2.95,0,0.20754717,2106,0
10321012,CCC1(CC2CC1C=C2)[N+](=O)[O-],Inactive,3,-3.5685,0,30.935382,325.6233983,0,0,8,86.28,334.1892573,3.832,0,0.28,100,0
10321013,c1ccc2c(c1)C(=CC2=Cc3ccncc3)C(c4ccncc4)O,Inactive,1,1.8681,18,20.131312,291.4290024,3,1,4,46.01,312.1262631,2.979,0,0.025,483,0
10321014,c1cc(ccc1NC(=O)c2c(n3c(nnn3)nc2)N)[As](=O)(O)O,Inactive,6,6.37526,15,26.34807,242.0095498,10,4,6,168.62,379.0010233,1.546,0,0,472,0
10321016,C1c2c(NCN1c3ccc(cc3)S(=O)(=O)N)nc([nH]c2=O)N,Inactive,9,-9.85032,12,26.038898,263.1804113,7,4,4,155.58,322.0848093,0.485,0,0.055555556,434,0
10321017,C1COCCN1CCCN2Cc3c(NC2)[nH]c(=S)[nH]c3=O,Inactive,2,2.99754,6,32.911347,279.4987851,4,3,4,108.48,311.1415959,0.576,0,0.214285714,458,0
10321018,C1COCCN1CCCN2Cc3c(NC2)nc([nH]c3=O)N,Inactive,10,10.0539,6,32.864554,271.9865213,6,3,5,99.51,294.1804239,-0.451,0,0.209302326,458,0
10321019,CC(=CCCC(=CCO)C)C,Inactive,7,7.06198,0,19.677726,185.0336143,1,1,8,20.23,154.1357652,2.524,0,0.206896552,122,0
10321020,c1ccc2c(c1)ccc3c2cc(cc3)CCCC(=O)O,Inactive,8,8.69727,14,18.449312,246.6035897,2,1,5,37.3,264.1150298,4.719,0,0.083333333,372,0
10321021,c1ccc(cc1)CNc2ccc(cc2)[As](=O)(O)O,Inactive,4,-4.95103,12,27.122898,230.3601072,4,3,6,69.56,307.0189648,3.102,0,0.03125,326,0
10321022,c1cc(cc(c1)[As]=[As]c2cccc(c2)C(=O)O)C(=O)O,Inactive,10,-10.7571,12,17.94807,259.4602599,4,2,6,74.6,391.9011018,3.192,0,0,364,0
10321023,c1ccnc(c1)CCSC(=N)N,Inactive,1,1.23558,12,30.186933,307.9635673,6,3,8,150.81,353.0867835,2.124,0,0.071428571,150,0
10321024,c1cnccc1CSSCc2ccncc2,Inactive,13,13.5199,12,18.038484,212.7881731,2,0,5,76.38,248.0441904,1.952,0,0.071428571,296,0
10321025,c1cc(c(cc1NC(=O)Cn2ccc(=O)[nH]c2=O)O)C(=O)O,Inactive,7,-7.43973,12,19.157277,262.4313127,4,4,6,141.49,305.0647851,0.634,0,0.03030303,456,0
10321026,CC1=C(OC2C1C3(C(C2)C4CCC5CC(CCC5(C4CC3=O)C)O)C)CCC(C)CO,Inactive,6,-6.34699,0,48.788694,443.6537395,4,2,10,66.76,430.3083098,3.837,0,0.328767123,794,0
10321028,C1CN(CCN1c2ccccc2)C(C(Cl)(Cl)Cl)N3CCN(CC3)c4ccccc4,Inactive,3,3.83867,12,38.696589,391.6437776,4,0,8,12.96,452.1301299,5.788,0,0.178571429,758,0
10321029,CC1CCC2(C(C3C(O2)CC4C3(CCC5=C4C(C=C6C5(CCC(C6)OC(=O)C)C)C7C=C8CC(CCC8(C9=C7C%10CC%11C(C%10(CC9)C)C(C%12(O%11)CCC(CO%12)C)C)C)OC(=O)C)C)C)OC1,Inactive,3,-3.00924,0,103.054974,917.949124,8,0,15,89.52,906.6009696,11.306,0,0.324324324,2352,0
10321030,CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4c5csc(n5)-c6ccccc6)C)O,Inactive,6,-6.87229,11,40.633831,425.5363028,3,1,5,78.43,447.2232003,5.273,0,0.246153846,863,0
10321031,CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4c5csc(n5)N)C)O,Inactive,4,-4.92278,11,49.926245,509.2528448,7,3,8,167.2,622.1170763,4.297,0,0.219178082,581,0
10321032,C(C(=O)O)N(CC(=O)O)N,Inactive,0,0.374922,0,10.661656,129.621907,6,3,7,103.86,148.0484067,-2.621,0,0.111111111,83,0
10321033,CN1CCc2cc(c(c3c2C1Cc4ccc(cc4)Oc5c(ccc(c5)CC6c7cc(c(cc7CCN6C)OC)O3)O)O)OC,Active,38,38.6118,24,53.165866,544.2140705,2,2,8,83.86,594.2729869,4.848,0,0.146341463,1116,0
10321034,COC(=O)CCCC(=O)O,Inactive,6,6.62372,0,14.76407,142.2203559,4,1,7,63.6,146.0579088,-0.031,0,0.2,98,0
10321035,c1ccc2c(c1)C(=O)N(C2=O)C(Cc3cnc[nH]3)C(=O)O,Inactive,14,14.2455,11,18.859277,238.8903852,6,2,5,103.36,285.0749558,0.437,0,0.0625,323,0
10321036,C1C2C(C(C(O2)n3cnc4c3ncnc4N)O)OP(=O)(O1)O,Inactive,9,9.0488,9,32.584484,227.29705,10,3,4,164.65,329.0525197,-2.486,0,0.147058824,384,0
10321037,COc1c(ccc(c1)C2SCCCCCCCCCCSC(SCCCCCCCCCCS2)c3cc(c(cc3)O)OC)O,Inactive,2,2.15408,12,74.171592,665.72078,0,2,8,160.12,680.3061443,12.094,0,0.24,1608,0
10321038,c1ccc(cc1)S(=O)(=O)N(c2c(cc(cc2)N)Cl)S(=O)(=O)c3ccccc3,Inactive,0,0.844787,18,31.090105,335.7702207,6,1,7,114.3,422.0161766,4.13,0,0,439,0
10321039,c1ccc2c(c1)C(=O)N(C2=O)c3ccc(cc3)Cc4ccc(cc4)N5C(=O)c6ccccc6C5=O,Inactive,0,-0.893307,24,27.469726,407.3723487,6,0,4,74.76,458.1266571,5.344,0,0.018867925,1140,0
10321040,c1ccc(cc1)-c2ccccc2CC(C(=O)O)C(=O)O,Inactive,19,19.4361,12,17.220898,252.8485325,4,2,7,74.6,270.0892089,3.3,0,0.058823529,295,0
10321041,c1c(c(=O)[nH]c(=O)[nH]1)CS(=O)(=O)Cc2c[nH]c(=O)[nH]c2=O,Inactive,2,2.57619,12,23.88007,256.2220604,2,4,4,173.96,314.032105,-1.422,0,0.064516129,394,0
10321042,CN(C)c1ccc(cc1)C2N(CCCN2C(C#N)c3ccc(cc3)N(C)C)C(C#N)c4ccc(cc4)N(C)C,Inactive,6,6.00131,18,53.855073,522.6054903,7,0,14,63.78,521.3266942,4.777,0,0.153846154,982,0
10321043,CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)Cc4ccccc4)NC(=O)C5CN(C6Cc7c[nH]c8cccc(c78)C6=C5)C,Inactive,6,6.96632,15,50.312245,517.7061706,9,3,7,118.21,581.2638192,2.338,0,0.179487179,1319,0
10321044,C[N+]1(CC2CCC(C1)CC2)CCC(=O)c3ccco3,Inactive,0,0.613912,5,31.750968,259.3089035,1,0,5,30.21,262.180704,1.567,1,0.255813953,313,0
10321045,C1CC2CCC1CN(C2)CCC(c3ccccc3)c4ccccc4,Active,56,56.9339,12,33.683003,330.3162783,1,0,5,3.24,319.2299999,5.255,0,0.20754717,445,0
10321046,C[N+]1(CCC2CCC(C2)C1)CCC(=O)c3ccccc3,Inactive,1,-1.12546,6,32.021382,282.4741873,1,0,5,17.07,272.2014395,3.078,1,0.239130435,380,0
10321047,C1CC2CCC1CN(C2)CCC(=O)c3cccs3,Active,29,29.1708,5,28.175347,250.4134869,2,0,4,48.55,263.1343853,2.12,0,0.256410256,300,0
10321049,C1CCC(C(C1)C(=O)Nc2nc3ccccc3[nH]2)C(=O)O,Active,28,28.5466,9,23.140519,252.6690605,5,3,4,95.08,287.1269914,2.246,0,0.157894737,369,0
10321050,CC1CCCC2(C1)CC[N+](CC2)(C)CCC[N+](C)(C)C,Inactive,17,17.8286,0,46.821866,319.8012437,0,0,9,0,282.3034992,3.745,2,0.310344828,355,0
10321051,Cn1c2c(c(=O)n(c1=O)C)[nH]c(n2)CCS,Inactive,5,5.5961,9,23.254484,198.1380864,1,1,5,111.48,240.0680966,2.415,0,0.142857143,207,0
10321052,Cn1c2c(c(=O)n(c1=O)C)[nH]c(n2)CSCc3ccccc3,Inactive,6,-6.66716,15,27.627312,270.7481594,1,1,6,97.98,316.0993968,3.866,0,0.105263158,456,0
10321053,Cn1c2c(c(=O)n(c1=O)C)[nH]c(n2)CCCc3ccc(cc3)[N+](=O)[O-],Inactive,11,11.5226,15,27.696519,295.4758748,1,1,8,115.82,343.128054,4.072,0,0.119047619,597,0
10321054,Cn1c2c(c(=O)n(c1=S)C)[nH]c(n2)CCCCc3nc4c([nH]3)c(=O)n(c(=S)n4C)C,Inactive,1,-1.87517,18,40.126554,370.1392607,2,2,9,175.4,446.1307139,6.1,0,0.153846154,800,0
10321055,c1ccc2c(c1)ccc(c2N(Nc3ccc(cc3)S(=O)(=O)O)S(=O)(=O)O)O,Inactive,7,7.72855,16,29.576898,314.9743224,8,4,8,161,410.0242428,1.242,0,0,539,0
10321057,c1ccc2cc(ccc2c1)-c3c(ccc4c3C(=O)c5ccccc5C4=O)C(=O)O,Active,66,66.5208,22,18.178898,333.8242658,4,1,3,71.44,378.0892089,5.929,0,0,591,0
10321058,CC1CC(CC(C1)(c2ccccc2)OCCN3CCCCC3)(C)C,Active,21,21.2999,6,42.158245,352.9763552,2,0,8,12.47,329.2718647,5.65,0,0.271186441,455,0
10321060,CCN1CCCCC(=NO)C(=NO)CCCC1,Inactive,11,11.5306,0,27.123761,249.0496321,1,2,4,68.42,241.179027,1.48,0,0.25,234,0
10321061,CN(Cc1c[nH]c2ccccc21)CC(=O)O,Active,20,-20.9736,9,18.902898,195.9870371,3,2,6,56.33,218.1055277,1.263,0,0.1,235,0
10321063,c1ccc(cc1)N=Nc2c(nc([nH]c2=O)N)C(=O)O,Active,33,33.2739,12,14.394863,223.4621837,6,3,5,133.79,259.0705391,-0.658,0,0,310,0
10321065,c1ccc2c(c1)[nH]c(n2)C(C(C(C(c3nc4ccccc4[nH]3)O)O)O)O,Inactive,11,11.7369,18,34.486554,355.6467727,9,7,11,201.03,450.12092,-0.295,0,0.094339623,590,0
10321066,CCN=C=NCCCN(C)C,Inactive,9,9.96507,0,23.204519,174.6416989,3,0,8,27.96,155.1422475,1.761,0,0.25,139,0
10321068,CC(=O)C1CCC2C1(CC=C3C24C=CC5(C3(CCC(C5)O)C)C(C4C(=O)O)C(=O)O)C,Inactive,3,3.21779,0,37.856624,418.7328475,6,3,9,111.9,428.2198887,2.883,0,0.285714286,548,0
10321069,CC(=C)COc1cc2c(cc1)C3CCC4(C(C3CC2)CC(=NO)C4=O)C,Inactive,0,0.877023,6,32.390589,350.2909738,1,1,6,58.89,353.1990937,4.377,0,0.226415094,592,0
10321070,C[N+](C)(Cc1cc(c(cc1)OC)OC)N,Active,25,-25.4598,6,25.262933,208.5386579,1,1,9,44.48,211.1446528,0.094,1,0.147058824,181,0
10321071,Cc1c(cc(cc1)C(=N[N+](C)(C)C)C)C,Inactive,9,9.09838,6,25.597347,222.9137151,1,0,8,12.36,205.1704737,3.442,1,0.166666667,183,0
10321072,Cc1c(c(=S)nc([nH]1)N)CCC(=O)O,Inactive,16,-16.9348,6,15.443277,193.1018003,4,3,6,124.09,213.0571976,0.489,0,0.12,166,0
10321075,Cn1c2c(c(=S)n(c1=O)C)[nH]c(n2)SCc3cnccc3,Inactive,7,-7.63518,15,25.849691,256.8717477,2,1,5,125.89,319.056152,2.444,0,0.088235294,398,0
10321076,CC(=CCC1=C(C(=O)c2ccccc2C1=O)OCC(=O)O)C,Inactive,18,18.0862,6,22.281312,289.8347438,5,1,8,80.67,300.0997736,2.685,0,0.105263158,326,0
10321077,CC(C)C(C(C)C)(C(C)C)O,Inactive,8,8.64537,0,24.050554,190.3065317,1,1,10,20.23,158.1670653,2.766,0,0.303030303,62,0
10321078,C1CC(=O)N(C1=O)C2C3CC(C2Br)C(C3C(=O)O)C(=O)O,Inactive,6,6.75471,0,22.406898,268.8107873,7,2,6,111.98,359.0004493,-0.592,0,0.257142857,283,0
10321079,CC(=O)CSCc1ccccn1,Inactive,6,6.84469,6,16.583277,168.7140378,2,0,5,55.26,181.056135,0.975,0,0.130434783,150,0
10321080,Cc1cc(nc2ccccc12)SCC(=O)c3ccccc3,Inactive,10,10.2918,16,20.956105,264.6826885,2,0,5,55.26,293.0874351,4.489,0,0.055555556,429,0
10321081,c1ccc(cc1)C(=O)CSc2nc3ccccc3c4ccccc42,Inactive,9,-9.26361,20,20.956105,288.0412663,2,0,4,55.26,329.0874351,5.318,0,0.025641026,507,0
10321082,C(CSC(=S)N)C(=O)O,Inactive,0,0.170319,0,11.370449,138.0627415,3,2,6,120.71,164.9918205,-0.249,0,0.125,76,0
10321083,CC(C)(CC(=O)Nc1ccccc1)C(=O)O,Inactive,17,-17.7101,6,18.974105,217.0369623,4,2,7,66.4,221.1051933,1.14,0,0.129032258,225,0
10321084,c1ccc(cc1)SCCC(=O)NN,Inactive,3,3.37462,6,15.036484,179.710798,3,2,5,80.42,196.067034,1.031,0,0.08,182,0
10321085,CC(C)C(C(=O)O)N=Cc1ccccc1O,Inactive,4,-4.20389,6,18.676105,217.0369623,3,2,8,69.89,221.1051933,1.845,0,0.129032258,206,0
10321086,c1cn(c(=O)nc1N)C2C(C(C(O2)COP(=O)(O)O)O)O,Inactive,9,-9.60978,6,31.172898,254.7373745,9,5,9,187.17,323.051851,-2.643,0,0.142857143,359,0
10321088,Cc1cc(c(cc1)C)C(=N)c2ccccc2Cc3ccccc3,Inactive,12,-12.5384,18,22.957347,303.9309176,1,1,6,23.85,299.1673997,6.822,0,0.068181818,423,0
10321089,c1ccc(cc1)Cc2ccccc2C(=N)c3cc4ccccc4cc3,Inactive,9,9.44908,22,20.770933,309.9935107,1,1,4,23.85,321.1517496,7.214,0,0.022727273,551,0
10321090,Cc1ccccc1C(=N)c2ccccc2Cc3cccc4ccccc43,Inactive,3,3.40804,22,22.957347,327.2894953,1,1,5,23.85,335.1673997,7.651,0,0.042553191,535,0
10321091,Cc1cc(cc(c1)C(=N)c2ccccc2Cc3cccc4ccccc43)C,Inactive,10,10.9524,22,25.143761,344.58548,1,1,6,23.85,349.1830497,8.088,0,0.06,560,0
10321092,Cc1ccc(c2ccccc12)C(=N)c3ccccc3Cc4cccc5ccccc54,Inactive,5,-5.31032,26,25.143761,367.9440577,1,1,5,23.85,385.1830497,8.917,0,0.037735849,688,0
10321094,Cn1c2c(c(=S)n(c1=O)C)[nH]c(n2)SCCN3CCCC3,Inactive,4,-4.73187,9,33.068933,275.6811238,2,1,6,116.24,325.1031022,2.545,0,0.2,403,0
10321095,Cn1c2c(c(=O)n(c1=S)C)[nH]c(n2)SCc3ccccn3,Inactive,6,-6.62388,15,25.849691,256.8717477,2,1,5,125.89,319.056152,3.765,0,0.088235294,398,0
10321096,Cn1c2c(c(=O)n(c1=S)C)[nH]c(n2)SCCN3CCOCC3,Inactive,4,-4.686,9,34.984933,284.4713505,3,1,6,125.47,341.0980168,2.871,0,0.195121951,456,0
10321097,Cn1c2c(c(=S)n(c1=O)C)[nH]c(n2)SCCN3C(=O)c4ccccc4C3=O,Inactive,13,13.3595,15,30.612105,326.0067635,4,1,6,150.38,401.0616313,3.11,0,0.095238095,627,0
10321098,Cn1c2c(c(=S)n(c1=O)C)[nH]c(n2)SCCCc3ccccc3,Inactive,6,-6.18022,15,29.995726,297.7629414,1,1,7,113,346.0922032,4.412,0,0.12195122,518,0
10321099,C1CC(N(C1)Cc2c[nH]c3ccccc32)C(=O)O,Inactive,17,-17.15,9,21.089312,218.2225477,3,2,4,56.33,244.1211778,1.872,0,0.147058824,281,0
10321100,c1cc(c(cc1Cc2nccc3cc(c(cc32)O)O)O)O,Inactive,17,17.2865,16,15.531691,240.588834,1,4,6,93.81,283.0844579,2.846,0,0.029411765,384,0
10321101,CC1CCC2C(C3(C(CC4(C5CCC6C7(C5(CC4(C3CN2C1)O)OC6(C(CC7)O)O)C)O)O)O)(C)O,Inactive,12,12.8716,0,50.903901,470.3714065,9,7,10,154.08,509.2988673,0.855,0,0.341772152,758,0
10321102,CC(CN(C)C)C(C#N)(c1ccccc1)c2ccccc2,Inactive,3,3.29644,12,26.690554,291.5691,2,0,8,27.03,278.1782987,4.022,0,0.139534884,268,0
10321988,Cc1nc2c(cc(cc2)OCCOc3cc4c(cc3)nc(cc4N)C)c(c1)N,Active,38,38.8807,20,29.202554,331.2451929,4,2,9,96.28,374.1742759,2.866,0,0.08,816,0
10321989,c1ccc(cc1)CC2=C(c3ccccc3C(=O)C2=O)O,Inactive,9,9.04559,12,15.034484,246.361373,3,1,3,54.37,264.0786442,3.069,0,0.03125,332,0
50104855,CN(C)c1ccc(cc1)/C=C\2/c3ccccc3NC2=O,Inconclusive,10,14.1254,12,21.089312,253.4108987,3,1,4,32.34,264.1262631,3.31,0,0.055555556,372,0
50104862,CC#C[C@@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CCC23)c5ccc(cc5)N(C)C)C)O,Inactive,0,,6,41.200245,444.9432633,3,1,6,40.54,429.2667794,4.656,0,0.23880597,653,0
50104865,CCCCCCCC/C=C\CCCCCCCC(=O)NCCO,Inconclusive,10,35.4813,0,44.253073,377.7804474,3,2,19,49.33,325.2980795,7.273,0,0.274193548,697,0
50104867,c1ccc2c(c1)-c3n[nH]c4cccc(c43)C2=O,Inactive,0,,15,10.363656,178.2664862,2,1,0,45.75,220.0636629,3.821,0,0,221,0
50104869,CC(C(C)(C)C)N=C(NC#N)Nc1ccncc1,Inactive,0,,6,25.390933,249.312849,5,2,9,73.1,245.1640456,2.191,0,0.162162162,255,0
50104873,Cc1c(cc(c(=O)[nH]1)C#N)-c2ccncc2,Inactive,0,,12,13.436863,201.1841945,2,1,2,69.54,211.0745619,1.542,0,0.04,207,0
50104878,c1ccc(cc1)NC(=O)c2c(ccc(c2)[N+](=O)[O-])Cl,Inactive,0,,12,13.132863,229.3749401,2,1,5,72.24,276.0301698,3.507,0,0,308,0
50104882,CC#CCOC(=O)c1c(nc2c(c1N)c3c(s2)CC(CC3)O)C,Inactive,0,,9,25.491726,292.1368349,5,2,6,113.68,330.1038134,1.728,0,0.170731707,466,0
50104883,CC(C)(C)c1cc(cc(c1O)C(C)(C)C)CC(C)(C)CO,Inconclusive,10,35.4813,6,34.982624,323.5947852,1,2,15,40.46,292.2402303,5.225,0,0.245283019,271,0
50104885,CC(C)(C)c1cc(cc(c1O)C(C)(C)C)CC(C)(C)C=O,Inconclusive,10,35.4813,6,33.75421,320.9583265,1,1,14,37.3,290.2245802,5.332,0,0.235294118,271,0
50104887,CC[C@H](C)C(=O)O[C@H]1CCC=C2C1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@@H](CC(=O)O3)O,Inactive,0,,0,42.917038,402.7000277,5,1,11,72.83,390.2406242,4.07,0,0.274193548,588,0
50104889,C1C=C(NC(=O)N1c2ccccc2O)c3cc(ccc3)[N+](=O)[O-],Inactive,0,,12,19.065691,270.8458957,3,2,5,95.71,311.0906059,2.725,0,0.027777778,457,0
50104896,c1ccc2c(c1)C(=O)C(=C(C2=O)SCCO)SCCO,Inactive,0,,6,21.780898,271.4475288,4,2,8,125.2,310.0333509,1.286,0,0.117647059,292,0
50104901,CCCCNc1c2cnn(c2nc(c1C(=O)OCC)C)CC,Inconclusive,10,22.3872,9,33.070968,287.164496,5,1,12,69.04,304.189926,3.951,0,0.195652174,342,0
50104903,CCCN(CC1CC1)c2nc(nc(c2Cl)Nc3c(cc(cc3Cl)Cl)Cl)C,Inconclusive,10,14.1254,12,28.82414,350.0273656,4,1,13,41.05,432.0442074,6.928,0,0.173913043,515,0
50104906,Cc1c(c(c(c(c1O)C(=O)C)O)Cc2c(c3c(c(c2O)C(=O)/C=C/c4ccccc4)OC(C=C3)(C)C)O)O,Inactive,0,,18,34.441796,481.3580132,2,5,15,144.52,516.1784179,5.804,0,0.090909091,934,0
50104912,Cn1cc(c2ccccc21)C3=C(C(=O)NC3=O)c4c(cc(cc4)Cl)Cl,Active,88,2.5119,15,18.514484,298.6858541,3,1,5,51.1,370.027583,4.659,0,0.027027027,460,0
50104914,c1ccc(c(c1)C2=C(C(=O)NC2=O)Nc3cc(c(cc3)O)Cl)[N+](=O)[O-],Inactive,0,,12,15.84407,292.2107315,4,3,7,121.57,359.0308981,3.256,0,0,461,0
50104919,c1cc(cc(c1)F)/C=N/N=C/c2cc(ccc2)F,Inactive,0,,12,14.65807,217.2242946,2,0,5,24.72,244.0812048,5.058,0,0,338,0
50104921,c1ccc2c(c1)c(nn2Cc3c(cc(cc3)Cl)Cl)C(=O)O,Inactive,0,,15,14.71007,247.1312917,3,1,6,55.12,320.0119329,4.44,0,0.032258065,360,0
50104927,CN(CCOc1ccc(cc1)C[C@@H](C(=O)O)Nc2ccccc2C(=O)c3ccccc3)c4ccccn4,Inactive,0,,24,39.495003,465.6509283,6,2,14,91.76,495.2158064,4.25,0,0.075757576,1288,0
50104929,CN1CCc2ccccc2Cc3c(CC1)c4ccccc4[nH]3,Active,42,8.9125,15,26.690554,275.8886259,1,1,1,19.03,290.1782987,3.926,0,0.136363636,359,0
50104932,CC(C)(C(=O)O)Sc1ccc(cc1)CCN(CCCCC2CCCCC2)C(=O)NC3CCCCC3,Inactive,0,,6,57.123522,515.8615678,5,2,15,94.94,502.3229143,7.904,0,0.259259259,1027,0
50104934,Cc1c(n2cccc(c2n1)OCc3ccccc3)CC#N,Inactive,0,,15,22.274105,250.8712003,2,0,5,50.32,277.1215121,3.411,0,0.083333333,410,0
50104937,CC(C)c1nn2ccccc2c1C(=O)C(C)C,Inactive,0,,9,22.615726,221.7887797,2,0,7,34.37,230.1419132,2.648,0,0.171428571,189,0
50104939,c1coc(c1)-c2nn3c(n2)c4c(ccc(c4)Cl)nc3N,Inactive,0,,18,15.041656,198.2718499,4,1,3,82.24,285.0417376,2.534,0,0,318,0
50104943,CC(C)(C)c1ccc(cc1)S(=O)(=O)/C=C/C#N,Inconclusive,10,35.4813,6,23.534105,241.4152856,3,0,6,66.31,249.0823497,3.198,0,0.125,253,0
50104947,CC1(C(=O)N(C(=O)N1)c2cc(c(cc2)[N+](=O)[O-])C(F)(F)F)C,Inactive,0,,6,20.35307,251.0304686,4,1,9,92.55,317.0623405,2.272,0,0.125,322,0
50104959,c1ccc2c(c1)ccc(n2)COc3cccc(c3)Nc4ccccc4C(=O)O,Inactive,0,,22,24.531726,330.0649664,4,2,7,71.45,370.1317424,5.095,0,0.02173913,732,0
50104963,c1ccc2c(c1)c(c([nH]2)O)-c3c(c4ccccc4[nH]3)N=O,Inactive,0,,18,14.303277,219.1089836,0,3,3,81.24,277.0851266,4.579,0,0,334,0
50104972,c1ccc(cc1)N2c3ccccc3C(C2=O)(Cc4ccncc4)Cc5ccncc5,Inactive,0,,24,28.535347,360.3763097,4,0,5,46.09,391.1684623,3.801,0,0.058823529,567,0
50104985,CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCCC3[C@@]2(O1)O)Cc4ccccc4)NC(=O)[C@@H]5C[C@H]6[C@@H](Cc7c[nH]c8cccc6c78)N(C5)C,Inactive,0,,15,67.720315,625.666746,12,4,11,180.96,707.2988844,2.111,0,0.2,1361,0
50105027,CCN\1c2c(ccc(c2)OC)S/C1=C\C(=O)C,Inactive,0,,6,23.532105,231.6952856,2,0,6,54.84,249.0823497,2.959,0,0.125,234,0
50105176,CC(=O)CCCCn1c(=O)c2c(ncn2C)n(c1=O)C,Inactive,0,,9,29.811726,254.9667689,2,0,8,78.89,278.1378904,2.008,0,0.184210526,336,0
50105220,C1CCC(CC1)C(=O)N2CC3c4ccccc4CCN3C(=O)C2,Inactive,0,,6,32.112968,303.2460121,4,0,1,40.62,312.183778,2.528,0,0.234042553,438,0
50105222,CCCC(C)(COC(=O)N)COC(=O)NC(C)C,Inactive,0,,0,31.984968,267.989784,6,2,13,90.65,260.1736072,2.105,0,0.238095238,261,0
50105228,CC(C)(C)c1ccc(cc1)C(CCCN2CCC(CC2)C(c3ccccc3)(c4ccccc4)O)O,Active,90,0.3981,18,46.801487,484.7512172,3,2,14,43.7,471.3137296,7.105,0,0.184210526,1092,0
50105230,CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@@]5(C4[C@H](C[C@@]3([C@@]2(O1)C(=O)CO)C)O)C,Inactive,0,,0,42.917038,421.3693062,6,2,9,93.06,430.2355388,1.914,0,0.292307692,696,0
50105240,CCc1cccc2c1[nH]c3c2CCOC3(CC)CC(=O)O,Inactive,0,,9,26.491347,267.903968,3,2,7,62.32,287.1521435,2.771,0,0.19047619,310,0
50105254,CC(Cc1cc(c(cc1)O)O)C(C)Cc2cc(c(cc2)O)O,Inactive,0,,12,24.050554,292.7134192,0,4,11,80.92,302.1518092,5.488,0,0.136363636,456,0
50105263,COc1c(cc(cc1)C2CC(=O)NC2)OC3CCCC3,Inactive,0,,6,28.407347,264.1444421,2,1,5,47.56,275.1521435,1.889,0,0.219512195,340,0
50105276,CC(C)Cc1ccc(cc1)C(C)C(=O)O,Inactive,0,,6,20.635726,217.1824187,2,1,8,37.3,206.1306798,3.641,0,0.181818182,203,0
50105356,c1cc(ccc1/C=C/C(=O)c2c(cc(cc2)O)O)O,Active,84,3.9811,12,14.076484,235.5525479,1,3,6,77.76,256.0735589,3.059,0,0,364,0
50105394,c1cnc(cn1)C(=O)N,Inactive,0,,6,8.404035,103.0145957,4,1,1,68.87,123.0432618,-1.506,0,0,69,0
50105397,Cn1cnc2c1c(=O)n(c(=O)n2C)C,Inactive,0,,9,20.10807,162.3330777,1,0,3,61.82,194.0803756,1.552,0,0.125,137,0
50105404,C1C[C@@H](O[C@@H]1CO)n2ccc(nc2=O)N,Inactive,0,,6,19.725691,190.9589876,4,2,4,90.37,211.0956913,0.217,0,0.178571429,212,0
50105410,c1nc(nn1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N,Inactive,0,,5,18.632484,191.3402165,8,4,6,143.72,244.0807695,-2.433,0,0.172413793,243,0
50105414,CC(=O)NCCc1c[nH]c2c1cc(cc2)OC,Inactive,0,,9,21.685312,213.2830217,2,2,6,54.12,232.1211778,1.601,0,0.121212121,269,0
50105421,CC(=O)C(=O)C,Inactive,0,,0,8.475242,90.0479332,2,0,3,34.14,86.03677943,-0.164,0,0.166666667,24,0
50105447,C1[C@@H]([C@H](O[C@H]1n2cc(c(=O)[nH]c2=O)Br)CO)O,Inactive,0,,6,19.787277,216.8262997,3,3,5,104.55,305.9851336,-0.022,0,0.178571429,242,0
50105466,Cn1cnc(c1Sc2ncnc3c2[nH]cn3)[N+](=O)[O-],Inactive,0,,14,19.108449,189.0625322,4,1,5,140.72,277.0381935,0.665,0,0.038461538,273,0
50105470,c1nc(nc(=O)n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N,Inactive,0,,6,19.952484,202.2402165,7,4,6,143.72,244.0807695,-1.815,0,0.172413793,240,0
50105477,c1cc(ccc1O)O,Inactive,0,,6,6.559242,98.74698505,0,2,2,40.46,110.0367794,1.21,0,0,58,0
50105490,CC(=O)Oc1ccccc1C(=O)O,Inactive,0,,6,12.577656,162.9424749,3,1,5,63.6,180.0422587,1.422,0,0.047619048,123,0
50105505,c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)N=CN2,Inactive,0,,6,21.251242,203.8499022,7,2,3,135.45,294.9488254,0.161,0,0,194,0
50105510,C1=CC(=O)C=CC1=O,Inactive,0,,0,6.288828,107.0105264,2,0,0,34.14,108.0211294,-0.228,0,0,58,0
50105533,c1n[nH]c2c1c(=O)[nH]cn2,Inactive,0,,9,7.970828,101.6548972,2,2,0,74.43,136.0385107,0.629,0,0,79,0
50105542,c1cc2c(c3c(cccn3)cc2)nc1,Inactive,0,,14,11.385656,149.8772076,2,0,0,25.78,180.0687483,2.228,0,0,170,0
50105548,CC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)NC2CCCCC2,Inactive,0,,6,31.57614,294.8644685,6,2,5,100.72,324.1143781,2.96,0,0.166666667,452,0
50105550,CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([C@H]3C[C@@H]2[C@@H]1C(=O)OC)[nH]c5c4ccc(c5)OC)OC(=O)c6cc(c(c(c6)OC)OC)OC,Active,88,0.7943,15,61.69628,549.8626316,6,1,16,117.78,608.2733809,3.631,0,0.202380952,1423,0
50105556,c1ccc(c(c1)O)O,Inactive,0,,6,6.559242,98.74698505,0,2,2,40.46,110.0367794,1.371,0,0,54,0
50105574,c1c(c(=O)[nH]c(=O)[nH]1)F,Inactive,0,,6,7.718621,103.1160951,0,2,1,65.72,130.0178556,-0.018,0,0,67,0
50105578,c1ccc(cc1)C(=O)N,Inactive,0,,6,7.950449,115.6130445,2,1,1,43.09,121.0527638,0.909,0,0,69,0
50105583,c1ccc(c(c1)C(c2ccc(cc2)Cl)C(Cl)Cl)Cl,Active,44,5.6234,12,12.61207,249.2128449,0,0,7,0,317.953661,5.995,0,0.071428571,258,0
50105597,CC(C)C(=O)Nc1cc(c(cc1)[N+](=O)[O-])C(F)(F)F,Inactive,0,,6,18.508277,228.9404144,2,1,10,72.24,276.0721769,2.639,0,0.133333333,263,0
50105615,CC(C)c1c(c(ccc1)C(C)C)O,Inactive,0,,6,19.677726,193.7326661,0,1,7,20.23,178.1357652,4.004,0,0.193548387,119,0
50105616,Cc1cc(c2c(c1)C(=O)c3cc(cc(c3C2=O)O)O)O,Inactive,0,,12,12.84807,231.9863159,2,3,4,94.83,270.0528234,2.327,0,0.033333333,276,0
50105619,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCc4c3ccc(c4)O,Inactive,0,,6,26.236968,269.2294245,1,2,3,40.46,272.17763,4.232,0,0.272727273,336,0
50105634,C1CNP(=O)(OC1)N(CCCl)CCCl,Inactive,0,,0,30.232105,207.0952551,4,1,7,51.38,260.0248197,0.835,0,0.24137931,149,0
50105666,C=CCN1CC[C@]23[C@@H]4/C(=N/NC(=O)c5ccccc5)/CC[C@]2([C@H]1Cc6c3c(c(cc6)O)O4)O,Active,45,3.1623,12,35.030589,406.7363659,5,3,6,94.39,445.2001563,2.582,0,0.166666667,834,0
50105687,CC(C)(c1ccc(cc1)C(CCCN2CCC(CC2)C(c3ccccc3)(c4ccccc4)O)O)C(=O)O,Inactive,0,,18,45.573073,499.6952119,5,3,15,81,501.2879087,5.639,0,0.171052632,1213,0
50105701,CCn1cc(c(=O)c2cc3c(cc21)OCO3)C(=O)O,Inactive,0,,10,19.753277,224.5640242,2,1,4,77.76,261.0637225,3.478,0,0.1,256,0
50105706,c1ccnc(c1)-c2ccccn2,Inactive,0,,12,11.385656,141.1781558,2,0,1,25.78,156.0687483,1.636,0,0,140,0
50105717,CC(=O)N,Inactive,0,,0,5.764035,60.29895616,2,1,1,43.09,59.03711378,-0.808,0,0.111111111,9,0
50105722,C(C(=O)O)ON,Inactive,0,,0,14.233277,179.5263456,4,4,8,145.1,218.0305638,-2.742,0,0.083333333,31,0
50105723,CCN(CC)CCNC(=O)c1ccc(cc1)NC(=O)C,Inconclusive,10,14.1254,6,31.872968,305.8957364,5,2,10,61.44,313.1557047,1.892,0,0.155555556,393,0
50105725,CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1CO,Inactive,0,,0,43.116245,393.8557459,6,4,16,118.97,385.2576712,1.33,0,0.258064516,535,0
50105728,c1ccc(cc1)Nc2ccccc2C(=O)O,Inactive,0,,12,13.643277,197.0133441,3,2,4,49.33,213.0789786,3.278,0,0,217,0
50105731,c1cc(ccc1CSc2nc(nc3c2ncn3[C@H]4[C@@H]([C@H]([C@H](O4)CO)O)O)N)[N+](=O)[O-],Inconclusive,10,19.9526,15,30.409726,336.6016384,8,4,11,207.98,434.1008533,0.751,0,0.125,787,0
50105733,Cn1c2c(c(=O)n(c1=O)C)[nH]cn2,Inactive,0,,18,40.628968,355.2161346,4,4,7,197.4,420.1981992,2.012,0,0.111111111,122,0
50105734,Cc1cn(c(=O)[nH]c1=O)[C@H]2C[C@H]([C@H](O2)CO)N=[N+]=[N-],Inactive,0,,6,21.343691,233.7658019,4,2,5,96.68,267.0967539,-0.12,0,0.1875,297,0
50105735,C1CCN(C1)CCOC(=O)Cc2cc(c(cc2)Cl)Cl,Inactive,0,,6,28.380933,336.5772578,7,2,11,104.14,391.0589427,2.685,0,0.159090909,375,0
50105736,CN(C)c1nc(c(nc1Cl)C(=O)N=C(N)N)N,Inconclusive,10,17.7828,6,19.969691,235.2317259,8,3,8,136.51,293.0558634,1.065,0,0.064516129,227,0
50105739,C1CSC2=N[C@H](CN21)c3ccc(cc3)Br,Active,42,11.2202,6,22.997691,273.1196595,6,2,5,115.5,371.97794,2.579,0,0.117647059,231,0
50105740,CCN(CC)CCCCCCCCOC(=O)c1cc(c(c(c1)OC)OC)OC,Active,42,11.2202,6,52.563866,433.9812471,3,0,21,57.23,431.243851,5.216,0,0.223880597,794,0
50105745,CC(C[N+](C)(C)C)OC(=O)C,Inactive,0,,0,25.191726,196.6326171,2,0,9,26.3,195.1026065,0.875,0,0.233333333,94,0
50105750,C[N+]1(C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3)C,Inactive,0,,6,33.937382,326.576489,3,1,8,46.53,383.1096058,2.487,0,0.224489796,414,0
50105754,c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCc2cnc3c(n2)c(nc(n3)N)N,Inactive,0,,16,30.01814,370.3349599,13,6,13,219.33,440.1556657,-3.231,0,0.076923077,986,0
50105756,C1CCc2nc3ccccc3c(c2C1)N,Inconclusive,22,3.1623,10,17.478105,207.1136361,2,1,1,38.91,234.0923762,2.738,0,0.129032258,189,0
50105759,c1nc2c(n1COCCO)nc([nH]c2=O)N,Inactive,0,,9,19.519277,182.1200646,5,3,6,119.05,225.0861892,-0.749,0,0.111111111,239,0
50105762,CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3,Active,42,14.1254,12,68.657936,625.1072431,12,4,16,182.52,676.3029667,1.892,0,0.210526316,393,0
50105763,CC(=O)NCCc1c[nH]c2c1cc(cc2)O,Inactive,0,,9,17.582898,195.9870371,2,3,5,65.12,218.1055277,1.28,0,0.1,239,0
50105766,CCN(c1nc(c(nc1Cl)C(=O)N=C(N)N)N)C(C)C,Inconclusive,10,35.4813,6,25.015726,263.3521533,8,3,11,136.51,299.1261359,1.859,0,0.131578947,298,0
50105769,CC1(O[C@@H]2[C@H](C(O[C@@H]2O1)[C@@H](CO)O)OCCCN(C)C)C,Inactive,0,,0,40.673796,313.4929729,7,2,13,80.62,341.1605153,-0.329,0,0.28,350,0
50105770,CC(C)CN(C)c1nc(c(nc1Cl)C(=O)N=C(N)N)N,Active,46,1.9953,6,25.015726,263.3521533,8,3,11,136.51,299.1261359,1.631,0,0.131578947,322,0
50105772,CN1CCC=C(C1)C(=O)OC,Inactive,0,,0,21.448898,185.7122509,3,0,4,29.54,235.0207908,1.022,0,0.192307692,101,0
50105775,C(=NN)(N)N,Inactive,0,,0,17.820898,196.6324405,12,8,8,263.82,246.0858719,-4.502,0,0,19,0
50105776,C(CCCC(=O)O)CCCC(=O)O,Inactive,0,,0,19.407312,194.1083097,4,2,10,74.6,188.104859,1.713,0,0.24137931,188,0
50105779,C[N+]1(C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3)C,Inactive,0,,6,34.831382,342.0238517,3,1,10,112.73,366.1790866,1.618,0,0.211538462,414,0
50105781,c1cc(c(cc1C(=C2C=CC(=O)C(=C2)C(=O)O)c3cc(c(cc3)O)C(=O)O)C(=O)O)O,Inactive,0,,12,19.136898,375.0368216,7,5,10,169.43,422.063782,3.806,0,0,525,0
50105783,c1ccc2c(c1)nnn2N,Inactive,0,,9,6.559242,99.26065508,3,1,1,56.73,134.0592462,-0.046,0,0,83,0
50105785,CCCCCCCCCC[Si](C)(C)CCC(=O)NC(Cc1ccc(cc1)C)c2ccccc2,Inactive,0,,12,67.478729,517.7637002,2,1,20,29.1,465.3426917,10.194,0,0.2125,1087,0
50105787,CC(=O)SCC[N+](C)(C)C,Inactive,0,,0,23.369312,189.0554298,1,0,8,42.37,197.0641128,0.81,0,0.222222222,87,0
50105788,CCS(=O)(=O)Nc1cccc(c1)C(=C2CCCCC2)c3cnc[nH]3,Inconclusive,10,14.1254,11,34.259761,314.2758117,4,2,6,83.23,345.151098,3.689,0,0.14893617,441,0
50105792,C(CCN=C(N)N)CN=C(N)N,Inactive,0,,0,26.153726,235.2663999,10,6,11,211.78,270.1110241,-2.946,0,0.114285714,156,0
50105795,c1cc2c(ccc3c2c(c1)C(=O)NC3=O)N,Active,44,5.0119,10,10.661656,178.357661,4,2,1,72.19,212.0585775,1.441,0,0,174,0
50105799,CC12CCC(=O)C(=C1CCC3C2CCC4(C3CCC4=O)C)O,Inactive,0,,0,30.339382,306.2156358,3,1,3,54.37,302.1881947,2.954,0,0.3125,366,0
50105801,c1cc(ccc1C(=N)N)N,Inactive,0,,6,11.545277,176.3513911,3,3,3,75.89,207.0330027,1.839,0,0,88,0
50105803,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCC(=O)O,Inactive,0,,0,40.838245,410.6168086,4,2,18,66.4,361.261694,7.521,0,0.196721311,878,0
50105807,CN1CCc2cccc-3c2C1Cc4c3c(c(cc4)O)O,Inconclusive,10,14.1254,12,22.077726,267.8883504,1,2,3,43.7,303.1026065,3.369,0,0.128205128,278,0
50105813,C1[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)OP(=O)(O1)O,Inactive,0,,9,32.584484,227.29705,10,3,4,164.65,329.0525197,-2.486,0,0.147058824,384,0
50105815,CC1CCN=C(S1)N,Inactive,0,,0,15.385277,144.3135354,2,1,2,63.68,166.033147,1.125,0,0.2,54,0
50105816,CNC(=O)[C@@H]1[C@@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O,Inactive,0,,9,24.118898,227.902088,9,4,6,148.41,294.1076529,-1.041,0,0.142857143,347,0
50105817,Cn1c2c(nc1-c3ccc(cc3)S(=O)(=O)O)n(c(=O)n(c2=O)CC=C)C,Inactive,0,,15,33.143312,311.7783654,4,1,7,124.57,376.0841406,2.449,0,0.071428571,536,0
50105825,CC(=O)NCCc1cc(c(cc1)O)O,Inactive,0,,6,15.829691,185.0814518,2,3,6,69.56,195.0895433,0.927,0,0.111111111,193,0
50105828,C1CCC(CC1)N=C(NC23CC4CC(C2)CC(C4)C3)N5CCOCC5,Active,42,11.2202,0,45.651452,372.9014174,4,1,4,36.86,381.2546905,5.649,0,0.322580645,461,0
50105830,C(=NN)(N)N,Inactive,0,,0,6.092449,90.97055193,4,3,3,90.42,110.0359239,-0.857,0,0,19,0
50105831,C1CCCN(CC1)c2nc(c(nc2Cl)C(=O)N=C(N)N)N,Active,42,8.9125,6,25.015726,268.2916792,8,3,6,136.51,311.1261359,1.895,0,0.153846154,363,0
50105833,c1ccc(cc1)CN(Cc2ncc[nH]2)c3ccccc3,Active,42,11.2202,17,24.057726,268.4849587,2,1,5,31.92,299.1189253,4.113,0,0.051282051,318,0
50105834,C[C@H]1C2Cc3c([C@@]1(CCN2CC=C)C)cc(cc3)O,Inactive,0,,6,28.636968,287.6274998,1,1,5,23.47,293.1546421,3.62,0,0.204545455,289,0
50105835,CC1C2Cc3c(C1(CCN2CC=C)C)cc(cc3)O,Inactive,0,,6,28.636968,287.6274998,1,1,5,23.47,293.1546421,3.62,0,0.204545455,289,0
50105838,Cc1c(c2c(n1C(=O)c3ccccc3)ccc(c2)OC)CC(=O)O,Inactive,0,,15,24.396519,289.8403292,3,1,7,68.53,323.115758,2.796,0,0.073170732,421,0
50105840,c1(c(nc(c(n1)Cl)N)N)C(=O)N=C(N)N,Inactive,0,,6,12.956863,200.6397567,8,4,6,159.29,265.0245633,0.039,0,0,179,0
50105841,CN(C)CCC=C1c2ccccc2CCc3ccccc31,Inconclusive,10,19.9526,12,28.636968,311.9158509,1,0,5,3.24,313.1597274,5.438,0,0.130434783,331,0
50105844,C[N+](C)(CCC(=O)CC[N+](C)(C)c1ccc(cc1)CC=C)c2ccc(cc2)CC=C,Inactive,0,,12,47.779866,491.7709004,1,0,16,17.07,564.135088,6.587,0,0.142857143,915,0
50105846,c1cc(ccc1CCNc2ncnc3c2ncn3C4C(C(C(O4)CO)O)O)N,Inactive,0,,15,31.906554,320.4446043,9,5,10,151.57,386.1702532,0.097,0,0.14,741,0
50105848,CCCCc1c(c2ccccc2o1)C(=O)c3cc(c(c(c3)I)OCCN(CC)CC)I,Active,93,0.0794,15,47.16621,461.7835988,2,0,16,42.68,681.0003675,8.426,0,0.161290323,792,0
50105851,c1nc2c(c(n1)N)ncn2[C@H]3[C@@H]([C@H]([C@H](O3)CO)O)O,Inconclusive,10,0.0224,9,21.407691,202.2458019,8,4,6,139.54,267.0967539,-1.417,0,0.15625,288,0
50105852,CCC1(CCC(=O)NC1=O)c2ccc(cc2)N,Inactive,0,5.0119,6,19.407312,224.1830217,4,2,4,72.19,232.1211778,1.34,0,0.151515152,237,0
50105854,CCn1c2c(c(=O)n(c1=O)CC)[nH]c(n2)-c3ccccc3,Inconclusive,10,35.4813,15,25.347312,252.2391353,1,1,5,72.68,284.1273258,4.346,0,0.108108108,345,0
50105855,CN1C2CCC1CC(C2)OC(c3ccccc3)c4ccccc4N,Inconclusive,10,11.2202,12,31.659382,315.511296,3,1,6,38.49,322.2045135,3.464,0,0.18,430,0
50105860,C[C@]12CCC3C([C@@H]1CC[C@@H]2O)CCC4[C@@]3(CC[C@H](C4)O)C,Inactive,0,,0,34.982624,305.3347852,2,2,4,40.46,292.2402303,4.907,0,0.358490566,349,0
50105864,Cn1c2c(c(=O)n(c1=O)C)[nH]c(n2)-c3ccc(cc3)S(=O)(=O)O,Inactive,0,,15,27.450484,262.5268702,4,2,5,135.43,336.0528405,2.224,0,0.057142857,428,0
50105866,CN1CCC=C(C1)C(=O)OCC#C,Inconclusive,10,35.4813,0,21.448898,215.0313027,3,0,4,29.54,259.0207908,1.29,0,0.178571429,159,0
50105867,c1ccc(cc1)CCCCOc2c3ccc(=O)oc3cc4c2cco4,Inconclusive,10,22.3872,19,26.383726,301.0790795,0,0,6,52.58,334.1205091,5.403,0,0.093023256,615,0
50105876,c1cn2[C@H]3[C@H]([C@H]([C@H](O3)CO)O)Oc2nc1=N,Inactive,0,,6,20.670484,211.160282,5,3,3,100.59,261.0516335,0.967,0,0.172413793,229,0
50105877,CC1=C(C(CC(=O)C1O)(C)C)/C=C/C(=C/C=C/C(=C\C=C\C=C(/C=C/C=C(/C=C/C2=C(C(C(=O)CC2(C)C)O)C)\C)\C)/C)/C,Inactive,0,,0,58.762764,676.56987,4,2,22,74.6,596.3865601,8.156,0,0.166666667,1932,0
50105879,C[C@]12CCC3C([C@@H]1CCC2=O)CCC4[C@@]3(CC[C@H](C4)O)C,Inconclusive,10,25.1189,0,33.75421,302.6983265,2,1,3,37.3,290.2245802,4.3,0,0.352941176,349,0
50105881,CCCn1c2c(c(=O)n(c1=O)CCC)[nH]c(n2)-c3ccc(cc3)S(=O)(=O)O,Inactive,0,,15,36.19614,331.7108087,4,2,9,135.43,392.1154407,3.656,0,0.127659574,565,0
50105886,CN1CCc2c1ccc(c2)NC(=O)Nc3cnccc3,Inactive,0,,12,24.582519,267.2164351,5,2,3,57.26,304.1090888,1.917,0,0.078947368,407,0
50105887,CNC(=O)[C@@H]1[C@@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3NCc4ccc(cc4)N)O)O,Inactive,0,,15,32.431347,328.8049058,10,5,9,160.44,399.1655022,0.315,0,0.12,752,0
50105889,C1C/C(=C\Br)/OC(=O)C1c2cccc3ccccc32,Active,83,5.6234,10,18.375691,244.8316981,2,0,2,26.3,316.0098918,4.379,0,0.09375,315,0
50105895,c1ccc2c(c1)C(=O)N(C2=O)c3c(cc(cc3)N)Cl,Inactive,0,,12,13.494863,225.5242393,4,1,3,63.4,272.0352552,2.505,0,0,288,0
50105899,c1ccc2c(c1)nc3c(n2)[nH]c(=O)[nH]c3=O,Inactive,0,,14,12.435242,165.7592122,2,2,0,91.5,214.0490754,0.416,0,0,217,0
50105901,C[C@H]1CC2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)Cl)C,Inactive,0,,0,34.039003,388.2586521,5,3,9,94.83,408.1703517,1.275,0,0.280701754,530,0
50105902,C[C@H]1CCC/C=C/C2C[C@@H](C[C@]2(C/C=C/C(=O)O1)O)O,Inactive,0,,0,29.110968,287.830826,4,2,3,66.76,280.1674592,2.006,0,0.25,314,0
50105904,COc1ccccc1N2CCN(CC2)CCCCNC(=O)c3cc4ccccc4cc3,Active,87,1.122,16,41.383417,402.9688299,4,1,9,44.81,417.2416272,5.108,0,0.14516129,1025,0
50105907,C1CN=C(N1)c2nc3ccccc3cc2,Inactive,0,,10,16.838484,198.177953,3,1,1,37.28,233.0719751,2.391,0,0.071428571,210,0
50105908,CC(C)(C(=O)O)Oc1ccc(cc1)C2CC2(Cl)Cl,Inactive,0,,6,19.018898,244.0383223,2,1,9,46.53,288.0319997,3.184,0,0.1875,292,0
50105910,CN(C)CC/C=C/1\c2c(cc(cc2)Cl)Sc3ccccc31,Active,86,2.8184,12,25.870933,311.0439735,1,0,6,28.54,351.061526,5.698,0,0.097560976,345,0
50105911,CC(C)C[C@H]1C(=O)N2CCCC2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5Cc6c([nH]c7cccc(c67)C5=C4)Br)C)O,Inactive,0,,9,67.917108,621.5917872,12,4,14,180.96,749.2093965,2.954,0,0.217391304,1223,0
50105912,C[N+](C)(C)CC(=O)O,Inactive,0,,0,16.716484,144.7446632,2,1,6,37.3,153.0556563,-0.234,0,0.19047619,45,0
50105915,C[N+]1(CCc2cc3c(cc2C1C4c5c(c6c(cc5)OCO6)C(=O)O4)OCO3)C,Inactive,0,,12,35.04214,348.9563708,2,0,3,63.22,461.0473995,3.166,0,0.163265306,561,0
50105917,C[N+](C)(C)CCO,Inactive,0,,0,17.944898,142.6634464,1,1,6,20.23,183.0258762,0.013,0,0.227272727,38,0
50105918,c1ccc(cc1)COc2nc(nc3c2[nH]cn3)N,Inactive,0,,15,17.901277,191.6577149,4,2,4,89.71,241.09636,2.016,0,0.034482759,296,0
50105920,C[N+](C)(C)CC=O,Inactive,0,,0,16.716484,135.9544365,1,0,5,17.07,137.0607417,0.18,0,0.2,38,0
50105922,C1CN(CCN1CC(C(c2ccccc2)c3ccccc3)O)c4cc(ccc4)Cl,Active,87,1.5849,18,35.409796,404.8644526,3,1,8,26.71,442.1578689,5.814,0,0.120689655,712,0
50105924,CC(C)(C)[C@@]1(CCN2CC3c4ccccc4CCc5c3c(ccc5)[C@@H]2C1)O,Active,86,1.9953,12,37.382624,385.109542,2,1,5,23.47,397.2172423,5.349,0,0.216666667,503,0
50105925,C(CCl)NC(=O)N(CCCl)N=O,Inactive,0,,0,13.914863,170.756334,3,1,7,61.77,213.0071819,0.886,0,0.19047619,129,0
50105927,CCCCCCCCCCCCCCC/C=C/[C@H]([C@H](NC(=O)CCCCCCCCCCCCC)OC)O,Inactive,0,,0,107.388665,853.3791918,4,2,44,58.56,709.7311959,22.108,0,0.296551724,1786,0
50105928,CC(=O)NBr,Inactive,0,,0,7.280828,79.58257514,2,1,2,29.1,136.9476258,0.592,0,0.111111111,19,0
50105933,CN1C2CCC1CC(C2)OC(c3ccccc3)c4ccccc4,Active,87,1,12,42.075003,375.2466832,5,1,7,75.22,403.1817294,3.444,0,0.175438596,413,0
50105934,CN(CCCl)Cc1cc(c(c(c1)Cl)NC2=NCCN2)Cl,Inactive,0,,6,27.490933,324.4008037,4,2,10,39.66,406.005235,4.222,0,0.146341463,374,0
50105935,C[N+](C)(C)CCOC(=O)CBr,Inactive,0,,0,23.202105,202.6928026,2,0,9,26.3,302.9469529,1.328,0,0.222222222,111,0
50105941,C1CN1c2c(cc(c(c2)C(=O)N)[N+](=O)[O-])[N+](=O)[O-],Inactive,0,,6,13.535656,200.7268251,3,1,6,132.38,252.0494694,0.692,0,0.076923077,218,0
50105943,CN(C)CCC(c1ccc(cc1)Br)c2ccccn2,Inconclusive,10,3.9811,12,31.649761,369.2296104,6,2,12,90.73,434.0841193,2.998,0,0.1,279,0
50105946,c1ccc(cc1)C(=N)N,Inactive,0,,6,9.598863,141.5871045,2,2,2,49.87,156.045426,2.144,0,0,69,0
50105948,COc1ccccc1N2CCN(CC2)CCN3C(=O)CC4(CCCC4)CC3=O,Active,65,1.122,6,46.687831,422.4560058,5,0,6,53.09,457.1898973,4.165,0,0.222222222,733,0
50105949,CN1CCC(CC1)c2c[nH]c3c2cc(cc3)O,Active,65,1.9953,9,28.606554,317.0607076,5,4,7,113.86,346.1528718,1.593,0,0.127659574,261,0
50105952,c1ccc(cc1)CN=C(N)NC(=O)c2c(nc(c(n2)Cl)N)N,Active,45,5.6234,12,20.836105,290.5458142,8,4,8,145.3,355.0715135,1.367,0,0.026315789,462,0
50105953,C[C@H]1CC2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C,Inactive,0,,0,34.822003,379.1151432,5,3,9,94.83,392.1999022,1.138,0,0.280701754,530,0
50105956,C=CCN1CCc2c(c(c(cc2[C@H](C1)c3ccccc3)O)O)Br,Active,43,7.0795,12,27.517347,335.5564898,1,2,6,43.7,452.9939031,4.879,0,0.111111111,353,0
50105958,C1[C@@H]([C@H](Oc2cc(cc(c21)O)O)c3cc(c(cc3)O)O)O,Inactive,0,,12,17.220898,246.04946,1,5,6,110.38,290.0790382,1.461,0,0.085714286,353,0
50105962,CC(C)COCC(CN(Cc1ccccc1)c2ccccc2)N3CCCC3,Inactive,0,,12,44.558245,403.523235,3,0,12,15.71,402.2437914,5.737,0,0.19047619,538,0
50105965,C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)c4ncccn4,Active,42,14.1254,6,45.898624,394.5957884,7,0,6,69.64,421.2244529,2.889,0,0.245901639,829,0
50105968,C1CCC(CC1)(c2cc3ccccc3s2)N4CCCCC4,Active,64,2.8184,9,33.103382,308.6818077,1,0,2,31.48,335.1474485,5.13,0,0.229166667,333,0
50105972,CN(C)CC[C@@H](c1ccc(cc1)Br)c2ccccn2,Active,42,14.1254,12,31.649761,369.2296104,6,2,12,90.73,434.0841193,2.998,0,0.1,279,0
50105976,CC(COc1ccccc1)N(CCCl)Cc2ccccc2,Active,42,11.2202,12,29.879761,316.3180935,1,0,10,12.47,339.1156697,5.237,0,0.133333333,406,0
50105980,Cc1c(c2c(n1Cc3ccc(cc3)Cl)ccc(c2)OC)CC(=O)O,Inactive,0,,15,24.951726,298.897629,2,1,9,51.46,343.0975211,4.344,0,0.095238095,461,0
50105982,C[n+]1c2c(c3ccc(c(c3c1)OC)OC)ccc4cc5c(cc42)OCO5,Inactive,0,,18,29.321726,312.5869075,0,0,5,40.8,383.0924357,6.129,0,0.088888889,531,0
50105983,CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C,Inactive,0,,0,148.383977,1263.360625,23,5,40,278.8,1201.841368,8.407,0,0.25,3288,0
50105987,C[N+](C)(C)CCOC(=O)N,Inactive,0,,0,21.252105,173.037408,3,1,7,52.32,182.0822054,-0.463,0,0.192307692,87,0
50105994,CN1CCC(=C2c3ccccc3C=Cc4ccccc42)CC1,Active,42,10,12,26.450554,314.2189181,1,0,1,3.24,323.1440774,5.197,0,0.111111111,353,0
50105996,CCCN(CCC)C(=O)Cc1c(nc2n1cc(cc2Cl)Cl)-c3ccc(cc3)Cl,Inactive,0,,15,31.548554,368.3248008,3,0,12,37.61,437.0828454,6.749,0,0.14,537,0
50105998,CC12C3CCC(C1(C(=O)OC2=O)C)O3,Inactive,0,,0,18.866484,174.3349183,4,0,2,52.6,196.0735589,-0.117,0,0.307692308,126,0
50106001,CN(C)CCCN1c2ccccc2Sc3c1cc(cc3)Cl,Active,45,3.9811,12,28.94414,307.3812077,2,0,7,31.78,354.072425,5.435,0,0.119047619,332,0
50106002,CN(C)CCOC(=O)COc1ccc(cc1)Cl,Inactive,0,,6,26.194519,258.6520153,3,0,10,38.77,293.0585488,2.627,0,0.142857143,311,0
50106005,c1cc2c(cc1Cl)[nH]c(=O)o2,Inactive,0,,9,8.326828,127.2578803,0,1,1,46,168.993056,1.613,0,0,107,0
50106007,C1CC1NC(=O)[C@@H]2[C@@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O,Inactive,0,,9,26.305312,250.1375986,9,4,6,148.41,320.123303,-0.927,0,0.179487179,437,0
50106010,CN(C)CCCC1(c2c(CO1)cc(cc2)C#N)c3ccc(cc3)F,Active,42,14.1254,12,31.099554,339.2064892,3,0,8,36.26,404.0899536,4.387,0,0.14893617,423,0
50106013,CC(c1ccccc1)(c2ccc(cc2)Cl)OCCC3CCCN3C,Active,90,0.3162,12,39.02821,437.0739901,6,2,13,87.07,459.1812507,4.779,0,0.14516129,444,0
50106014,CN(C)CCC(c1ccc(cc1)Cl)c2ccccn2,Active,42,14.1254,12,30.779761,365.1570592,6,2,12,90.73,390.1346349,2.822,0,0.1,279,0
50106017,CN(C)CC[C@@H](c1ccc(cc1)Cl)c2ccccn2,Inconclusive,10,15.8489,12,30.779761,365.1570592,6,2,12,90.73,390.1346349,2.822,0,0.1,279,0
50106022,C1CN=C(N1)Nc2c(cccc2Cl)Cl,Inactive,0,,6,14.83207,205.2415108,3,2,4,36.42,264.9940304,3.194,0,0.08,167,0
50106023,c1ccc(cc1)CCOC(=O)/C=C/c2cc(c(cc2)O)O,Inactive,0,,12,20.365312,270.1445171,2,2,8,66.76,284.104859,3.447,0,0.054054054,478,0
50106029,c1cc(ccc1C(c2ccc(cc2)Cl)n3cc[n+](c3)CC(c4c(cc(cc4)Cl)Cl)OCc5c(cc(cc5)Cl)Cl)Cl,Active,43,11.2202,29,33.539761,537.356947,1,0,15,18.04,683.9630071,12.086,0,0.0625,1156,0
50106030,C1CCC(C1)n2cnc3c2ncnc3N,Inactive,0,,9,30.340519,237.8170426,7,2,4,132.37,299.1052104,0.389,0,0.162162162,185,0
50106034,C[N+](C)(C)CC#CCOC(=O)Nc1cc(ccc1)Cl,Inactive,0,,6,26.271726,290.1776006,3,1,8,38.33,316.0745332,2.571,0,0.131578947,363,0
50106039,C1CCN(C1)Cc2nc3ccccc3n2Cc4ccc(cc4)Cl,Active,85,3.9811,15,29.077347,308.5679957,2,0,5,21.06,361.111253,4.732,0,0.133333333,441,0
50106040,CN1C(CCC1=O)c2cnccc2,Inconclusive,10,3.1623,6,17.376484,166.1412999,3,0,2,33.2,176.094963,0.391,0,0.16,150,0
50106045,COc1cccc(c1)C(=O)NCCN2CCN(CC2)c3ccc(cc3)Cl,Inconclusive,10,1,12,34.150968,342.933366,4,1,8,44.81,373.1557047,3.748,0,0.14,727,0
50106049,c1ccc(cc1)C[C@@H](C(=O)CCl)NC(=O)OCc2ccccc2,Inconclusive,10,25.1189,12,24.589726,304.858103,4,1,9,55.4,331.0975211,3.446,0,0.097560976,483,0
50106053,c1nc2c(n1[C@H]3[C@@H]([C@H]([C@H](O3)CO)O)O)nc(nc2N)Cl,Inactive,0,,9,20.734484,217.4568697,8,4,7,139.54,301.0577815,-0.706,0,0.15625,305,0
50106055,CCN(CC)CCCC(C)Nc1c2ccc(cc2ncc1)Cl,Inconclusive,10,35.4813,10,56.238624,435.4795573,11,7,18,203.3,515.1353159,-0.226,0,0.140625,458,0
50106057,c1c([nH]c(cc1=O)C(=O)O)C(=O)O,Inactive,0,,6,9.000035,159.0374926,4,3,4,107.46,183.0167723,0.776,0,0,123,0
50106059,CCN(CCCl)Cc1ccccc1Br,Inactive,0,,6,21.601312,236.9054282,1,0,8,3.24,310.984317,4.271,0,0.161290323,172,0
50106060,CCOC(=O)C12CC1/C(=N/O)/c3ccccc3O2,Inactive,0,,6,19.001691,218.4102562,2,1,5,68.12,247.0844579,1.611,0,0.161290323,262,0
50106062,CC(=O)[C@]1(CC[C@@H]2[C@@]1(CCC3C2C=C(C4=CC(=O)[C@@H]5C[C@H]5[C@]34C)Cl)C)OC(=O)C,Inconclusive,10,35.4813,0,36.913003,399.0674773,4,0,8,60.44,416.1754371,3.282,0,0.293103448,583,0
50106063,CN(C)CCC=C1c2ccccc2C=Cc3ccccc31,Active,43,10,12,26.450554,309.2793922,1,0,5,3.24,311.1440774,5.726,0,0.090909091,331,0
50106064,CC(C[N+](C)(C)C)OC(=O)N,Inactive,0,,0,23.438519,190.3333927,3,1,8,52.32,196.0978555,-0.003,0,0.206896552,94,0
50106067,c1ccc(cc1)-c2cc(=O)c3c([nH]2)nc(cc3)Cl,Inconclusive,10,35.4813,16,13.196863,216.7340126,1,1,2,45.75,256.0403406,4.422,0,0,278,0
50106069,CCOC(=O)C(C)(C)Oc1ccc(cc1)Cl,Inconclusive,10,35.4813,6,21.608105,223.8877286,2,0,9,35.53,242.070972,3.321,0,0.161290323,236,0
50106071,CN(C)CCCN1c2ccccc2CCc3c1cc(cc3)Cl,Active,84,5.0119,12,31.036968,323.4641529,2,0,7,6.48,350.1316541,5.164,0,0.14893617,348,0
50106072,C1CCC(C1)Nc2ncnc3c2ncn3[C@H]4[C@@H]([C@H]([C@H](O4)CO)O)O,Inactive,0,,9,31.473347,276.3692663,8,4,7,125.55,335.1593542,0.305,0,0.222222222,484,0
50106075,CCN(CC)CCOCCOC(=O)C1(CCCC1)c2ccccc2,Active,41,12.5893,6,52.279073,511.6394166,11,4,22,170.9,525.2573964,1.754,0,0.210526316,552,0
50106076,c1ccc(cc1)C(c2ccccc2)(c3ccccc3Cl)n4ccnc4,Active,42,11.2202,23,22.304519,304.2458281,1,0,5,17.82,344.1080262,6.14,0,0.023809524,345,0
50106080,c1cn(c(=O)nc1N)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O,Inactive,0,,6,21.238898,232.3069674,6,4,6,130.83,279.0621982,-0.473,0,0.15625,240,0
50106081,CC1(C2CCC(C1(C)C(=O)O)O2)C(=O)O,Inactive,0,,0,19.136898,195.4816037,5,2,6,83.83,214.0841235,-0.388,0,0.275862069,128,0
50106084,CCNC(=O)[C@@H]1[C@@H]([C@H]([C@@H](O1)n2cnc3c2nc(nc3N)NCCc4ccc(cc4)CCC(=O)O)O)O,Inactive,0,,15,43.64821,453.9963501,12,6,15,197.74,535.1946094,1.732,0,0.149253731,1216,0
50106085,CNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2nc(nc3NCc4ccc(cc4)I)Cl)O)O,Inconclusive,10,22.3872,15,33.821726,358.296015,9,4,10,134.42,544.0122787,2.911,0,0.125,771,0
50106087,C1C[N+](=C(N)N)Cc2ccccc21,Inactive,0,,12,40.321796,398.9220563,8,4,6,198.74,448.1892744,-1.124,0,0.101694915,148,0
50106088,CC(=O)O[C@@H]1[C@@H](Sc2ccccc2N(C1=O)CCN(C)C)c3ccc(cc3)OC,Inactive,0,,12,41.924589,408.5380525,5,0,11,84.38,450.138006,3.351,0,0.140350877,584,0
50106090,c1cc(c(c2c1ccc(=O)o2)O)O,Inactive,0,,10,9.433242,150.5860162,0,2,2,70.67,178.0266087,1.999,0,0,132,0
50106092,C1CCC(CC1)Nc2ncnc3c2ncn3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O,Inactive,0,,9,33.659761,293.665251,8,4,7,125.55,349.1750042,0.874,0,0.229166667,539,0
50106094,CN1CCN(CC1)c2nc3c(ccc(c3)C(F)(F)F)n4c2ccc4,Active,45,3.9811,13,35.742347,371.8252556,7,2,10,98.38,450.1514898,4.331,0,0.113207547,449,0
50106096,C(C1C(C(C([C@H](O1)O)Cl)O)O)O,Inactive,0,,0,14.361277,159.138109,5,4,6,90.15,198.0295011,-1.244,0,0.260869565,108,0
50106100,CN1CCC23CCCCC2C1Cc4c3cc(cc4)OC,Inactive,0,,6,33.609382,299.2760356,1,0,3,12.47,351.1197766,4.462,0,0.255319149,300,0
50106101,Cc1[n+](c2ccccc2c(c1)N)CCCCCCCCCC[n+]3c(cc(c4ccccc43)N)C,Inactive,0,,20,46.36828,499.5676694,2,2,15,59.8,526.2630026,10.71,0,0.157894737,1160,0
50106102,CN(C)CC/C=C/1\c2ccccc2COc3ccccc31,Active,42,10,12,28.366554,303.410093,1,0,5,12.47,315.138992,4.506,0,0.113636364,331,0
50106104,CCC(=O)N1CCN(CC1)C(=O)c2ccccc2,Inactive,0,,6,25.553726,241.4790064,4,0,3,40.62,246.1368278,1.254,0,0.166666667,313,0
50106107,c1cc(cc(c1)Cl)N=C(N)N=C(N)N,Active,42,8.9125,6,13.525277,204.4479788,5,3,6,102.78,247.0391507,0.821,0,0,176,0
50106108,CN1C2CCC1CC(C2)OC(c3ccccc3)c4ccc(cc4)Cl,Active,89,0.5012,12,32.066175,343.49313,2,0,6,12.47,377.1313198,5.415,0,0.18,457,0
50106109,C1CN(C=CC1n2c3ccccc3[nH]c2=O)CCCC(=O)c4ccc(cc4)F,Active,88,0.8913,15,31.789554,350.7524502,2,1,7,58.1,379.1696052,3.904,0,0.12,817,0
50106111,C1CCN(CC1)CCOC(=O)c2c[nH]c3ccccc32,Inconclusive,10,19.9526,9,28.891347,276.5820434,3,1,5,45.33,308.1291556,3.687,0,0.166666667,413,0
50106112,CC(c1ccccc1)(c2ccccn2)OCCN(C)C,Inactive,0,,12,37.741796,378.6686615,7,2,14,99.96,388.199822,1.799,0,0.142857143,296,0
50106113,CC1(CCC=[N+]1[O-])C,Inactive,0,,0,13.643277,117.126436,0,0,3,26.07,113.084064,0.388,0,0.263157895,41,0
50106117,C1CC1c2ccccc2OCC3=NCCN3,Inconclusive,21,14.1254,6,22.900519,229.4403215,2,1,4,33.62,252.1029408,2.735,0,0.176470588,238,0
50106118,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]([C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)[C@H]6CC(=O)OC6)O)CO)O)O)O)O,Inactive,0,,0,56.993522,538.8475224,12,8,14,206.6,586.2989269,-0.342,0,0.32183908,1202,0
50106120,C[C@@]1(C(=O)N2[C@H](C(=O)N3CCCC3[C@@]2(O1)O)Cc4ccccc4)NC(=O)[C@@H]5C[C@H]6[C@@H](Cc7c[nH]c8cccc6c78)N(C5)C,Active,42,11.2202,15,63.347487,591.0747768,12,4,9,180.96,679.2675843,1.456,0,0.191011236,1319,0
50106127,C[C@H]1OC[C@H](O1)C[N+](C)(C)C,Inactive,0,,0,26.149726,196.978351,2,0,6,18.46,287.0382268,0.966,0,0.266666667,102,0
50106128,C[C@H]1C2Cc3c([C@@]1(CCN2CC4CC4)C)cc(cc3)O,Inactive,0,,6,29.310175,271.435958,1,1,5,23.47,271.1936144,3.231,0,0.266666667,328,0
50106134,c1ccc2c(c1)-c3ccccc3[I+]2,Inconclusive,10,35.4813,12,15.925656,190.464474,0,0,0,0,313.9359259,4.392,0,0,144,0
50106135,C[C@]12CCC3C([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O)C,Inactive,0,,0,31.567796,300.0618678,2,1,3,37.3,288.2089301,3.035,0,0.326530612,349,0
50106138,C1CN(CCC1=C(c2ccc(cc2)F)c3ccc(cc3)F)CCN4C(=O)C5C=CC=CC5=NC4=S,Active,49,0.3162,12,37.114175,450.0488794,4,0,7,68,489.1686399,3.7,0,0.116666667,1039,0
50106140,C[C@@H]1O[C@@H](CS1)C[N+](C)(C)C,Inactive,0,,0,26.513726,206.6971483,1,0,6,34.53,303.0153832,1.632,0,0.266666667,102,0
50106143,c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)F,Inactive,0,,6,21.758691,274.4861829,4,3,11,165.43,348.0605082,0.839,0,0.162162162,424,0
50106145,CN(C)CCOC(c1ccccc1)c2ccccc2,Active,43,7.0795,12,28.366554,283.8110411,2,0,8,12.47,291.138992,3.67,0,0.119047619,285,0
50106148,c1ccc(cc1)C2(C(=O)NC(=O)N2)c3ccccc3,Inactive,0,,12,16.354484,227.6091562,4,2,2,58.2,252.0898776,2.653,0,0.032258065,250,0
50106154,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C,Inactive,0,,0,46.821866,362.9658885,0,0,17,0,416.1401734,4.942,0,0.275862069,354,0
50106155,c1c2c(cc(c1Cl)Cl)nc([nH]2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O,Inactive,0,,9,17.854484,234.2696261,5,4,7,98.6,318.0174122,1.014,0,0.15625,333,0
50106158,Cn1cnc2c1c(=O)n(c(=O)[nH]2)C,Inactive,0,,9,16.601656,145.0370931,1,1,2,72.68,180.0647255,0.85,0,0.095238095,124,0
50106161,Cn1c2c(c(=O)n(c1=O)C)[nH]c(n2)C3CCCC3,Inactive,0,,9,25.347312,219.1605575,1,1,3,72.68,248.1273258,3.257,0,0.205882353,251,0
50106163,C=CCN1CCc2c(c(c(cc2C(C1)c3ccccc3)O)O)Cl,Active,44,7.9433,12,26.647347,331.4839386,1,2,6,43.7,409.0444187,4.703,0,0.111111111,353,0
50106164,Cn1c(nc2c1c(=O)n(c(=O)n2C)C)/C=C/c3cc(ccc3)Cl,Active,42,11.2202,15,25.994105,282.109729,1,0,6,61.82,330.0883534,4.399,0,0.078947368,434,0
50106166,c1nc2c(c(n1)N)ncn2[C@@H]3[C@H]([C@@H]([C@@H](O3)COP(=O)(O)OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]4[C@@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O,Inactive,0,,18,93.126659,630.5963092,27,10,24,481.7,887.1279125,-7.59,0,0.107526882,2350,0
50106167,Cc1[n+](c2ccccc2c(c1)N)CCCCCCCCCCCCCC[n+]3c(cc(c4ccccc43)N)C,Active,44,7.0795,20,55.113936,588.8830757,2,2,19,59.8,766.1968435,14.062,0,0.181818182,1556,0
50106168,CN(C)C(=O)/N=N/C(=O)N(C)C,Inactive,0,,0,20.314484,165.9904846,6,0,4,65.34,172.0960256,-1.244,0,0.166666667,122,0
50106171,COC1=C(C(=O)c2ccccc2C1=O)OC,Inactive,0,,6,16.68007,199.8375114,4,0,4,52.6,218.0579088,1.92,0,0.076923077,184,0
50106173,C[N+]1(CCN(CC1)c2ccccc2)C,Inactive,0,,6,25.390933,228.4127615,1,0,3,3.24,318.0592966,2.853,0,0.176470588,183,0
50106174,CC(C)N(CCC(c1ccccc1)(c2ccccn2)C(=O)N)C(C)C,Active,44,5.0119,12,35.301003,348.5845149,4,1,12,59.22,339.2310625,3.489,0,0.166666667,371,0
50106177,CN(c1c(ccc(c1)O)O)N=O,Inactive,0,,6,10.363656,144.1902581,1,2,5,73.13,168.0534921,0.479,0,0.05,110,0
50106179,C[C@@H]1C2[C@@H]([C@H]3C(C(=O)C(=C([C@]3(C(=O)C2=C(c4c1cccc4O)O)O)O)C(=O)N)N(C)C)O,Inactive,0,,6,31.944175,423.7334766,9,6,10,181.62,480.1299434,0.899,0,0.155172414,578,0
50106180,C=CCN1CCc2cccc-3c2C1Cc4c3c(c(cc4)O)O,Inconclusive,10,11.2202,12,25.13414,303.9164122,1,2,4,43.7,373.067741,4.322,0,0.11627907,357,0
50106181,C[N+]1(CCC(CC1)OC(=O)C(c2ccccc2)c3ccccc3)C,Inactive,0,,12,33.937382,356.8580228,2,0,7,26.3,451.1008271,4.692,0,0.156862745,453,0
50106182,CCCN(CCC)CCc1c[nH]c2c1cc(cc2)C(=O)N,Active,83,6.3096,9,36.557003,389.6654217,7,4,14,136.72,403.210721,2.072,0,0.137931034,374,0
50106183,Cc1c([nH]c(=O)[nH]1)C(=O)c2ccc(cc2)SC,Inactive,0,,11,18.634484,222.7596025,1,2,5,91.02,248.0619486,2.39,0,0.068965517,269,0
50106185,CC(C)N(CCC(c1ccccc1)(c2ccccn2)C(=O)N)C(C)C,Active,44,5.0119,12,47.018624,412.1291338,8,4,15,146.79,437.2079578,1.242,0,0.14516129,371,0
50106187,c1cc(c(cc1CN=C(N)NC(=O)c2c(nc(c(n2)Cl)N)N)Cl)Cl,Active,87,1.9953,12,19.489691,320.9679498,8,4,10,145.3,422.9935688,2.611,0,0.026315789,539,0
50106188,c1cc(c(cc1CC(=O)O)O)O,Inactive,0,,6,9.703656,148.282949,2,3,5,77.76,168.0422587,0.798,0,0.05,126,0
50106191,CCCn1c2c(c(=O)n(c1=O)CCC)n(cn2)C,Inactive,0,,9,28.853726,231.5170162,1,0,7,61.82,250.1429758,2.984,0,0.194444444,230,0
50106193,c1c2c(cc(c1Cl)Cl)[nH]c(=O)c(=O)[nH]2,Inactive,0,,10,8.448828,168.1252342,0,2,2,65.72,229.9649827,3.156,0,0,164,0
50106195,C[C@@H]1OC[C@@H]2[C@@](O1)(C[C@H]([C@@H](O2)O[C@H]3[C@H]4COC(=O)[C@@H]4[C@@H](c5cc6c(cc35)OCO6)c7cc(c(c(c7)OC)O)OC)O)O,Inactive,0,,12,53.184624,497.6625381,8,3,11,160.83,588.1842911,0.798,0,0.216216216,1154,0
50106197,CN(C)C1[C@@H]2CC3[C@@H](c4c(ccc(c4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O,Inactive,0,,6,29.084554,421.6485597,9,6,10,181.62,500.075321,1.283,0,0.145454545,586,0
50106198,CC(CO)(C1Cc2c(c3ccccc3nc2O1)OC)O,Inactive,0,,10,23.736519,242.1022255,3,2,7,71.81,275.115758,1.602,0,0.162162162,303,0
50106200,c1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O,Inactive,0,,9,20.974484,191.2490417,7,3,5,113.52,252.0858549,-1.328,0,0.166666667,271,0
50106203,CN1CCc2cccc-3c2C1Cc4c3c(c(cc4)OC)O,Active,86,1.4125,12,26.18014,285.184335,1,1,4,32.7,317.1182566,3.261,0,0.142857143,323,0
50106204,Cn1cnc2c1c(=O)n(c(=O)n2C)CC#C,Inactive,0,,9,20.10807,191.6521296,1,0,3,61.82,218.0803756,1.555,0,0.115384615,186,0
50106210,C(CN(CC(=O)O)CC(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O,Inactive,0,,0,35.873761,358.4104976,13,5,21,196.22,393.1383439,-3.321,0,0.18,496,0
50106212,CCN(CC)CCOC(=O)C1(CCCCC1)C2CCCCC2,Active,45,2.2387,0,44.629452,362.1755306,3,0,10,29.54,345.2434571,6.01,0,0.305084746,394,0
50106215,C/C=C/1\C(=O)CC2[C@@]1(CCC3C2CCC4=CC(=O)CC[C@]34C)C,Inactive,0,,0,32.525796,329.3809196,2,0,3,34.14,312.2089301,4.086,0,0.294117647,414,0
50106217,CCCN1CCc2cccc-3c2C1Cc4c3c(c(cc4)O)O,Active,43,8.9125,12,26.450554,302.4803197,1,2,5,43.7,331.1339066,4.15,0,0.155555556,357,0
50106222,c1ccc2c(c1)c(c(oc2=O)Cl)Cl,Inconclusive,23,2.8184,10,8.086828,163.4276984,0,0,2,30.21,213.9588347,3.598,0,0,126,0
50106225,CN1CCc2c3C1Cc4c(-c3cc(c2)O)c(c(cc4)O)O,Inconclusive,10,35.4813,12,22.947726,280.7511283,1,3,4,63.93,363.0470055,3.301,0,0.125,293,0
50106226,C1CN(CCN1CCCc2ccccc2)CCOC(c3ccc(cc3)F)c4ccc(cc4)F,Active,91,0.2239,18,46.291038,477.4439829,3,0,12,15.71,522.2016255,6.373,0,0.144927536,1074,0
50106227,CN1CCC23CCCC[C@H]2C1Cc4c3cc(cc4)O,Inconclusive,10,2.5119,6,35.599003,379.3488133,7,5,9,138.53,407.1944023,1.053,0,0.224137931,255,0
50106228,C1CN(CCC1OC(=O)C(c2ccccc2)c3ccccc3)CCCl,Inactive,0,,12,33.024175,362.0033567,3,0,8,29.54,393.1262344,5.11,0,0.156862745,548,0
50106229,CCCN1CCC[C@H](C1)c2cccc(c2)C#N,Inactive,0,,6,26.017347,264.9620641,2,0,4,27.03,264.1393264,3.323,0,0.205128205,266,0
50106230,C1CCC(C1)n2cc(c3c2ncnc3N)-c4ccc(cc4)Oc5ccccc5,Inconclusive,10,5.0119,21,29.926554,327.3944921,3,1,5,65.96,370.1793613,5.423,0,0.1,698,0
50106237,CCCN1CCc2c3C1Cc4c(-c3cc(c2)O)c(c(cc4)O)O,Active,43,7.0795,12,27.320554,315.3430976,1,3,6,63.93,391.0783057,4.082,0,0.152173913,376,0
50106238,CN1CCc2cc(c(cc2C(C1)c3ccccc3)O)Cl,Active,43,10,12,23.590933,286.6656502,1,1,4,23.47,323.0843696,3.995,0,0.125,297,0
50106239,CCCC[C@]1(Cc2cc(c(c(c2C1=O)Cl)Cl)OCC(=O)O)C3CCCC3,Inactive,0,,6,30.908968,358.907524,3,1,11,63.6,398.1051646,6.192,0,0.24,496,0
50106245,CCCCCCCCCCC/C=C\C(C)(C)/C=C\CCCC(=O)O,Inactive,0,14.1254,0,44.68628,398.7391978,2,1,20,37.3,336.3028305,10.349,0,0.265625,693,0
50106248,CC[C@@H]1Cc2c(ccc(c2)O)C3=C1c4c(C[C@H]3CC)cc(cc4)O,Inconclusive,10,25.1189,12,26.236968,316.9675282,0,2,6,40.46,320.17763,6.548,0,0.166666667,420,0
50106250,CCCN(CCC)CCc1cc(c(cc1)O)O,Inconclusive,10,15.8489,6,29.506968,275.9516999,1,2,11,43.7,317.0990411,3.692,0,0.19047619,263,0
50106252,CO[C@H]1CC=C2CCN3[C@]2(C1)C4=C(CC3)COC(=O)C4,Inactive,0,,0,32.110554,293.1645198,4,0,2,38.77,355.0783057,0.327,0,0.255813953,276,0
50106254,CCNC(=O)[C@@H]1[C@@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O,Inactive,0,,9,26.305312,245.1980727,9,4,7,148.41,308.123303,-0.618,0,0.157894737,394,0
50106255,CN([C@H]1CCCC[C@@H]1N2CCCC2)C(=O)Cc3cc(c(cc3)Cl)Cl,Active,86,1.9953,6,45.03021,410.6029858,6,1,9,86.3,464.1303338,3.443,0,0.220338983,487,0
50106256,COc1c(cc2c(c1)c(nc(n2)N3CCN(CC3)C(=O)C4COc5ccccc5O4)N)OC,Active,44,5.6234,16,52.741003,457.8207653,9,2,9,175.02,547.1736839,1.416,0,0.134328358,1009,0
50106259,CC(C)C[C@@H](C(=O)NCCCCN=C(N)N)NC(=O)C1C(O1)C(=O)O,Inactive,0,,0,35.626589,344.0288691,10,5,16,172.43,357.201219,-0.635,0,0.211538462,573,0
50106261,CCCCCCCCCCCCCCCCCC(=O)NCC(COP(=O)([O-])OCC[N+](C)(C)C)OCC,Inactive,0,,0,83.901213,584.7697036,7,1,33,106.73,550.4110742,7.011,0,0.28125,1544,0
50106262,C[C@@]12CCN([C@@H]1N(c3c2cc(cc3)OC(=O)NC)C)C,Inactive,0,,6,30.451347,260.0517512,4,1,6,44.81,275.1633769,1.868,0,0.195121951,330,0
50106268,CC(=O)OC1C(C2C(CCC(C2(C3(C1(OC(CC3=O)(C)C=C)C)O)C)O)(C)C)O,Inactive,0,,0,42.917038,405.6209552,7,3,12,113.29,410.2304534,1.43,0,0.285714286,418,0
50106269,CCSC(=N)N,Inactive,0,,0,12.748863,126.150576,2,2,4,75.17,183.9669814,1.639,0,0.125,31,0
50106270,CCN1C(=O)C=CC1=O,Inactive,0,,0,11.548449,120.6437453,3,0,2,37.38,125.0476785,-0.111,0,0.125,58,0
50106272,C1CC2CC1C[C@@H]2Nc3ncnc4c3ncn4[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O,Inactive,0,,9,33.659761,298.6047769,8,4,7,125.55,361.1750042,0.77,0,0.244897959,586,0
50106276,C1CN(CCC12CNC(=O)O2)CCc3ccccc3,Inconclusive,10,0.631,6,28.891347,272.8225175,4,1,3,41.57,296.1291556,2.441,0,0.195121951,386,0
50106279,c1c(nc(s1)N=C(N)N)CSCC/C(=N/S(=O)(=O)N)/N,Inactive,0,,5,28.754105,263.2068892,9,4,11,237.75,337.0449357,-1.791,0,0.085714286,406,0
50106284,CCCCCC[C@@H]([C@@H](C)O)n1cnc2c1ncnc2N,Inactive,0,,9,31.936968,281.1830455,5,2,11,89.85,313.1669381,3.324,0,0.2,353,0
50106285,Cc1c(c2c(n1Cc3ccc(cc3)F)ccc(c2)OC)CC(=O)O,Inactive,0,,15,25.734726,289.75412,2,1,9,51.46,327.1270717,3.883,0,0.095238095,461,0
50106287,CCCn1c(=O)c2c(nc([nH]2)C3CCCC3)n(c1=O)CCCOC(=O)c4ccc(cc4)S(=O)(=O)F,Active,42,14.1254,15,47.925589,435.3515846,5,1,12,141.5,506.1635338,5.382,0,0.177419355,1025,0
50106291,CN(C)c1ncc2c(c1)c(ncn2)Nc3cc4c(cc3)n(nc4)Cc5ccccc5,Inactive,0,,25,31.537347,335.4216286,6,1,7,71.76,395.1858437,4.35,0,0.058823529,829,0
50106293,CC[N+](C)(C)c1cc(ccc1)O,Inactive,0,,6,20.131312,193.9049835,0,1,6,20.23,201.0920418,1.967,0,0.137931034,110,0
50106296,C(COCCOCCN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O,Inactive,0,,0,37.860968,350.0501961,12,4,21,174.14,380.143095,-2.936,0,0.2,616,0
50106299,CC(C)(C(COc1cccc2c1n(c(=O)cc2OC)C)O)O,Inactive,0,,10,29.727347,291.4448955,2,2,11,80.92,307.1419728,2.199,0,0.162790698,353,0
50106301,CC(=CCC/C(=C/CC/C(=C/CSc1ccccc1C(=O)O)/C)/C)C,Inactive,0,,6,36.03421,383.4459283,2,1,15,62.6,358.1966512,6.959,0,0.163636364,635,0
50106303,C1CN(CCC12C(=O)NCN2c3ccccc3)CCCC(c4ccc(cc4)F)c5ccc(cc5)F,Active,89,0.3162,18,41.873417,443.2087574,4,1,9,35.58,475.2435191,6.206,0,0.151515152,1043,0
50106306,c1cc(c(c(c1)Cl)CC(=O)N=C(N)N)Cl,Inactive,0,,6,13.15007,223.7517375,4,2,6,81.47,280.988945,2.551,0,0.038461538,187,0
50106307,CCC1(Cc2ccccc2O1)C3=NCCN3,Inactive,0,,6,22.900519,229.4403215,2,1,3,33.62,252.1029408,2.298,0,0.176470588,197,0
50106310,COC(=O)c1ncc2c(c1)c3ccccc3[nH]2,Inactive,0,,13,15.78607,184.7536456,3,1,3,54.98,226.0742276,2.304,0,0.037037037,254,0
50106312,COc1cccc2c1[C@@H]3CN(C[C@@H]3CO2)CCCCn4c(=O)c5c(c6nc(cnc6s5)-c7ccccc7)[nH]c4=O,Active,84,5.0119,25,48.50421,498.1245405,3,1,8,130.58,591.1707031,4.824,0,0.14084507,1493,0
50106313,CCCCc1cnc(cc1)C(=O)O,Inactive,0,5.6234,6,16.489691,176.2912251,3,1,6,50.19,179.0946287,0.136,0,0.153846154,173,0
50106315,C1CN(CCN1C/C=C/c2ccccc2)C(c3ccc(cc3)F)c4ccc(cc4)F,Active,89,0.4467,18,37.815796,431.4253282,2,0,8,6.48,476.1597607,6.649,0,0.1,821,0
50106316,C1CN(CCN1CC/C=C\2/c3ccccc3Sc4c2cc(cc4)C(F)(F)F)CCO,Active,88,0.5012,12,40.205589,431.7135601,3,1,10,52.01,506.1173245,5.447,0,0.152542373,782,0
50106318,CCC1(CC(=O)NC1=O)C,Inactive,0,,0,14.601277,140.5761886,3,1,3,46.17,141.0789786,0.093,0,0.238095238,73,0
50106321,c1coc(c1)CNc2cc(c(cc2C(=O)O)OS(=O)N)Cl,Inactive,0,,11,21.613277,253.4413504,5,3,9,134,330.0077201,0.38,0,0.03125,363,0
50106323,C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cc(c(=O)[nH]c2=O)F)O)O,Inactive,0,,6,19.700277,203.6102396,3,3,5,104.55,246.0651997,-0.557,0,0.178571429,219,0
50106325,Cc1nc2c([nH]1)c(=O)n(c(=O)n2Cc3ccco3)C,Inactive,0,,14,22.890484,211.7778668,1,1,4,85.82,260.0909402,2.055,0,0.096774194,263,0
50106328,c1nc2c(n1COC(CO)CO)nc([nH]c2=O)N,Inactive,0,,9,21.705691,208.206276,6,4,8,139.28,255.0967539,-1.421,0,0.129032258,271,0
50106330,C(CC(=O)O)[C@@H](C(=O)O)N=C(N)N,Inactive,0,,0,13.941277,172.5741778,7,4,9,139,189.0749558,-3.865,0,0.125,131,0
50106332,C1CC2C(C(C1O2)C(=O)O)C(=O)O,Inconclusive,10,1.2589,0,14.76407,160.8896344,5,2,4,83.83,186.0528234,-0.79,0,0.260869565,114,0
50106334,CCc1c2c3cc(c(cc3[nH]c2cnc1C(=O)OC)OC)OC,Inactive,0,,13,28.363726,271.5180376,3,1,9,73.44,314.1266571,2.556,0,0.12195122,397,0
50106346,CC[N+](CC)(CC)CCOc1c(c(ccc1)OCC[N+](CC)(CC)CC)OCC[N+](CC)(CC)CC,Inactive,0,,6,79.26042,657.1309045,0,0,30,27.69,891.1768868,7.442,0,0.242424242,788,0
50106347,CCCCCCCCCCCCCCCC(=O)NCC(COP(=O)([O-])OCC[N+](C)(C)C)OCC,Inactive,0,,0,79.528385,550.1777343,7,1,31,106.73,522.3797741,5.873,0,0.277777778,1350,0
50106348,C[C@@]12CCN(C1N(c3c2cc(cc3)O)C)C,Active,40,35.4813,6,29.926554,313.3011817,6,3,8,101.31,334.1528718,1.621,0,0.152173913,185,0
50106350,C1CN(CCN1CCCN2c3ccccc3Sc4c2cc(cc4)C(F)(F)F)CCO,Active,87,0.5012,12,43.278796,428.0507943,4,1,11,55.25,509.1282235,5.184,0,0.166666667,782,0
50106355,C1CC1CN2CC[C@]34[C@@H]5c6c(C[C@]3([C@H]2Cc7c4c(c(cc7)O)O5)O)c8c([nH]6)ccc(c8)N=C(N)N,Inactive,0,,15,47.579417,556.8493839,9,7,17,207.72,699.2127677,2.576,0,0.175,836,0
50106356,C1CN(CCN1CCCc2ccccc2)CCOC(c3ccccc3)c4ccccc4,Active,89,0.5012,18,46.071452,465.3088652,3,0,10,15.71,486.2204691,6.051,0,0.144927536,970,0
50106359,CC1Cc2cc3c(cc2C(=NN1)c4ccc(cc4)N)OCO3,Inconclusive,10,35.4813,12,22.416519,263.4778857,3,2,3,68.87,295.1320768,3.44,0,0.102564103,383,0
50106361,COc1c(ccc(c1)C(CO)O)O,Inactive,0,,12,42.321038,423.8082436,6,8,14,163.9,454.231516,-0.812,0,0.151515152,139,0
50106362,CC(=O)[C@]1(CC[C@@H]2[C@@]1(CCC3C2CCC4=CC(=O)CC[C@]34C)C)O,Inactive,0,,0,34.71221,340.807605,3,1,5,54.37,330.2194948,3.035,0,0.314814815,435,0
50106365,CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3,Inconclusive,10,12.5893,6,29.997761,281.4404267,4,1,7,49.77,289.1677936,1.828,0,0.227272727,393,0
50106368,c1cc(ccc1C(=O)NN)O,Inactive,0,,6,8.383656,135.4000314,3,3,3,75.35,152.0585775,0.023,0,0,113,0
50106370,CCCN(CCC)[C@@H]1CCc2c(C1)cc(cc2)O,Active,46,2.5119,6,31.693382,289.3969838,1,1,8,23.47,327.1197766,4.178,0,0.222222222,265,0
50106371,C(C(=O)N)I,Inactive,0,,0,8.260828,85.57575783,2,1,2,43.09,184.9337617,-0.033,0,0.111111111,19,0
50106375,COC(=O)N1CCN(C(C1)CN2CCCC2)C(=O)Cc3cc(c(cc3)Cl)Cl,Active,42,11.2202,6,44.231003,470.8035212,10,2,12,127.69,529.1382556,2.208,0,0.171875,577,0
50106377,CCCN(CCC)C1CCc2c(C1)c(ccc2)O,Inactive,0,,6,31.693382,289.3969838,1,1,8,23.47,327.1197766,4.178,0,0.222222222,261,0
50106378,C[N+]1(CCOC(C1)(c2ccc(cc2)-c3ccc(cc3)C4(C[N+](CCO4)(C)C)O)O)C,Inactive,0,,12,46.281038,449.4500853,4,2,9,58.92,572.0885318,2.418,0,0.181818182,780,0
50106379,COc1c(c2c([nH]1)ccc(c2)F)C(=O)OCC3CCN(CC3)CCNS(=O)(=O)C,Inconclusive,10,35.4813,9,53.152796,436.9994171,10,3,14,200.71,524.1410841,0.926,0,0.158730159,780,0
50106382,C1CC(c2c(c3ccccc3nc2C1)N)O,Inconclusive,10,35.4813,10,22.253726,297.1282643,7,4,6,133.74,330.1215717,0.835,0,0.095238095,202,0
50106385,c1cc(ccc1Cn2cc[nH]c2=S)O,Inactive,0,,11,14.71207,182.0138652,0,2,3,73.04,206.0513839,2.557,0,0.041666667,188,0
50106389,C1CN=C(N1)c2cc3c(o2)ccc(c3)SC#N,Inactive,0,,9,16.674863,199.0732186,3,1,2,86.62,243.0466329,1.721,0,0.076923077,283,0
50106391,c1cc2c(ccnc2)c(c1)S(=O)ONCCN=C(N)N,Inactive,0,,10,24.865312,268.6174096,5,3,8,134.83,329.0713234,0.076,0,0.054054054,395,0
50106395,CN1C2CCC1CC(C2)OC(=O)C(c3ccccc3)O,Inconclusive,10,35.4813,6,30.194554,291.9845198,4,1,6,49.77,355.0783057,2.605,0,0.209302326,376,0
50106396,c1ccc2c(c1)cnnc2NN,Inconclusive,10,17.7828,10,10.258863,154.9836921,4,2,2,63.83,196.051574,1.2,0,0,119,0
50106399,C(=O)(N)NO,Inactive,0,,0,4.010828,62.78995844,2,3,1,75.35,76.02727737,-1.606,0,0,19,0
50106401,c1cc(cc(c1)O)CNN,Inactive,0,,6,12.638484,176.7813163,2,3,4,58.28,210.0326684,1.538,0,0.041666667,92,0
50106405,c1cc(c(c(c1)Cl)/C=N/N=C(N)N)Cl,Active,45,1.4125,6,14.916484,242.9871825,6,3,8,114.06,290.033731,3.13,0,0.033333333,176,0
50106406,COc1c(ccc(c1)C(C(=O)O)O)O,Inactive,0,,6,13.80607,174.3691603,3,3,7,86.99,198.0528234,-0.301,0,0.083333333,152,0
50106408,c1c([nH]cn1)CO,Inconclusive,10,1.7783,5,10.052449,103.7622947,2,2,2,48.91,134.0246905,-0.327,0,0.066666667,44,0
50106411,CN1CCc2cc3c(cc2C1C4c5c(c(c(cc5)OC)OC)C(=O)O4)OCO3,Inactive,0,,12,35.475347,333.4727518,3,0,6,66.46,383.1368874,2.58,0,0.163265306,580,0
50106415,C1CCC(CC1)[Si](CCCN2CCCCC2)(c3ccc(cc3)F)O,Active,43,14.1254,6,54.158831,383.7283154,2,1,8,23.47,385.2003971,5.853,0,0.24137931,480,0
50106416,c1c([nH]cn1)CC(=O)O,Inactive,0,,5,11.010449,127.2120473,3,2,3,65.98,162.0196051,0.34,0,0.058823529,73,0
50106421,CC(=O)NCCc1c[nH]c2cc(c(cc21)OC)O,Inactive,0,,9,21.685312,222.0732484,2,3,7,74.35,248.1160924,0.927,0,0.117647059,288,0
50106423,C[N+](C)(C)CCCCCC[N+](C)(C)C,Inactive,0,,0,38.07621,285.6368476,0,0,13,0,272.1786043,1.99,0,0.260869565,190,0
50106425,CCCN(CCC)C1CCc2c(C1)cc(cc2)O,Active,85,2.2387,6,31.693382,289.3969838,1,1,8,23.47,327.1197766,4.178,0,0.222222222,265,0
50106426,CCCc1c(ccc(c1O)C(=O)C)OCCCOc2ccc(cc2)OCC(=O)O,Inactive,0,,12,36.087382,382.9951204,3,2,16,102.29,402.1678532,4.478,0,0.145454545,842,0
50106429,C[N+](C)(C)CCCCCC[N+](C)(C)C,Inactive,0,,0,38.07621,293.78195,0,0,13,0,360.0775732,2.666,0,0.260869565,190,0
50106433,C1CN=C(N1)N(Cc2ccc(cc2)F)c3c(cccc3Cl)Cl,Active,43,10,12,22.821105,301.2151272,3,1,7,27.63,373.0315587,5.628,0,0.078947368,375,0
50106434,CC1=NN=C(c2cc3c(cc2C1)OCO3)c4ccc(cc4)N,Inconclusive,10,35.4813,12,22.403312,284.6089534,3,1,3,69.2,329.0931044,3.752,0,0.076923077,383,0
50106435,COc1c(ccc(c1)CC(=O)O)O,Inactive,0,,6,13.80607,165.5789336,2,2,6,66.76,182.0579088,0.69,0,0.086956522,141,0
50106439,c1cc(c(cc1/C=C/c2cc(cc(=O)o2)O)O)O,Inactive,0,,12,13.80607,223.287264,0,3,5,90.9,246.0528234,2.243,0,0,301,0
50106441,CCCCC#Cc1nc2c(c(n1)N)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)NCC)O)O,Inactive,0,,9,35.050968,343.701063,9,4,10,148.41,388.1859032,2.17,0,0.192307692,684,0
50106443,c1cc2c(cc1O)c(c[nH]2)CC(=O)O,Inactive,0,,9,11.456863,159.1885344,2,3,4,73.32,191.0582431,1.151,0,0.043478261,162,0
50106445,NO,Inactive,0,,0,2.812828,52.11097208,0,2,1,46.25,68.99814143,-1.092,0,0,2,0
50106446,CCCN(CCC)[C@@H]1CCc2c(C1)c(ccc2)O,Inconclusive,10,15.8489,6,31.693382,289.3969838,1,1,8,23.47,327.1197766,4.178,0,0.222222222,261,0
50106447,C1CC(=O)NN=C1c2ccc(cc2)-n3ccnc3,Inactive,0,,11,18.036484,208.8569394,4,1,2,59.28,240.101111,1.718,0,0.066666667,335,0
50106451,CC(C)Cn1c2c(c(=O)n(c1=O)C)[nH]cn2,Inactive,0,,9,23.160898,196.925047,1,1,5,72.68,222.1116757,2.69,0,0.166666667,178,0
50106453,CC(C)NNC(=O)c1ccncc1,Inactive,0,,6,28.207312,235.7431531,8,5,8,141.59,277.0827572,-0.813,0,0.088235294,159,0
50106456,c1c([nH]cn1)CCSC(=N)N,Inactive,0,,5,19.298484,199.3427519,3,3,5,103.85,329.9149416,1.884,0,0.08,125,0
50106457,Cc1cc2c(cc1)Nc3c(cccn3)N=C2N4CCN(CC4)C,Inactive,0,,12,30.217347,285.1869373,5,1,3,43.76,307.1796957,3.155,0,0.136363636,395,0
50106459,C1Cc2c3c(ccc2)N(S(=O)(=O)N3C1)CCN4CCC(=CC4)c5c[nH]c6c5ccc(c6)F,Active,43,7.0795,15,41.609175,381.8737451,5,1,5,68.03,452.1682253,4.18,0,0.140350877,936,0
50106461,C1CN=C(N1)C2COc3ccccc3O2,Inconclusive,10,14.1254,6,20.443691,203.638579,2,1,1,42.85,240.0665553,1.421,0,0.137931034,210,0
50106464,C[C@@H](c1ccc(cc1)CC(C)C)C(=O)O,Inactive,0,,6,20.635726,217.1824187,2,1,8,37.3,206.1306798,3.641,0,0.181818182,203,0
50106466,c1cc2c(cc[nH]c2=O)c(c1)O,Inactive,0,,10,9.270449,144.002323,0,2,1,53.09,161.0476785,1.676,0,0,108,0
50106468,CCN1C[C@@]2(CC[C@@H]([C@@]34[C@H]2C[C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4C5[C@H]6O)OC)O)O)C,Inactive,0,,0,42.158245,361.0870353,5,3,8,73.16,377.2566086,0.869,0,0.35483871,435,0
50106469,CC1(c2ccccc2N(C1=O)CCN3CCC(CC3)C(=O)c4ccc(cc4)F)C,Active,88,0.8913,12,38.108796,400.7516445,4,0,8,40.62,430.182334,4.27,0,0.172413793,793,0
50106471,CC(C)c1c2C[C@](CCc2cc(c1)F)(CCN(C)CCCc3nc4ccccc4[nH]3)OC(=O)C5CC5,Active,85,2.8184,15,52.60528,516.0353802,4,1,15,58.22,563.2481611,6.882,0,0.205128205,1080,0
50106472,CC(C(c1ccc(cc1)O)O)N2CCC(CC2)Cc3ccccc3,Active,88,0.5012,24,71.46842,776.5312823,10,8,23,202.46,800.4247961,5.838,0,0.169491525,586,0
50106475,C1CN=C(N1)Nc2c(cc(cc2Cl)I)Cl,Inactive,0,,6,17.328863,230.5183124,3,2,5,36.42,390.8906783,4.262,0,0.08,195,0
50106476,c1ccc(cc1)Oc2ccc(cc2)-c3c(c4c(cc(cc4)Cl)[nH]c3=O)O,Inactive,0,,22,19.258898,313.2237634,0,2,5,62.32,363.066221,5.808,0,0,651,0
50106479,CCN(CC)CC(=O)Nc1c(cccc1C)C,Inactive,0,,6,29.161761,271.4492235,3,1,9,32.34,270.149891,2.611,0,0.170731707,240,0
50106485,C[C@]1(Cc2cc(c(c(c2C1=O)Cl)Cl)OCC(=O)O)C3CCCC3,Inactive,0,,6,24.349726,307.0195701,3,1,8,63.6,356.0582144,4.485,0,0.219512195,411,0
50106488,CNC(=O)[C@@H]1[C@@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3NCc4cc(ccc4)I)O)O,Inactive,0,,15,34.494933,343.0849473,9,4,9,134.42,510.0512511,2.2,0,0.125,715,0
50106489,C1Cn2c(ccc2C(=O)c3ccccc3)C1C(=O)O,Inactive,0,,11,29.472968,343.1469189,7,5,11,146.01,376.1634365,-0.596,0,0.137254902,315,0
50106490,CC(c1ccc(cc1)CC2CCCC2=O)C(=O)O,Inactive,0,,6,21.593726,245.5716973,3,1,6,54.37,246.1255944,1.73,0,0.194444444,296,0
50106493,CC[N+](CC)(CC)CC(=O)Nc1c(cccc1C)C,Inactive,0,,6,33.774589,310.113744,2,1,11,29.1,342.1306756,3.181,0,0.191489362,272,0
50106498,CC(c1cccc(c1)C(=O)c2ccccc2)C(=O)O,Inactive,0,,12,17.220898,244.0583058,3,1,6,54.37,254.0942943,3.217,0,0.060606061,304,0
50106504,C1CSC2=N[C@H](CN21)c3ccccc3,Inactive,0,,6,20.211691,204.5671496,2,0,1,40.9,240.0487971,2.981,0,0.142857143,195,0
50106505,CC[C@@H](C)[C@@H]1[C@H](CC[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\C)C,Inactive,0,3.1623,0,101.015318,862.1493901,14,3,21,170.06,874.507857,2.839,0,0.286764706,2323,0
50106508,c1cc(ccc1C(c2ccc(cc2)F)OCCCc3cnc[nH]3)F,Active,87,1.4125,17,27.492933,313.0055122,2,1,9,37.91,364.1153973,4.315,0,0.090909091,493,0
50106509,CCCC(=O)NCCc1c2-c3ccccc3CCCn2c4c1cc(cc4)OC,Inactive,0,,15,36.123796,360.0165591,2,1,8,43.26,376.2150781,5.905,0,0.160714286,589,0
50106511,CCCCOC(=O)NS(=O)(=O)c1c(cc(s1)CC(C)C)-c2ccc(cc2)Cn3c(nc4c3nc(cc4C)C)CC,Active,42,14.1254,20,58.451866,524.2115714,7,1,18,139.8,582.2334477,6.194,0,0.166666667,1236,0
50106513,CN1[C@@H](CCC[C@@H]1CC(=O)c2ccccc2)C[C@@H](c3ccccc3)O,Active,87,1.4125,12,33.967796,364.0882735,3,1,8,40.54,373.1808568,4.494,0,0.166666667,569,0
50106514,CCCC(=O)NCCc1c2-c3ccccc3Cn2c4c1cc(cc4)OC,Inactive,0,,15,31.750968,325.4245899,2,1,8,43.26,348.183778,4.368,0,0.14,545,0
50106516,CN(C)CCCN1c2ccccc2CCc3ccccc31,Active,42,11.2202,12,31.710175,308.2530852,2,0,6,6.48,316.1706265,4.542,0,0.14893617,331,0
50106519,CCn1ccnc1CC2COc3ccccc3O2,Inconclusive,10,28.1838,11,26.136519,241.9900741,1,0,4,36.28,280.0978555,2.468,0,0.138888889,307,0
50106520,CN(C(CN1CCCC1)c2cc(ccc2)OCC(=O)O)C(=O)Cc3cc(c(cc3)Cl)Cl,Inconclusive,10,35.4813,12,38.568589,437.7471486,5,1,13,70.08,500.1036404,4.606,0,0.152542373,739,0
50106521,CN1CCC(=C2c3c(C(=O)Cc4ccccc42)scc3)CC1,Inconclusive,10,22.3872,11,32.277761,390.7870598,6,2,5,123.15,425.1296938,2.043,0,0.113207547,352,0
50106524,Cc1c(c(ccc1)C)NC(=O)C[N+](C)(C)C,Inactive,0,,6,27.215347,254.1532389,2,1,8,29.1,256.134241,1.574,0,0.157894737,202,0
50106525,CN(C)C(=O)C(CCN1CCC(CC1)(c2ccc(cc2)Cl)O)(c3ccccc3)c4ccccc4,Active,89,0.3981,18,42.927038,480.2021591,4,1,11,43.78,512.1997337,5.977,0,0.144927536,879,0
50106526,C1COCCN1c2cc(=O)c3c(o2)c(ccc3)-c4ccccc4,Inactive,0,,16,26.867726,305.997629,2,0,2,42.68,343.0975211,5.478,0,0.095238095,432,0
50106529,c1nc2c([nH]c1=O)nc([nH]c2=O)N,Inconclusive,10,17.7828,10,10.682035,147.00141,3,3,1,117.52,179.0443244,-1.117,0,0,134,0
50106533,CCCn1c(c(c2ccccc21)C(=O)c3cc4ccccc4cc3)C,Active,62,6.3096,19,25.895347,306.7606702,1,0,6,22,327.1623143,6.234,0,0.086956522,507,0
50106535,CC1(CCC2=C(O1)c3ccccc3C(=O)C2=O)C,Inconclusive,10,15.8489,6,19.136898,230.5787799,3,0,2,43.37,242.0942943,2.716,0,0.15625,222,0
50106539,C1Cc2ccccc2C3(C1)CCN(CC3)Cc4ccccc4,Active,45,3.9811,12,30.823382,319.4918355,1,0,2,3.24,327.1753775,5.502,0,0.183673469,461,0
50106540,CN1CCN(CC1)C2=Nc3ccccc3Oc4c2cc(cc4)Cl,Active,42,10,12,35.768968,394.823098,7,2,8,102.67,445.1404485,3.044,0,0.127272727,395,0
50106541,CC(C)n1cc2C[C@@H]3[C@H](C[C@H](CN3C)C(=O)OC(C)C(C)O)c4c2c1ccc4,Inactive,0,,9,48.105452,475.3121052,8,3,15,129.3,500.2522515,2.899,0,0.194444444,598,0
50106542,C1CN(CCN1Cc2c[nH]c3c2cccn3)c4ccc(cc4)I,Active,48,1.122,15,34.840554,359.8695582,3,1,4,35.16,525.9954777,5.892,0,0.104166667,553,0
50106544,CN(C)CCc1c[nH]c2c1cc(cc2)OC,Inactive,0,,9,28.33614,280.1656711,5,3,10,102.86,308.1372217,1.266,0,0.119047619,228,0
50106547,CCCn1c2c(c(=O)n(c1=O)CCC)[nH]c(n2)-c3ccc(cc3)OCC(=O)Nc4ccc(cc4)C#N,Inactive,0,,21,40.473382,442.9937291,4,2,11,134.8,486.2015533,5.438,0,0.112903226,1245,0
50106550,CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C=O)NC(=O)OCc2ccccc2,Inactive,0,,12,34.533382,375.981502,6,2,12,84.5,382.1892573,3.711,0,0.12962963,701,0
50106555,Cc1nnc2n1ncc(c2)-c3ccc(cc3)C(F)(F)F,Inactive,0,,15,16.747863,207.3693892,3,0,6,43.08,278.0779309,5.046,0,0.068965517,370,0
50106557,CN([C@@H]1CCCC[C@@H]1N2CCCC2)C(=O)Cc3cc(c(cc3)Cl)Cl,Active,41,11.2202,6,42.656624,465.0796784,9,4,14,138.61,518.1586567,2.042,0,0.212121212,487,0
50106558,Cc1cccc(n1)C#Cc2ccccc2,Inactive,0,,12,14.858484,217.8599431,1,0,1,12.89,229.0658271,4.286,0,0.035714286,229,0
50106559,C[C@]12CCC3C([C@@H]1CC[C@@H]2O)CCc4cc(c(cc34)OC)O,Inactive,0,,6,30.339382,295.3156358,1,2,5,49.69,302.1881947,3.879,0,0.270833333,376,0
50106561,c1c(cc(c(c1O)O)O)-c2c(c(=O)c3c(cc(cc3o2)O)O)O,Inactive,0,,16,13.80607,258.356996,0,6,7,151.59,318.0375673,3.469,0,0,385,0
50106563,CN1C2CCC1CC(C2)NC(=O)c3nn(c4ccccc43)C,Inactive,0,,9,35.917382,375.9492645,8,3,8,124.76,414.1903199,1.836,0,0.160714286,430,0
50106565,CN1CCN2C(C1)c3ccccc3Cc4ccccc42,Inconclusive,10,35.4813,12,27.337347,278.6006418,2,0,1,6.48,300.1393264,4.052,0,0.142857143,280,0
50106576,CCCN1CC[C@H]2[C@@H]1CCc3c2cc(cc3)O,Inconclusive,10,35.4813,6,27.320554,259.7445405,1,1,4,23.47,311.0884764,3.415,0,0.225,253,0
50106578,Cc1nc(c(c(n1)Cl)NC2=NCCN2)OC,Inactive,0,,6,22.247691,220.8141901,5,2,6,71.43,277.0497154,1.326,0,0.133333333,208,0
50106579,CSC(=N)N,Inactive,0,,0,25.020898,224.255417,8,6,8,233.32,278.0177179,-0.902,0,0.068965517,19,0
50106580,CNc1ncnc2c1ncn2[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)[O-])OP(=O)(O)[O-],Inactive,0,,9,51.003761,342.2538647,13,5,12,223.66,459.1032486,-3.24,0,0.115384615,533,0
50106582,CNc1ncnc2c1ncn2[C@H]3[C@@H]([C@H]([C@H](O3)CO)O)O,Inactive,0,,9,24.914105,219.5417865,8,4,7,125.55,281.112404,-0.954,0,0.171428571,326,0
50106584,CN1CCC2(CCN3CCc4c(C3C2)oc5ccccc45)N(C1=O)C,Inactive,0,,9,37.657382,332.0498247,4,0,2,39.93,375.1713548,2.627,0,0.211538462,487,0
50106586,CCN(CC)CCNC(=O)c1cc(c(cc1OC)N)Cl,Inactive,0,,6,30.837761,306.4472782,4,2,12,67.59,335.1167323,2.358,0,0.159090909,341,0
50106587,CCOC(=O)C1=C(N(C(=C(C1c2cc(ccc2)[N+](=O)[O-])C(=O)OC)C)CC#C)C,Inactive,0,,6,33.034554,384.5295121,5,0,13,98.98,398.1477864,3.442,0,0.137254902,482,0
50106592,Cc1cc(c(cc1OC(=O)C)C(C)C)OCCN(C)C,Inactive,0,,6,35.613382,312.624886,2,0,13,38.77,315.1601214,3.507,0,0.191489362,322,0
50106594,CC(C)(CCP(=O)(O)O)C(=O)O,Inactive,0,,0,25.120898,197.2418211,5,3,9,104.64,232.0267379,-0.413,0,0.185185185,105,0
50106600,C=CCN1CC[C@]23CCCCC2[C@H]1Cc4c3cc(cc4)O,Inconclusive,23,2.2387,6,37.785417,411.3043239,7,5,10,138.53,433.2100523,1.668,0,0.209677419,332,0
50106604,CC(C)C(CCCN(C)CCc1cc(c(cc1)OC)OC)(C#N)c2cc(c(c(c2)OC)OC)OC,Active,87,1.9953,12,57.461487,514.9516216,2,0,22,73.18,520.2704001,5.394,0,0.194805195,1004,0
50106607,CC(C)CCCCCCC(=O)NCc1cc(c(cc1)O)OC,Inconclusive,10,35.4813,6,35.237003,323.4493288,2,2,14,58.56,307.2147438,4.836,0,0.215686275,515,0
50106609,CCCc1c(c(nc(c1C(=O)SCC)CC)-c2ccccc2)C(=O)OCCC,Inconclusive,10,15.8489,12,39.135003,394.6359825,4,0,15,81.56,399.1868148,6.305,0,0.175438596,481,0
50106615,Cc1ccccc1/C=C/C2=NCCN2,Inconclusive,10,15.8489,6,21.387312,262.3430011,6,3,6,98.99,276.111007,1.708,0,0.083333333,192,0
50106617,Cc1c(ccc(c1)-c2noc(n2)C)-c3ccc(cc3)C(=O)Nc4cc(c(cc4)OC)N5CCN(CC5)C,Active,46,3.5481,23,46.132624,478.2422226,5,1,10,83.73,533.2193676,6.134,0,0.114285714,1306,0
50106618,C1CN(CCN1Cc2c[nH]c3c2cccn3)c4ccc(cc4)Cl,Active,89,0.3981,15,28.64414,302.2687713,3,1,4,35.16,362.106502,4.422,0,0.113636364,553,0
50106622,CCC(CO)NC(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4cccc(c34)C2=C1)C,Inactive,0,,9,37.877003,422.9942261,8,5,11,142.96,455.2056356,1.124,0,0.14516129,485,0
50106630,c1ccc(cc1)S(=O)(=O)NCCSc2cc(c(c(c2)F)OCC(=O)N)F,Inactive,0,,12,31.527312,326.6316774,5,2,11,132.17,402.0519554,2.251,0,0.071428571,661,0
50106634,CN1CCN(CC1)C2Cc3ccccc3Sc4c2cc(cc4)SC,Active,86,2.2387,12,45.605796,397.1752802,5,1,6,119.83,452.1262058,3.465,0,0.157894737,414,0
50106635,c1ccc(cc1)/C(=C\c2c([nH]c3cc(cc(c32)Cl)Cl)C(=O)O)/C(=O)O,Inactive,0,,15,15.441277,300.3300214,4,3,8,90.39,375.0065132,4.71,0,0,449,0
50106637,C1CC1CN2CC[C@]34[C@@H]5c6c(C[C@]3([C@H]2Cc7c4c(c(cc7)O)O5)O)c8c([nH]6)[C@H]9[C@@]%10%11CCN([C@@H]([C@@]%10(C8)O)Cc%12c%11c(c(cc%12)O)O9)CC%13CC%13,Inactive,0,,17,58.486315,619.2369048,4,5,8,121.65,733.2685415,3.269,0,0.25,1432,0
50106639,CN1CCC[C@H]1c2cnccc2,Inactive,0,,6,35.555382,410.4052119,14,8,16,246.25,462.1485743,-3.346,0,0.155172414,124,0
50106651,Cc1ccccc1CNc2ncnc3c2ncn3C4C(C(C(O4)CO)O)O,Inactive,0,,15,31.473347,309.4478441,8,4,9,125.55,371.1593542,1.193,0,0.145833333,628,0
50106653,CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C,Inactive,0,,6,28.264933,249.7200322,2,0,8,29.54,302.0629899,1.855,0,0.138888889,200,0
50106657,Cc1ncc(c(n1)N)CNC(=O)N(CCCl)N=O,Inactive,0,,6,19.847691,226.5536505,6,2,8,113.57,272.0788513,-0.236,0,0.129032258,301,0
50106660,Cc1c(cc2c(c1)CCN2C(=O)Nc3ccnc4ccccc43)Cl,Inactive,0,,16,22.829312,288.3177786,4,1,3,45.23,337.0981898,3.421,0,0.075,498,0
50106664,CN1C[C@H](C[C@H]2[C@H]1Cc3cn(c4cccc2c34)C)CS(=O)(=O)N(C)C,Inactive,0,,9,43.445796,348.2557815,4,0,7,53.93,397.1590758,2.616,0,0.203703704,465,0
50106665,COc1ccccc1N2CCN(CC2)CCN(c3ccccn3)C(=O)c4ccc(cc4)F,Active,41,11.2202,18,43.880003,447.6357586,5,0,9,48.91,506.1651597,5.495,0,0.111111111,869,0
50106670,C=CCN1CCC23[C@@H]4C(=O)CC[C@]2(C1Cc5c3c(c(cc5)O)O4)O,Inactive,0,,6,29.324554,321.2407731,3,2,4,70,363.1237359,0.818,0,0.212765957,393,0
50106671,C1CC2C3C(C1O2)C(=O)OC3=O,Inactive,0,,0,14.493656,139.742949,4,0,0,52.6,168.0422587,-0.519,0,0.3,112,0
50106674,Cn1ccnc1,Inactive,0,,5,9.859242,71.20454152,1,0,1,17.82,82.05309819,0.266,0,0.083333333,29,0
50106676,CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1,Inactive,0,,6,33.937382,337.9633983,6,2,13,86.71,334.1892573,2.304,0,0.18,409,0
50106678,CC1Nc2cc(c(cc2C(=O)N1c3ccccc3C)S(=O)ON)Cl,Inactive,0,,12,25.823312,301.0486783,4,2,7,103.87,365.0600901,1.224,0,0.075,432,0
50106681,COc1c2c3c(CC4[C@]5(C3(CCN4CC6CC6)[C@@H](O2)C(=O)CC5)O)cc1,Inconclusive,10,17.7828,6,35.613382,346.1127423,3,1,5,59,391.155036,1.262,0,0.264150943,479,0
50106682,c1cc(ccc1CSc2ncnc3c2ncn3[C@H]4[C@@H]([C@H]([C@H](O4)CO)O)O)[N+](=O)[O-],Inconclusive,10,35.4813,15,29.976519,325.6048782,7,3,10,181.96,419.0899543,0.84,0,0.130434783,766,0
50106684,C(C[N+](=O)[O-])C(=O)O,Inactive,0,,0,7.680035,101.3291622,2,1,5,80.44,119.0218576,-0.278,0,0.153846154,56,0
50106686,CN1CCc2cc3c(c(c2C1C4c5c(c(c(cc5)OC)OC)C(=O)O4)OC)OCO3,Inactive,0,,12,41.090968,383.3264896,3,0,8,75.69,449.1241298,3.007,0,0.163636364,620,0
50106690,CC(Cc1ccccc1)N(C)CC#C,Inactive,0,,6,22.077726,231.7297933,1,0,6,3.24,223.1127773,3.171,0,0.151515152,191,0
50106691,CC(C)N(CCC(=O)c1cc2ccccc2cc1)Cc3ccccc3,Active,63,3.1623,16,31.781382,356.4211141,2,0,9,20.31,367.1702921,5.953,0,0.115384615,585,0
50106692,C1CC1CN2CCC34[C@@H]5C(=O)CC[C@]3(C2Cc6c4c(c(cc6)O)O5)O,Active,41,11.2202,6,31.510968,328.8167577,3,2,4,70,377.1393859,0.941,0,0.26,432,0
50106693,C1CC(C1)CN2CCC34[C@@H]5[C@H](CC[C@]3(C2Cc6c4c(c(cc6)O)O5)O)O,Active,62,5.0119,6,34.925796,348.749201,3,3,5,73.16,393.1706861,1.653,0,0.272727273,495,0
50106695,CCCCN1CCC(CC1)n2c3ccccc3[nH]c2=O,Inconclusive,10,11.2202,9,34.824175,341.5939265,5,3,8,115.63,363.1794209,1.66,0,0.176470588,395,0
50106696,Cc1ccc(cc1)C(=O)O[C@H]([C@@H](C(=O)O)OC(=O)c2ccc(cc2)C)C(=O)O,Inactive,0,,18,45.946624,511.9079923,10,2,15,143.33,548.215866,4.68,0,0.125,640,0
50106697,CN(C)CCN(Cc1cccs1)c2ccccn2,Active,45,4.4668,11,29.84414,266.2718637,3,0,8,47.61,297.1066463,2.844,0,0.128205128,242,0
50106700,C[C@H]1[C@@H](C[C@H](O1)C[N+](C)(C)C)O,Inactive,0,,0,26.42014,204.2086017,2,1,7,29.46,209.1182566,0.167,0,0.272727273,113,0
50106701,C1COCCN1[n+]2cc(=N)o[n-]2,Inactive,0,,5,17.597277,167.6815524,3,1,1,53.34,206.0570533,0.249,0,0.166666667,139,0
50106702,CC(=O)N[C@H](C(=O)O)C(C)(C)SN=O,Inactive,0,,0,18.932484,197.3824263,4,2,9,121.13,220.0517779,0.423,0,0.192307692,136,0
50106705,C[N+](C)(C)CCC(=O)c1cccc2ccccc21,Inactive,0,,10,25.46214,276.5807904,1,0,7,17.07,369.0589623,3.707,0,0.128205128,266,0
50106706,C1CC1CN2CCC34[C@@H]5c6c(C[C@]3(C2Cc7c4c(c(cc7)O)O5)O)c8ccccc8[nH]6,Active,88,0.7943,15,34.492589,380.3769055,2,3,4,68.72,450.1710204,3.266,0,0.203389831,623,0
50106710,CC[C@@H](CO)NC(=O)[C@@H]1CN([C@@H]2Cc3cn(c4cccc(c34)C2=C1)C)C,Inactive,0,,9,41.383417,440.2902108,8,4,12,132.1,469.2212857,1.428,0,0.153846154,526,0
50106712,c1cc(c(cc1[N+](=O)[O-])Cl)NC(=O)c2c(ccc(c2)Cl)O,Inactive,0,,12,12.459656,253.3762346,2,2,7,92.47,325.9861121,4.152,0,0,375,0
50106717,c1cc2c(ccc(=O)o2)cc1N=O,Inactive,0,,10,9.298035,150.156091,0,0,1,59.64,175.026943,2.19,0,0,158,0
50106719,CN(c1cc(c(cc1)O)O)N=O,Inactive,0,,6,10.363656,144.1902581,1,2,5,73.13,168.0534921,0.64,0,0.05,124,0
50106723,CN1CC(c2c(C1)c(ccc2)N)c3ccccc3,Active,42,12.5893,12,27.286554,337.5895327,6,3,7,103.86,354.1579572,1.876,0,0.083333333,248,0
50106726,COc1ccccc1N2CCN(CC2)CCCCN3C(=O)c4ccccc4C3=O,Active,46,2.2387,12,41.671796,401.2476391,5,0,8,53.09,473.1314039,4.399,0,0.155172414,820,0
50106727,C[C@H](Cc1cc(c(cc1)O)O)[C@@H](C)Cc2cc(c(cc2)O)O,Inconclusive,10,35.4813,12,24.050554,292.7134192,0,4,11,80.92,302.1518092,5.488,0,0.136363636,456,0
50106730,C1CN(CC(=C1)C(=O)O)CCON=C(c2ccccc2)c3ccccc3,Inconclusive,10,35.4813,12,30.417761,361.3063584,3,1,8,62.13,386.1397203,4.567,0,0.1,591,0
50106731,Cc1ccccc1C(c2ccccc2)OCCN(C)C,Active,42,8.9125,12,30.552968,301.1070257,2,0,9,12.47,305.1546421,4.107,0,0.133333333,300,0
50106734,CC(=O)O[C@H]1C[C@@H]2CCC3[C@@H]4C[C@@H]([C@@H]([C@]4(CCC3[C@]2(C[C@@H]1[N+]5(CCCCC5)C)C)C)OC(=O)C)[N+]6(CCCCC6)C,Inactive,0,,0,76.62042,647.3388336,4,0,12,52.6,730.2919826,8.286,0,0.32038835,1056,0
50106735,C[N+]1(CCCC1)CCCCC[N+]2(CCCC2)C,Inactive,0,,0,56.942694,515.6945111,12,6,22,235.78,538.2737748,-3.818,0,0.240506329,296,0
50106737,CN(C)CCN(Cc1ccc(cc1)OC)c2ccccn2,Active,42,8.9125,12,38.628589,387.028963,7,2,14,103.2,401.195071,2.769,0,0.107142857,377,0
50106740,c1cc2c(cc1C(F)(F)F)[nH]c(=O)n2-c3c(ccc(c3)C(F)(F)F)O,Inactive,0,,15,19.561656,266.650968,0,2,10,58.02,362.0489968,3.612,0,0.060606061,450,0
50106742,CCCCCCC/C=C\CCCCCCCCC(=O)O,Inactive,0,,0,38.127038,332.191718,2,1,17,37.3,282.2558803,8.192,0,0.277777778,521,0
50106747,C[C@]12CC[C@H](C[C@@H]1CCC3C2CC[C@]4(C3CC[C@@H]4C(=O)CO)C)O,Inactive,0,,0,38.127038,346.0805224,3,2,6,57.53,334.2507949,5.061,0,0.344827586,464,0
50106749,c1ccc(cc1)NC(=S)Nc2nccs2,Inactive,0,,11,15.898863,189.1929641,3,2,4,97.28,235.0237893,1.829,0,0,228,0
50106751,CC(CN1c2ccccc2Sc3ccccc31)N(C)C,Inconclusive,10,15.8489,12,29.617347,292.17014,2,0,6,31.78,320.1113974,4.915,0,0.119047619,276,0
50106756,C=CCN1C2[C@]3([C@]4(c5c(C2)ccc(c5O[C@@H]4/C(=N/N=C\6/[C@H]7Oc8c(ccc9c8[C@]7%10[C@](C(C9)N(CC%10)CC=C)(CC6)O)O)/CC3)O)CC1)O,Inconclusive,10,19.9526,12,58.053108,638.3381544,6,4,9,130.58,722.2637905,3.204,0,0.212765957,1628,0
50106757,Cc1cc(c(c(c1CC2=NCCN2)C)O)C(C)(C)C,Active,42,11.2202,6,29.730175,293.6847341,2,2,9,44.62,296.1655411,3.874,0,0.2,275,0
50106760,CC1COc2c3n1cc(c(=O)c3cc(c2N4CCN(CC4)C)F)C(=O)O,Inactive,0,,10,32.83914,317.9583412,4,1,6,75.01,361.1437843,3.701,0,0.173913043,501,0
50106762,CCCC(c1ccccc1)(c2ccccc2)C(=O)OCCN(CC)CC,Active,42,10,12,40.256624,393.7407169,3,0,14,29.54,389.2121569,6.496,0,0.169491525,472,0
50106765,CC1=C([C@@](SC1=O)(C)/C=C(\C)/C=C)O,Inactive,0,,0,18.542898,211.9994735,2,1,6,62.6,210.0714507,2.458,0,0.142857143,150,0
50106771,C1CN(CC1)CC#CCN2C(=O)CCC2,Inactive,0,,0,68.057936,743.5152394,18,6,16,270.9,760.3167022,-0.214,0,0.176470588,239,0
50106772,c1cc(c(cc1/C=C/c2cc(cc(c2)O)O)O)O,Inactive,0,,12,13.118484,220.893022,0,4,6,80.92,244.0735589,3.193,0,0,301,0
50106776,Cn1c2c(c(=O)n(c1=O)C)[nH]c(n2)-c3ccccc3,Inactive,0,,15,20.974484,217.6471661,1,1,3,72.68,256.0960256,3.63,0,0.064516129,291,0
50106783,Cn1cnc2c1ncnc2NC3CCCC3,Inconclusive,10,1.4125,9,22.998105,184.3808797,4,1,3,55.63,217.1327455,1.689,0,0.193548387,224,0
50106785,C1c2noc(=O)n2-c3c(O1)ccc(c3)Br,Inconclusive,10,5.6234,11,13.526035,170.7164702,0,0,1,57.26,267.9483541,2.595,0,0.05,166,0
50106787,CCN(CC)CC#CCOC(=O)C(C1CCCCC1)(c2ccccc2)O,Active,43,7.9433,6,40.256624,398.7714176,4,1,11,49.77,393.2070716,4.854,0,0.220338983,564,0
50106789,C1CN(CCN1CCCn2c3ccccc3[nH]c2=O)C(c4ccccc4)c5ccccc5,Active,85,3.5481,21,40.35421,407.4784306,2,1,7,44.27,426.2419616,3.741,0,0.129032258,921,0
50106791,c1cc(ccc1C(=N)N)OCCCCCOc2ccc(cc2)C(=N)N,Inactive,0,,12,54.185038,522.1433327,12,6,22,295.8,590.1716353,-1.838,-2,0.123287671,730,0
50106792,c1ccc(cc1)-c2no[n+](c2C#N)[O-],Active,62,5.0119,11,8.340035,149.8229261,1,0,2,76.76,187.0381764,1.605,0,0,163,0
50106796,C1CCC(CC1)(c2ccccc2)C(=O)OCCN3CCOCC3,Inactive,0,5.0119,6,37.799796,339.7999225,4,0,6,38.77,353.1757714,4.026,0,0.230769231,471,0
50106797,COc1cc(cc(c1OC)OC)[C@H]2[C@@H]3C(COC3=O)[C@H](c4cc5c(cc24)OCO5)O,Inconclusive,10,0.5012,12,36.504554,357.3524297,3,1,8,92.68,414.1314677,1.637,0,0.173076923,577,0
50106799,C1CC1CN2CCC34[C@@H]5c6c(C[C@]3(C2Cc7c4c(c(cc7)O)O5)O)c8ccccc8o6,Active,90,0.3548,15,43.991003,425.134993,5,3,6,128.82,511.1664733,1.807,0,0.2,623,0
50106803,C1C(CN(C1=O)CC(=O)N)O,Inactive,0,,0,14.16807,143.0671909,5,2,3,83.63,158.0691422,-2.546,0,0.19047619,100,0
50106806,CC1(CCCC(N1C)(C)C)C,Inactive,0,,0,33.412589,305.3654465,7,4,12,118.3,305.1838376,0.443,0,0.25,77,0
50106807,C1CCc2nnnn2CC1,Inactive,0,,5,12.91207,115.4335725,3,0,0,43.6,138.0905463,1.839,0,0.25,82,0
50106810,COc1ccccc1N2CCN(CC2)CC(COc3cccc4ccccc43)O,Active,87,0.7943,16,41.42821,416.3418388,3,1,9,45.17,464.1633482,5.254,0,0.131147541,810,0
50106811,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]([C@@]3([C@H]4[C@@H](C[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)CO)O)O)O)O,Inactive,0,,0,54.807108,536.2110637,12,8,14,206.6,584.2832768,-0.808,0,0.305882353,1202,0
50106813,c1ccc(cc1)-c2c(oc(n2)CCC(=O)O)-c3ccccc3,Inactive,0,,17,20.592105,263.7541179,3,1,6,63.33,293.1051933,3.675,0,0.054054054,373,0
50106818,C/C/1=C/CC[C@@]2([C@H](O2)[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C,Inactive,0,,0,26.65414,249.388156,3,0,2,38.83,248.1412445,2.449,0,0.263157895,235,0
50106822,C1CN=C2c3ccccc3SC(=N)N2C1,Inactive,0,,6,17.605277,189.1599247,3,1,0,64.75,217.0673684,2.951,0,0.115384615,181,0
50106824,CCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,Inconclusive,10,35.4813,0,56.759522,471.0163812,4,1,25,63.6,435.3115366,7.642,0,0.28,859,0
50106825,C1CC(=O)N(C1)CC(=O)N,Inactive,0,,0,14.16807,134.2769642,4,1,2,63.4,142.0742276,-1.516,0,0.2,82,0
50106827,CC[C@H]1[C@H](COC1=O)Cc2cncn2C,Inactive,0,,5,25.178519,218.6314964,3,0,5,44.12,244.0978555,1.589,0,0.212121212,181,0
50106828,C[N+](C)(C)CC#CCN1CCCC1=O,Inactive,0,,0,26.348933,243.1634623,2,0,5,20.31,322.0542112,0.87,0,0.235294118,185,0
50106829,c1ccc2c(c1)C(=O)N(C2=O)[C@@H](CCC(=O)O)C(=O)O,Inactive,0,,6,17.837277,243.0742509,7,2,7,111.98,277.0586371,0.517,0,0.096774194,290,0
50106832,COc1c(cc(cc1)Cc2nccc3cc(c(cc32)OC)OC)OC,Inactive,0,,16,33.454554,333.540299,1,0,10,49.81,375.1237359,3.784,0,0.104166667,526,0
50106836,C[C@H](Cc1ccccc1)Nc2ncnc3c2ncn3[C@H]4[C@@H]([C@H]([C@H](O4)CO)O)O,Inactive,0,,15,33.659761,326.7438287,8,4,10,125.55,385.1750042,1.374,0,0.156862745,695,0
50106838,CC[C@H]1[C@H](COC1=O)Cc2cncn2C,Inactive,0,,5,24.694519,238.1514102,3,1,7,107.49,271.1168206,0.935,0,0.194444444,181,0
50106839,CN(C)CCCN1c2ccccc2Sc3ccccc31,Active,43,10,12,29.617347,292.17014,2,0,6,31.78,320.1113974,4.813,0,0.119047619,315,0
50106842,CN1CCN(CC1)CC(=O)N2c3ccccc3C(=O)Nc4c2nccc4,Inactive,0,,12,35.819761,364.9619696,7,1,3,68.78,423.1228803,1.601,0,0.117647059,511,0
50106843,c1cc(cc(c1)CCSC(=N)N)CCSC(=N)N,Inconclusive,10,19.9526,6,27.68414,316.3547663,4,4,10,150.34,441.9496128,4.146,0,0.1,322,0
50106846,C1CN(CCN1Cc2cc3c(cc2)OCO3)c4ncccn4,Inactive,0,,12,36.398554,364.8070478,8,2,7,125.32,414.1539344,1.212,0,0.115384615,506,0
50106847,CCN(CC)CCOC(=O)c1ccc(cc1)N,Inactive,0,,6,27.571347,262.9434656,4,1,10,55.56,272.1291556,2.352,0,0.153846154,286,0
50106851,Cc1cccc(c1)C(=O)NCN2CCN(CC2)c3ccccc3C#N,Inactive,0,,12,36.577382,429.6478422,9,3,9,133.97,450.1903199,3.092,0,0.101694915,595,0
50106852,CCN(CC)CCCC(C)Nc1c2cc(ccc2nc3c1ccc(c3)Cl)OC,Active,42,11.2202,14,42.118624,422.6661461,3,1,14,37.39,471.1610957,6.562,0,0.161290323,613,0
50106853,c1ccc(cc1)CCNN,Inconclusive,10,35.4813,6,20.460898,199.9784109,6,4,6,121.03,234.0674279,-0.686,0,0.068965517,107,0
50106857,Cc1c(c2cc3c(c(c([nH]3)cc4C(=C(c(n4)cc5C(=C(c(n5)cc1[nH]2)C)CCC(=O)O)CCC(=O)O)C)C=C)C)C=C,Inactive,0,,20,43.045038,541.7387096,6,4,14,131.96,562.2580056,5.046,0,0.105263158,1064,0
50106861,c1ccc(cc1)Nc2nc3c(c(n2)N)ncn3[C@H]4[C@@H]([C@H]([C@H](O4)CO)O)O,Inactive,0,,15,27.533726,285.8526351,9,5,8,151.57,358.1389531,0.523,0,0.113636364,563,0
50106863,CN(C)S(=O)(=O)c1cc\2c(cc1)NC(=O)/C2=C\c3cc4c([nH]3)CCCC4,Active,46,7.9433,11,33.691347,325.3691057,5,2,5,90.65,371.1303625,2.069,0,0.127659574,534,0
50106867,CN(C)CCC(c1ccccc1)c2ccccn2,Inconclusive,10,15.8489,12,31.452968,349.9459914,6,2,11,90.73,356.1736072,2.2,0,0.1,237,0
50106870,Cc1ccc(cc1)N(CC2=NCCN2)c3cc(ccc3)O,Active,93,0.2818,12,35.579761,337.7762651,6,3,8,110.61,377.1409272,2.423,0,0.102040816,329,0
50106871,c1cc(ccc1CCSC(=N)N)CCSC(=N)N,Inactive,0,,6,27.68414,316.3547663,4,4,10,150.34,441.9496128,4.146,0,0.1,348,0
50106872,CCCN1C[C@@H](C[C@H]2[C@H]1Cc3c[nH]c4cccc2c34)CSC,Active,86,1.9953,9,44.19221,366.6431889,4,2,8,107.08,410.1697848,3.398,0,0.210526316,358,0
50106876,CCCN1CCO[C@H]2[C@H]1COc3c2cc(cc3)O,Inactive,0,,6,28.09614,255.956458,2,1,4,41.93,285.1131712,2.105,0,0.205128205,269,0
50106877,CCCN1CCO[C@H]2[C@H]1COc3c2cc(cc3)O,Inactive,0,,6,28.09614,255.956458,2,1,4,41.93,285.1131712,2.105,0,0.205128205,269,0
50106878,CCCN1CCC[C@H]2C1Cc3c(C2)[nH]nc3,Inconclusive,10,11.2202,5,27.110554,236.9197724,2,1,3,31.92,255.1502254,2.856,0,0.256410256,219,0
50106880,C(C(=O)O)P(=O)(O)O,Inactive,0,,0,14.862035,104.2903562,5,3,5,104.64,139.9874599,-2.135,0,0.076923077,45,0
50106883,CCC(=O)c1cc2c(cc1)Sc3ccccc3N2CCCN(C)C,Active,86,2.5119,12,34.948175,350.2118619,3,0,9,48.85,376.1376121,4.943,0,0.14,430,0
50106884,c1ccc2c(c1)c3ccccc3[nH]c2=O,Inactive,0,,14,11.456863,175.8666587,0,1,0,32.86,195.0684139,3.437,0,0,181,0
50106886,CCN(CC)CCNC(=O)c1ccc(cc1)N,Inconclusive,10,22.3872,6,27.408554,265.1499991,4,2,9,58.36,271.14514,1.821,0,0.15,286,0
50106889,CCCN1CCCC(C1)c2cc(ccc2)O,Inactive,0,,6,26.450554,250.7324633,1,1,5,23.47,255.138992,3.194,0,0.205128205,233,0
50106890,c1ccc(cc1)N=C(N)NC(=O)c2c(nc(c(n2)Cl)N)N,Active,41,14.1254,12,27.985312,320.2144506,11,5,9,208.05,401.0673007,0.104,0,0.023809524,406,0
50106891,CN1CCN(CC1)c2nc3ccccc3cc2,Inconclusive,10,35.4813,10,36.442175,421.6227103,11,4,10,168.57,459.1641648,1.993,0,0.086206897,285,0
50106892,CC(=C)C1CCC(=CC1)C(=O)O,Inactive,0,,0,16.262898,178.8309236,2,1,4,37.3,166.0993797,2.274,0,0.192307692,126,0
50106894,COc1c(cc2c(c1)c(nc(n2)N3CCN(CC3)C(=O)c4ccco4)N)OC,Inactive,0,,15,37.116554,347.8748965,6,1,7,106.95,419.1360319,1.975,0,0.117647059,705,0
50106897,COc1c(cc(cc1)C(=O)NCc2cnccc2)C(=O)NCc3cnccc3,Inactive,0,,18,29.65614,343.359435,6,2,8,93.21,376.1535405,1.663,0,0.0625,720,0
50106899,CC(=O)[C@H]1CCC2[C@@]1(CCC3C2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C,Inactive,0,,0,38.127038,337.2902957,2,1,5,37.3,318.2558803,6.098,0,0.350877193,416,0
50106905,CCCN(CCc1ccccc1)C2CCc3c(C2)cccc3O,Active,88,0.3548,12,33.009796,340.6385209,1,1,8,23.47,345.1859422,4.927,0,0.173076923,461,0
50106908,COc1cc2c(ccnc2cc1)[C@H]([C@H]3C[C@H]4CCN3C[C@H]4C=C)O,Active,45,3.5481,20,71.56835,676.2374656,10,4,14,174.16,746.3349356,3.444,0,0.174757282,483,0
50106910,c1cc(ccc1CCC(=O)c2c(cc(cc2O)O)O)O,Inconclusive,21,12.5893,12,16.262898,246.9792333,1,4,8,97.99,274.0841235,2.831,0,0.058823529,383,0
50106913,CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc3ccccc13)C(C)C,Inconclusive,10,19.9526,12,40.22621,394.2470361,2,0,12,35.53,447.1409059,5.174,0,0.172413793,520,0
50106916,CCCn1cnc2c1c(=O)n(c(=O)n2C)CCCCC(=O)C,Inactive,0,,9,34.184554,289.5587381,2,0,10,78.89,306.1691906,2.789,0,0.204545455,406,0
50106919,COc1cc(c(c(c1)OC)/C=C/2\c3ccccc3NC2=O)OC,Inactive,0,,12,25.950519,286.0808033,2,1,7,56.79,311.115758,2.846,0,0.075,415,0
50106923,CCCN1CCCC2C1Cc3cnc(nc3C2)N,Inconclusive,10,35.4813,6,31.036968,286.343585,4,1,4,55.04,318.1378021,2.064,0,0.227272727,284,0
50106924,CN(CC#C)Cc1ccccc1,Inactive,0,,6,17.704898,197.1378241,1,0,4,3.24,195.0814771,2.553,0,0.111111111,146,0
50106929,COc1cc2c(ccnc2cc1)[C@H]([C@@H]3C[C@H]4CCN3C[C@H]4C=C)O,Active,41,12.5893,20,71.56835,676.2374656,10,4,14,174.16,746.3349356,3.444,0,0.174757282,483,0
50106930,CCCN1CCCC2C1Cc3c(C2)[nH]nc3,Inactive,0,,5,28.623761,260.6872989,2,1,3,31.92,291.1269031,3.368,0,0.243902439,219,0
50106931,CCCCCCCCCC(=O)NC(CN1CCOCC1)[C@@H](c2ccccc2)O,Active,42,12.5893,6,48.569073,432.3370799,5,2,15,61.8,426.2649208,5.052,0,0.235294118,737,0
50106932,CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)OC(=O)C)O)C,Inconclusive,24,0.1122,0,67.925592,638.9255905,8,3,26,130.36,616.3975188,6.511,0,0.29,1626,0
50106934,C1CCN(C1)C(=S)[S-],Active,43,3.5481,0,14.738484,147.6114917,1,1,2,35.33,164.0441904,0.997,0,0.19047619,51,0
50106935,CN1CCN(CC1)CCCN2c3c(Sc4ccccc24)ccc(c3)Cl,Active,88,0.7943,12,47.454624,544.1257925,11,4,14,184.22,605.1598637,3.734,0,0.109589041,544,0
50106936,C[n+]1cccc(c1)OC(=O)N(C)C,Inactive,0,,6,21.045691,197.8320783,2,0,5,33.42,260.0160398,2.828,0,0.111111111,144,0
50106938,c1ccc(cc1)Nc2ncnc3c2ncn3[C@H]4[C@@H]([C@H]([C@H](O4)CO)O)O,Inactive,0,,15,27.100519,274.8558748,8,4,7,125.55,343.128054,0.612,0,0.119047619,539,0
50106940,CCCCCC(c1cc(ccc1)OCc2nc3ccccc3cc2)O,Inconclusive,10,35.4813,16,30.566175,326.7842884,2,1,10,42.35,335.188529,5.619,0,0.14,647,0
50106942,C1CN(CC=C1c2ccc(cc2)F)CC(COc3ccc(cc3)C(=O)N)O,Active,44,7.9433,12,32.053968,370.010376,4,2,9,75.79,406.1459485,2.791,0,0.115384615,791,0
50106943,c1ccc(c(c1)C(=O)c2cc(c(c(c2)O)O)[N+](=O)[O-])F,Inactive,0,,12,12.162656,226.8151244,1,2,7,100.67,277.0386506,3.836,0,0,296,0
50106945,CNc1cc(nc(n1)NC)NS(=O)(=O)c2ccc(cc2)N,Inactive,0,,12,30.953726,303.3816963,8,4,8,130.41,380.0589002,2.105,0,0.048780488,369,0
50106946,CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCN3CCN(CC3)c4ccccc4OC,Active,87,1.4125,16,60.63628,566.1892121,10,3,17,148.1,612.2617706,4.345,0,0.13253012,1151,0
50106948,CCCCN1CCC(CC1)COC(=O)c2cc(c(c3c2OCCO3)N)Cl,Active,46,2.2387,6,39.475796,374.7979771,4,1,10,74.02,418.1426127,3.568,0,0.218181818,655,0
50106949,C1CCN(CC1)CCOc2ccc(cc2)C(=O)c3c(sc4c3ccc(c4)O)-c5ccc(cc5)O,Active,42,12.5893,21,38.163796,446.8949066,2,2,9,98.24,509.1427571,6.166,0,0.111111111,1047,0
50106951,COC1(COc2ccccc2O1)C3=NCCN3,Inactive,0,,6,24.546105,229.7247903,3,1,3,52.08,270.07712,1.055,0,0.151515152,234,0
50106956,CN1CCc2c(CC1)c(ccc2)Cl,Inactive,0,,6,19.218105,205.2653505,1,0,2,3.24,231.0581548,2.911,0,0.172413793,136,0
50106957,CCN(CC)C(=O)c1ccc(cc1)[C@H](c2cc(ccc2)OC)N3C[C@@H](N(C[C@H]3C)CC=C)C,Active,44,4.4668,12,51.449073,463.4537165,4,0,14,36.02,449.3042275,4.834,0,0.180555556,774,0
50106959,CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1cc(c(cc1)O)O,Inconclusive,10,35.4813,6,48.625901,459.1807471,2,3,21,69.56,417.3242942,9.199,0,0.232876712,1155,0
50106961,CC1CCN(CC1)CC[C@H]2CCCN2S(=O)(=O)c3cccc(c3)O,Inconclusive,10,22.3872,6,42.559003,354.6461808,4,1,7,69.23,388.1587415,3.342,0,0.222222222,516,0
50106962,CCCCCCCCCCCCCCCCCCNC(=O)OCC(COP(=O)([O-])OCC[n+]1cscc1)OC,Inactive,0,,5,80.877971,583.5395782,8,1,31,148.08,592.3311097,8.975,0,0.260869565,1857,0
50106963,Cc1c(c(ccc1)C)NC(=O)CN2CCN(CC2)CC(COc3ccccc3OC)O,Inactive,0,,12,48.512245,462.0217431,5,2,13,74.27,499.200462,2.622,0,0.161764706,929,0
50106964,COc1ccc(cc1)NC(=O)/C=C/c2ccc(cc2)Cl,Inconclusive,10,25.1189,12,19.258898,261.4759071,2,1,6,38.33,287.0713064,3.802,0,0.029411765,441,0
50106967,Cc1cccc(c1)C2CN(CCc3c(c(c(cc23)O)O)Cl)C,Inactive,0,,12,26.647347,316.8244127,1,2,6,43.7,397.0444187,4.525,0,0.136363636,329,0
50106968,CC(=O)SC1CC2=CC(=O)CC[C@@]2(C3C1[C@@H]4CC[C@]5([C@]4(CC3)C)CCC(=O)O5)C,Inactive,0,,0,42.052624,405.0018923,4,0,5,85.74,416.2021305,3.445,0,0.31147541,575,0
50106969,C1CN(CCC12C(=O)NCN2c3ccccc3)CCCC(=O)c4ccc(cc4)F,Active,88,1,12,37.675589,394.45242,5,1,7,52.65,431.177583,4.149,0,0.157894737,836,0
50106970,CC\1=C(c2c(/C1=C\c3ccc(cc3)S(=O)C)ccc(c2)F)CC(=O)O,Inactive,0,,12,25.123519,322.8259098,3,1,8,73.58,356.0882436,3.623,0,0.071428571,500,0
50106974,Cc1c(c(=O)n2CCCCc2n1)CCN3CCC(CC3)c4noc5c4ccc(c5)F,Active,86,3.1623,15,38.873589,371.9616538,2,0,6,64.16,410.2118043,3.725,0,0.210526316,887,0
50106977,CN1C2CC(CC1C3C2O3)OC(=O)C(CO)c4ccccc4,Inactive,0,,6,32.110554,305.7142724,5,1,7,62.3,383.0732203,1.636,0,0.222222222,435,0
50106979,CN=c1nc(n(s1)-c2ccccc2)-c3ccccc3,Active,42,11.2202,17,23.494898,267.3745647,2,0,3,58.42,347.0091805,5.147,0,0.029411765,286,0
50106981,CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C\C(=O)O)/C)/C,Inactive,0,5.6234,0,31.567796,343.8813937,2,1,11,37.3,300.2089301,6.254,0,0.18,453,0
50106983,C[C@@H](CN1CCC(CC1)Cc2ccccc2)[C@H](c3ccc(cc3)O)O,Active,49,0.631,12,35.19621,366.7247322,2,2,9,43.7,375.1965069,4.745,0,0.178571429,653,0
50106984,CCN1CCC[C@H]1CNC(=O)c2c(c(cc(c2OC)Cl)Cl)O,Active,42,15.8489,6,36.693382,425.8326519,9,6,17,176.86,496.1015358,1.619,0,0.172413793,372,0
50106985,COc1ccc(cc1)-n2c(cc(n2)C(F)(F)F)-c3ccc(cc3)Cl,Inconclusive,10,31.6228,17,21.043484,275.9246431,1,0,9,27.05,352.0590253,5.533,0,0.055555556,457,0
50106987,CN1CCc2cc(c(cc2C(C1)c3ccccc3)O)O,Inconclusive,10,35.4813,12,25.13414,284.3173603,1,2,4,43.7,349.067741,3.466,0,0.12195122,297,0
50106990,C1Cn2c(nc3ccccc3c2=O)-c4c1c5ccccc5[nH]4,Inactive,0,,19,19.129691,243.4542675,1,1,0,50.68,287.105862,3.885,0,0.057142857,394,0
50106993,COC(=O)[C@@H]1[C@H](CC[C@H]2[C@@H]1C[C@H]3c4c(CCN3C2)c5ccccc5[nH]4)O,Inconclusive,10,25.1189,9,35.450589,347.1392758,4,2,4,65.56,390.1710204,3.234,0,0.222222222,510,0
50106996,CC(C)COC(=O)OCN1C(=O)CN(CC1=O)CCN2CC(=O)N(C(=O)C2)COC(=O)OCC(C)C,Inconclusive,10,35.4813,0,58.501038,480.4257587,14,0,19,152.3,514.2274933,0.042,0,0.228571429,1260,0
50106998,c1ccc(cc1)-n2c(ccn2)NS(=O)(=O)c3ccc(cc3)N,Inactive,0,,17,23.760898,257.2117007,5,2,5,98.39,314.0837467,2.531,0,0,433,0
50107001,C(=O)(N)NN,Inactive,0,,0,5.957242,88.76401842,4,3,1,81.14,111.0199395,-1.654,0,0,19,0
50107003,COc1ccc(cc1)CCCOc2c(ccc(c2)CCn3ccnc3)OC,Active,84,4.4668,17,38.984589,370.3388018,1,0,12,45.51,402.1710204,4.349,0,0.127272727,755,0
50107005,CCCN(CCC)CCc1c2CC(=O)Nc2ccc1,Active,42,10,6,31.348175,293.6847341,3,1,9,32.34,296.1655411,2.766,0,0.2,313,0
50107006,CC[C@H](CO)Nc1nc2c(c(n1)NCc3ccccc3)ncn2C(C)C,Inconclusive,10,35.4813,15,35.683382,323.7263675,6,3,12,87.89,354.2168095,3.506,0,0.153846154,513,0
50107010,C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)c4ccccc4)C,Inactive,0,,6,34.560968,338.4576197,4,1,10,125.26,380.1583511,0.576,0,0.215686275,456,0
50107012,C[n+]1c2c(c3ccc4c(c3c1)OCO4)ccc5cc6c(cc52)OCO6,Inconclusive,10,15.8489,18,24.948898,282.9344642,0,0,1,40.8,367.0611356,6.056,0,0.075,501,0
50107013,CCCC[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)c4ccccc4)C,Inactive,0,,6,40.22621,374.8982109,4,1,11,59.06,439.1358205,2.795,0,0.245614035,604,0
50107014,Cc1cc(c([nH]1)/C=C\2/c3ccccc3NC2=O)C,Active,45,7.9433,11,17.582898,221.4553882,2,2,3,44.89,238.1106131,2.328,0,0.0625,277,0
50107017,CC(=C)[C@H]1Cc2c(O1)ccc3c2O[C@@H]4COc5cc(c(cc5[C@@H]4C3=O)OC)OC,Inconclusive,10,25.1189,12,34.588554,354.4315022,1,0,6,63.22,394.1416384,2.558,0,0.156862745,670,0
50107023,CC\1=C(c2c(/C1=C\c3ccc(cc3)S(=O)(=O)C)ccc(c2)F)CC(=O)O,Inactive,0,,12,27.221519,331.6161365,4,1,8,79.82,372.0831582,4.431,0,0.069767442,523,0
50107024,CCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,Inactive,0,,0,61.13235,505.6083504,4,1,27,63.6,463.3428368,8.78,0,0.283950617,1013,0
50107025,CN1CCc2c(c(c(cc2C(C1)c3cc(ccc3)Cl)O)O)Cl,Active,42,12.5893,12,23.787726,314.7394959,1,2,6,43.7,416.9897963,4.71,0,0.12195122,329,0
50107026,C1CC(N(C1)C(=O)CCC(=O)O)C(=O)O,Inactive,0,,0,19.065691,198.9023792,6,2,6,94.91,215.0793725,-0.787,0,0.214285714,186,0
50107028,C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)c4ccccc4)C,Inactive,0,,6,33.666968,323.010257,4,1,8,59.06,397.0888703,1.445,0,0.229166667,456,0
50107031,C[C@@H](C(=O)C1=Nc2c(NC1)nc([nH]c2=O)N)O,Inconclusive,10,28.1838,6,17.241277,207.6795906,6,4,5,133.46,237.0861892,-1.088,0,0.107142857,238,0
50107033,CCN(CC)CCNC(=O)c1c(ccc(c1)S(=O)(=O)C)OC,Inconclusive,10,35.4813,6,39.740175,333.6249123,5,1,12,84.09,364.122356,2.074,0,0.166666667,383,0
50107036,C1CCC(CC1)C(CCN2CCCCC2)(c3ccccc3)O,Inconclusive,10,19.9526,6,37.382624,342.1519124,2,1,6,23.47,337.2172423,5.033,0,0.254545455,380,0
50107040,C1CN(c2ccccc21)C(=O)C(Cc3cc(c(cc3)O)O)C#N,Inconclusive,10,15.8489,12,21.089312,285.6508781,3,2,5,84.56,308.1160924,1.584,0,0.102564103,456,0
50107042,C1CSS[C@@H]1CCCCC(=O)O,Inactive,0,,0,18.542898,186.5299198,2,1,6,87.9,206.0435217,2.072,0,0.269230769,155,0
50107044,Cc1ccc(cc1)/C(=C\CN2CCCC2)/c3ccccn3,Active,44,6.3096,12,28.863761,305.6166265,2,0,5,16.13,314.1549764,4.525,0,0.133333333,352,0
50107046,C1CN(CCN1CCc2ccc(cc2)N)c3cccc(c3)C(F)(F)F,Active,86,2.2387,12,30.959554,313.6849955,3,1,9,32.5,349.1765824,3.97,0,0.14893617,625,0
50107049,CC1c2c(C(=O)N(C1=O)C)nc[nH]2,Inactive,0,,5,15.714863,151.3363175,4,1,2,66.06,179.0694765,-0.509,0,0.136363636,122,0
50107052,C1CC(c2ccccc2C1)C3=NCCN3,Inactive,0,,6,20.984519,220.6500948,2,1,1,24.39,236.1080262,2.786,0,0.181818182,186,0
50107055,COc1c(cc2c(c1)c(nc(n2)N3CCN(CC3)C(=O)C4CCCO4)N)OC,Inactive,0,,10,41.489382,364.0478139,7,1,7,103.04,423.167332,1.649,0,0.181818182,705,0
50107057,c1ccc(cc1)CC(CS)C(=O)NCC(=O)O,Inactive,0,,6,21.254105,235.5459864,4,2,8,105.2,253.0772643,1.332,0,0.125,257,0
50107062,C1CCN(C(C1)CN2CCCC2)C(=O)Cc3cc(c(cc3)Cl)Cl,Inconclusive,10,25.1189,6,33.508175,346.3423802,3,0,6,23.55,390.1032465,4.397,0,0.224489796,462,0
50107063,C=CCN1CCc2cc(c(cc2C(C1)c3ccccc3)O)O,Inconclusive,10,15.8489,12,27.320554,316.2728709,1,2,5,43.7,375.083391,4.081,0,0.111111111,338,0
50107064,CN1CCN(CC1)CC/C=C\2/c3ccccc3Sc4c2cc(cc4)S(=O)(=O)N(C)C,Inconclusive,10,2.5119,12,47.91221,428.039368,5,0,8,77.54,479.1467969,3.807,0,0.147540984,711,0
50107065,CN(C)CCCN1c2ccccc2Sc3c1cc(cc3)C(F)(F)F,Active,44,7.9433,12,32.13314,327.6688012,2,0,10,31.78,388.098782,5.738,0,0.133333333,400,0
50107068,c1cc(c(cc1/C=C(/C(=O)NCCCNC(=O)/C(=C/c2cc(c(cc2)O)O)/C#N)\C#N)O)O,Inactive,0,,12,26.42014,419.6691669,6,6,12,186.7,448.1382844,1.794,0,0.056603774,1058,0
50107071,COc1ccc(cc1)C=C(C#N)C#N,Inactive,0,,6,11.981656,185.2479084,2,0,3,56.81,184.0636629,1.573,0,0.045454545,188,0
50107074,C1CC(CN(C1)CCC=C(c2ccccc2)c3ccccc3)C(=O)O,Active,42,11.2202,12,31.781382,361.4518148,3,1,7,40.54,371.1652068,5.03,0,0.134615385,523,0
50107075,COc1ccc(cc1)-c2n[n+](c(cc2)N)CCCC(=O)O,Inactive,0,,12,23.871726,290.2291382,4,2,9,89.32,367.0531535,4.014,0,0.1,420,0
50107076,CCN(CC)CCOC(=O)c1cc(c(cc1OC)N)Cl,Inactive,0,,6,31.000554,304.2407447,4,1,13,64.79,336.1007479,2.889,0,0.162790698,341,0
50107077,CCCCCCCCCCCCCCSCC(=O)O,Inactive,0,,0,38.220624,318.7452315,2,1,17,62.6,288.2123013,7.403,0,0.294117647,467,0
50107079,CC(CN1c2ccccc2CCc3ccccc31)CN(C)C,Inconclusive,10,15.8489,12,38.67221,406.7734712,6,2,11,81.08,410.2205574,3.911,0,0.133333333,344,0
50107082,Cc1ccc(cc1)S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)CCl,Inconclusive,10,12.5893,12,28.191726,308.7076012,4,1,9,71.62,351.0695921,3.163,0,0.097560976,434,0
50107085,C1CN(CCN1CCCn2c(=O)n3ccccc3n2)c4cc(ccc4)Cl,Active,44,6.3096,15,34.861761,361.1517429,3,0,6,45.78,407.1279657,4.452,0,0.14,690,0
50107088,CCN(CC)C(=S)SSC(=S)N(CC)CC,Inconclusive,10,2.8184,0,30.38414,272.2730042,2,0,13,121.26,296.0509326,3.24,0,0.222222222,212,0
50107091,CC([C@H]([C@H]1CNc2c(N1)c(=O)[nH]c(n2)N)O)O,Inconclusive,10,3.5481,6,23.022519,260.4875609,6,6,6,136.29,313.0708448,0.923,0,0.138888889,238,0
50107092,c1ccc(cc1)CCNC(=O)/C(=C/c2cc(c(cc2)O)O)/C#N,Active,63,3.9811,12,19.769312,295.3708781,3,3,7,93.35,308.1160924,2.557,0,0.051282051,514,0
50107094,COc1cc(cc(c1O)O)C=C(C#N)C#N,Inactive,0,,6,11.981656,202.8283618,2,2,5,97.27,216.0534921,0.922,0,0.041666667,198,0
50107096,CCSC(=Nc1ccc(cc1)C(F)(F)F)N,Inactive,0,,6,20.087484,230.186759,2,1,9,63.68,284.0361817,3.478,0,0.103448276,242,0
50107097,CN(C)CCCCSC(=N)N,Inconclusive,10,35.4813,0,25.210933,226.02625,3,2,9,78.41,247.067674,1.959,0,0.1875,126,0
50107098,Cc1c(ccc(c1)-c2noc(n2)C)-c3ccc(cc3)C(=O)N4CCc5c4cc6c(c5)OCC67CCN(CC7)C,Active,42,7.9433,23,46.565831,494.4204988,4,0,6,71.7,556.2241186,6.003,0,0.150684932,1426,0
50107099,c1cc(ccc1Oc2c(cc(cn2)Cl)Cl)Oc3c(cc(cn3)Cl)Cl,Inactive,0,,18,16.897656,292.2129532,2,0,8,44.24,399.9339882,6.424,0,0,588,0
50107101,CC(C)(C)c1cc(cc(c1O)C(C)(C)C)/C=C(\C#N)/C(=S)N,Active,42,11.2202,6,27.376968,327.4652835,2,2,12,102.13,316.1609344,4.196,0,0.173913043,288,0
50107104,c1ccc2c(c1)c(c[nH]2)/C=C(\C#N)/C(=O)c3cc(c(cc3)O)O,Inactive,0,,15,15.396484,269.4779607,2,3,5,97.11,304.0847922,2.909,0,0,456,0
50107110,CC(C)NP(=O)(NC(C)C)OP(=O)(NC(C)C)NC(C)C,Inactive,0,,0,56.414624,326.120502,7,4,18,111.11,342.1949641,1.348,0,0.226415094,256,0
50107113,CC(C)(C)NC(=O)C1CN(CCN1C(=O)OCc2ccccc2)c3nc4cc(c(cc4c(n3)N)OC)OC,Inactive,0,,16,51.433038,476.9893165,9,2,14,132.14,522.2590682,3.502,0,0.152777778,1095,0
50107118,c1c(cc(c(c1O)O)O)C=C(C#N)C#N,Inactive,0,,6,7.879242,185.5323772,2,3,4,108.27,202.0378421,1.03,0,0,183,0
50107120,C1CN(CCC1C(=O)c2ccc(cc2)F)CCn3c(=O)c4ccccc4[nH]c3=O,Active,89,0.5623,16,41.222796,484.7515169,8,5,13,190.23,545.1809577,1.484,0,0.134328358,832,0
50107121,C1CC(OC1)n2cnc3c2ncnc3N,Inactive,0,,9,19.221277,158.5791372,5,1,2,78.85,205.09636,0.457,0,0.153846154,185,0
50107125,C1CSC2=NC(CN21)c3ccccc3,Inconclusive,10,35.4813,6,20.211691,204.5671496,2,0,1,40.9,240.0487971,2.981,0,0.142857143,195,0
50107128,c1cc(c(cc1C2C(C(=O)c3c(cc(cc3O2)O)O)O)O)O,Inactive,0,,12,15.992484,252.203228,2,5,6,127.45,304.0583027,1.449,0,0.058823529,368,0
50107130,CC(COc1ccc(cc1)/C=C/c2ccccc2)[N+](C)(C)C,Inconclusive,10,22.3872,12,32.979382,343.1282702,0,0,10,9.23,423.1059125,5.743,0,0.12244898,495,0
50107133,CC/C(=C(\c1ccccc1)/c2ccc(cc2)OCCN(C)C)/c3ccccc3,Active,85,3.1623,18,47.218659,547.85966,8,4,20,144.6,563.2519171,4.891,0,0.115384615,644,0
50107134,Cc1c2c(cs1)C(=O)Nc3ccccc3N2C(=O)CN4CCN(CC4)C,Inactive,0,,11,37.872968,375.1106921,6,1,4,84.13,442.0997024,1.815,0,0.134615385,508,0
50107136,CN([C@@H]1CC[C@]2(CCCO2)C[C@H]1N3CCCC3)C(=O)Cc4ccccc4,Inactive,0,,6,41.816624,357.7704247,4,0,5,32.78,356.2463783,3.025,0,0.25862069,545,0
50107138,CCCN(CCC)C1Cc2cc(c(cc2C1)OC)OC,Inconclusive,10,14.1254,6,41.617417,392.6350453,5,2,15,96.3,393.2151377,2.522,0,0.186440678,319,0
50107139,CC[C@@]12C=CCN3[C@@H]1[C@]4(CC3)C([C@]([C@@H]2OC(=O)C)(C(=O)OC)O)N(c5cc(c(cc45)[C@]6(CC7CC(CN(C7)CCc8c6[nH]c9ccccc89)(CC)O)C(=O)OC)OC)C=O,Inactive,0,,15,87.978006,822.7418162,16,5,20,254.15,922.3670235,1.797,0,0.211382114,1665,0
50107140,C[C@]12CCC3C([C@@H]1CC[C@]2(C#N)O)CCC4=Cc5nc6nc7ccccc7n6cc5C[C@]34C,Active,88,1.9953,13,38.07621,402.6979565,4,1,3,74.21,438.2419616,5.126,0,0.238095238,870,0
50107142,COC(=O)[C@H]1[C@H](CC[C@@H]2[C@@H]1C[C@H]3c4c(CCN3C2)c5ccccc5[nH]4)O,Active,42,11.2202,9,35.450589,347.1392758,4,2,4,65.56,390.1710204,3.234,0,0.222222222,510,0
50107143,CCCCNc1ccc(cc1)C(=O)OCCN(C)C,Inactive,0,,6,33.264175,297.5354349,4,1,12,41.57,300.1604557,3.319,0,0.177777778,387,0
50107146,Cc1nccc(c1)Cn2c(c(c3c(c2=O)c(ncc3)OCc4ncccn4)-c5cc(c(c(c5)OC)OC)OC)C(=O)OC,Inactive,0,,28,51.97221,540.0857225,6,0,16,136.78,619.183376,4.143,0,0.094594595,1068,0
50107147,C1CCC(CC1)NC(=S)N2CCC(CC2)c3cnc[nH]3,Inactive,0,,5,38.285796,379.6054687,7,4,8,150.64,408.1831264,2.414,0,0.196428571,407,0
50107148,C[C@]12CC=C3C([C@@H]1CC[C@@H]2C(=O)CN4CCN(CC4)c5nc(nc(c5)N6CCCC6)N7CCCC7)CCC8=CC(=O)C=C[C@@]83C,Inactive,0,,6,73.425178,706.2174932,12,2,12,147.48,726.4104834,7.19,0,0.23364486,1708,0
50107151,CCCCCCCCC(=O)NCc1cc(c(cc1)O)OC,Inactive,0,,6,33.050589,306.1533441,2,2,13,58.56,293.1990937,4.328,0,0.208333333,486,0
50107155,CN(CCc1cc(c(cc1)OC)OC)CCc2cc(c(cc2)OC)OC,Active,83,6.3096,12,42.86021,379.3656597,1,0,15,40.16,395.1863361,3.703,0,0.157894737,663,0
50107156,c1cc(c(cc1C=C(C#N)C(=S)N)O)O,Inactive,0,,6,9.885656,197.8876332,2,3,5,122.36,220.0306485,0.739,0,0,185,0
50107158,Cc1c(c(c2CCC(Oc2c1C)(C)CN3CCN(CC3)c4nc(nc(c4)N5CCCC5)N6CCCC6)C)O,Active,44,7.0795,12,63.603522,546.7745607,6,1,10,68.2,592.3059301,7.236,0,0.23255814,1167,0
50107159,CN([C@@H]1CC[C@]2(CCCO2)C[C@H]1N3CCCC3)C(=O)Cc4cc(c(cc4)Cl)Cl,Active,42,11.2202,6,51.319038,458.9247077,7,1,9,95.53,520.1565485,3.432,0,0.23880597,632,0
50107160,CC[C@@]12C=CCN3[C@@H]1[C@]4(CC3)C([C@]([C@@H]2OC(=O)C)(C(=O)OC)O)N(c5cc(c(cc45)[C@]6(CC7CC(CN(C7)CCc8c6[nH]c9ccccc89)(CC)O)C(=O)OC)OC)C,Inconclusive,10,35.4813,15,89.20642,816.5880482,15,5,21,237.08,908.387759,2.966,0,0.217741935,1640,0
50107161,C1CCC(C(C1)N2CCC(CC2)c3ccccc3)O,Inactive,0,,6,30.823382,290.2639585,2,1,3,23.47,295.1702921,3.406,0,0.239130435,353,0
50107163,COc1ccccc1N2CCN(CC2)CCN(c3ccccn3)C(=O)C4CCCCC4,Inconclusive,10,31.6228,12,53.591866,517.8344508,9,2,12,123.51,538.2791349,4.09,0,0.168831169,807,0
50107164,c1ccc(cc1)Cn2c3ccccc3c(n2)-c4ccc(o4)CO,Inactive,0,,20,21.387312,260.0001773,2,1,5,51.19,304.1211778,3.42,0,0.051282051,459,0
50107169,CN1CCN(CC1)CCCN2c3ccccc3Sc4c2cc(cc4)C(F)(F)F,Active,85,2.8184,12,41.092382,401.964583,3,0,9,35.02,479.1176589,5.893,0,0.160714286,638,0
50107173,CCN(CC)C(=O)N[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C1)C,Inconclusive,10,25.1189,9,36.847796,322.8452904,4,2,6,51.37,340.2263115,2.351,0,0.20754717,487,0
50107177,CCCN(CCC)[C@H]1CCc2c(ccc(c2C1)O)F,Active,43,7.0795,6,30.933175,291.3919914,1,1,9,23.47,301.1608703,4.001,0,0.222222222,278,0
50107178,CC(C)C(CCCN(C)CCc1cc(c(cc1)OC)OC)(C#N)c2cc(c(cc2)OC)OC,Active,87,1.4125,12,53.359073,488.8654103,2,0,20,63.95,490.2598354,5.479,0,0.191780822,940,0
50107183,CCCOc1ccccc1-c2nc3n[nH]nc3c(=O)[nH]2,Inactive,0,,15,19.725691,228.6439263,3,2,5,96.55,271.1069247,3.392,0,0.090909091,335,0
50107185,COc1cc(cc(c1OC)OC)-c2c(n(c(=O)c3c2ccc(c3)OCc4ccccn4)-c5ccc(cc5)N)C(=O)OC,Inconclusive,10,5.6234,28,54.501417,573.8470498,8,3,17,207.11,665.1679298,3.438,0,0.064102564,1112,0
50107191,CCCN(CCC)[C@@H]1CCc2c(ccc(c2C1)O)F,Inactive,0,,6,30.933175,291.3919914,1,1,9,23.47,301.1608703,4.001,0,0.222222222,278,0
50107192,COc1ccccc1NC(=O)Nc2nc(nc3ccccc32)-c4cnccc4,Inactive,0,,22,26.738519,319.6730511,6,2,5,89.03,371.1382248,2.964,0,0.022222222,624,0
50107195,Cc1c(c(ccc1)C)NC2=NCCCS2,Inactive,0,,6,23.264519,234.219593,2,1,4,49.69,256.0800972,3.309,0,0.151515152,200,0
50107197,COc1c(c(cc(c1)/C=C(\C#N)/C(=O)c2cc(c(cc2)O)O)I)O,Inactive,0,,12,20.242484,309.9353883,2,3,9,110.78,436.9760205,3.415,0,0.027777778,459,0
50107199,CN1CCCCC1CCN2c3ccccc3Sc4c2cc(cc4)SC,Active,88,1.5849,12,38.456589,367.5066438,2,0,6,57.08,406.1304185,6.456,0,0.169811321,477,0
50107202,CN1C2CCC1CC(C2)OC(=O)c3c[nH]c4ccccc43,Active,84,5.6234,9,28.891347,281.5215693,3,1,4,45.33,320.1291556,3.946,0,0.186046512,411,0
50107203,CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C=C(C#N)C#N,Inconclusive,10,15.8489,6,25.370554,306.3198008,2,1,10,67.81,282.1732133,4.464,0,0.186046512,273,0
50107206,c1c([nH]cn1)/C=C/C(=O)O,Inactive,0,,5,9.497242,118.1040468,3,2,3,65.98,138.0429274,-0.138,0,0,97,0
50107208,CN([C@@H]1CCCC[C@H]1N2CCCC2)C(=O)Cc3cc(c(cc3)Cl)Cl,Inconclusive,10,22.3872,6,35.694589,363.6383648,3,0,7,23.55,404.1188965,4.792,0,0.230769231,487,0
50107211,c1cc(c(cc1/C=C(\C#N)/C(=O)c2cc(c(cc2)O)O)O)O,Inactive,0,,12,13.643277,267.362602,2,4,7,121.78,297.0637225,2.455,0,0,415,0
50107213,CCCCCCCC(=O)O[C@@H]1[C@H](C(=C2C1[C@@](C[C@H]([C@]3([C@H]2OC(=O)[C@@]3(C)O)O)OC(=O)CCC)(C)OC(=O)C)C)OC(=O)/C(=C\C)/C,Inconclusive,10,22.3872,0,69.03035,646.5780694,12,2,27,171.96,650.330227,5.102,0,0.260416667,1243,0
50107217,CN([C@H]1CCCC[C@@H]1N2CCCC2)C(=O)Cc3cc(c(cc3)Cl)Cl,Active,43,10,6,35.694589,363.6383648,3,0,7,23.55,404.1188965,4.792,0,0.230769231,487,0
50107219,C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3c2c(ccc3)C1=O)CCCN4C(=O)c5cccc6c5c(ccc6)C4=O,Inactive,0,,20,65.545936,680.5747727,6,0,19,74.76,806.2042302,7.762,0,0.163265306,2162,0
50107220,Cc1cc(cc(c1CC2=NCCN2)C)C(C)(C)C,Inconclusive,10,14.1254,6,29.730175,284.8945074,2,1,8,24.39,280.1706265,4.702,0,0.204545455,262,0
50107223,c1cc(c(cc1C=C(C#N)C#N)O)[N+](=O)[O-],Inactive,0,,6,8.042035,193.8926787,2,1,4,110.95,215.033091,2.002,0,0,218,0
50107227,CCCCC/C=C\CC(/C=C/c1nc(ccc1)CC(CCCCO)O)O,Inactive,0,,6,39.582245,389.9968086,4,3,18,73.58,361.261694,4.27,0,0.213114754,758,0
50107230,Cc1c(n(c(=O)n(c1=O)C)C)NCCCN2CCN(CC2)c3ccccc3OC,Inactive,0,,12,46.301417,389.3384887,3,1,11,71.74,401.2426899,3.882,0,0.183333333,787,0
50107232,CC(C)Oc1c(nccc1)N(C)C2CCN(CC2)Cc3ccccc3,Active,44,6.3096,12,45.187831,443.8564428,7,2,13,103.2,455.2420212,4.195,0,0.151515152,579,0
50107233,Cc1c(c2c3n1[C@@H](COc3ccc2)CN4CCOCC4)C(=O)c5cccc6ccccc65,Active,84,6.3096,19,48.02221,450.5410524,6,1,7,106.45,522.1824577,4.548,0,0.134328358,770,0
50107934,Cc1nc2c(cc(cc2)NC(=O)Nc3cc4c(cc3)nc(cc4N)C)c(c1)N,Inactive,0,,20,25.46214,324.5160433,7,4,6,118.95,372.1698593,1.684,0,0.041666667,755,0
50108216,c1ccc2c(c1)[nH]c(n2)CCC(=O)O,Inactive,0,,9,13.87007,161.3950679,3,2,4,65.98,190.0742276,0.923,0,0.083333333,187,0
50109490,c1ccc(c(c1)-c2nc(no2)-c3ccncc3)Cl,Inactive,0,11.2202,17,13.721656,199.5347882,2,0,3,51.81,257.0355896,3.474,0,0,305,0
50110029,C[n+]1c2c(c3ccc4c(c3c1)OCO4)ccc5cc6c(cc52)OCO6,Inactive,0,,18,24.948898,260.4851671,0,0,1,40.8,332.0922829,5.544,1,0.076923077,501,0
50111016,CN(C)CC/C=C/1\c2ccccc2COc3ccccc31,Inconclusive,10,10,12,26.853347,279.6425665,1,0,5,12.47,279.1623143,3.994,0,0.119047619,331,0
50111208,CCC(=O)c1cc2c(cc1)Sc3ccccc3N2CCCN(C)C,Active,84,4.4668,12,33.434968,326.4443354,3,0,9,48.85,340.1609344,4.431,0,0.145833333,430,0
50111673,C[C@]12CCC(=O)C(=C1CC[C@H]3[C@@H]2CC[C@]4([C@@H]3CCC4=O)C)O,Inactive,0,,0,30.339382,306.2156358,3,1,3,54.37,302.1881947,2.954,0,0.3125,366,0
50111727,CCC1=C[C@H]2C[C@@](c3c(CN(C2)C1)c4ccccc4[nH]3)(c5c(cc6c(c5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC,Inconclusive,10,35.4813,15,93.121662,976.0566686,22,10,32,363.99,1078.427041,0.346,0,0.195804196,1583,0
50112740,C[C@](CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2cc(c(cc2)C#N)C(F)(F)F)O,Inactive,0,,12,28.870898,349.5768229,6,2,12,115.64,430.0610408,2.529,0,0.093023256,681,0
50112788,C[C@H](Cn1cnc2c1ncnc2N)OCP(=O)(O)O,Inactive,0,,9,30.938898,217.1335294,8,3,9,146.19,287.0783406,-1.648,0,0.121212121,315,0
50112812,CN1CCN(CC1)c2c(cc3c(c2F)n(cc(c3=O)C(=O)O)CCF)F,Inactive,0,,10,31.142726,316.3637063,4,1,9,65.78,369.1300261,4.488,0,0.159090909,494,0
50113147,CC(=O)NC(Cc1ccccc1)C(=O)O,Inactive,0,,6,16.787691,199.7409777,4,2,6,66.4,207.0895433,1.063,0,0.107142857,187,0
50113275,CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)N,Inconclusive,10,35.4813,12,55.610659,498.8978895,10,3,16,148.8,547.2352215,2.276,0,0.186666667,1013,0
50113279,CC[C@]12CC(=C)[C@H]3[C@@H]([C@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@@H]34,Inactive,0,,0,31.567796,344.0404456,2,1,3,37.3,324.2089301,3.4,0,0.288461538,431,0
50113283,CN1CC(=O)N2[C@H](C1=O)Cc3c([C@H]2c4cc5c(cc4)OCO5)[nH]c6ccccc36,Inactive,0,,15,31.138933,326.6524274,4,1,2,74.87,389.1375561,1.745,0,0.125,533,0
50113284,CC[C@@]12CCCN3[C@@H]1c4c(CC3)c5ccccc5n4C(=C2)C(=O)OCC,Active,94,0.0316,9,35.257382,329.2410486,3,0,6,34.47,350.1994281,4.9,0,0.211538462,421,0
50113286,c1cn(c(=O)nc1N)[C@H]2C([C@H]([C@H](O2)CO)O)(F)F,Inactive,0,,6,21.458484,235.6518584,5,3,7,110.6,299.04844,0.651,0,0.161290323,253,0
50125750,c1c(c(c[nH]c1=O)Cl)O,Inactive,0,,6,6.410828,118.5588284,0,2,2,53.09,144.993056,1.032,0,0,67,0
50125752,CN(C1CCN(CC1)c2nc3ccccc3n2Cc4ccc(cc4)F)c5nccc(=O)[nH]5,Active,64,1.7783,21,38.731175,383.651556,4,1,7,70.05,432.2073876,5.358,0,0.122807018,870,0
50125753,C[C@H](CCCC(C)C)[C@@H]1CC[C@H]2[C@@]1(CCCC2=CC=C3C[C@H](C[C@@H](C3=C)O)O)C,Inactive,0,,0,48.101108,448.1497448,2,2,12,40.46,400.3341306,8.71,0,0.287671233,695,0
50125778,CCCC(=O)O[C@@]1([C@@H](C[C@H]2[C@@]1(CC(=O)[C@]3([C@@H]2CCC4=CC(=O)C=C[C@@]43C)F)C)C)C(=O)CCl,Inconclusive,22,3.9811,0,42.353624,458.2372321,5,0,12,77.51,478.19223,2.938,0,0.276923077,717,0
50125799,CCCCCC[C@H](C/C=C\CCCCCCCC(=O)O)O,Inactive,0,,0,38.127038,340.9819447,3,2,18,57.53,298.2507949,6.107,0,0.272727273,546,0
50125808,COc1nc(nc2c1ncn2[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O)N,Inactive,0,,9,25.510105,228.3320132,8,4,8,148.77,297.1073186,-0.774,0,0.166666667,343,0
50125822,CC1(CCC(c2c1ccc(c2)NC(=O)c3ccc(cc3)C(=O)O)(C)C)C,Inactive,0,,12,29.906175,346.4745151,4,2,8,66.4,351.1834437,5.902,0,0.156862745,573,0
50125823,CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3,Inactive,0,,12,26.42014,296.7930947,4,0,6,40.62,308.1524779,3.71,0,0.11627907,380,0
50125851,CC12C3C4C(C(C1(CC5C2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O,Inactive,0,,0,27.341726,262.4726041,7,2,6,105.59,310.1052529,-0.988,0,0.325,282,0
50125858,CCCCCCC(C/C=C/CCCCCCCC(=O)O)O,Inactive,0,,0,38.127038,340.9819447,3,2,18,57.53,298.2507949,6.107,0,0.272727273,546,0
50125859,c1c(occ(c1=O)O)CO,Inactive,0,,6,9.433242,127.2274385,1,2,3,70.67,142.0266087,-0.009,0,0.0625,88,0
50125861,CC1C(C(CC(O1)OC2CC(OC(C2O)C)Oc3cc4cc5c(C(=O)C(C(C5)C(C(=O)C(C(C)O)O)OC)OC6CC(C(C(O6)C)O)OC7CC(C(C(O7)C)O)OC8CC(C(C(O8)C)O)(C)O)c(c4c(c3C)O)O)O)O,Inconclusive,10,35.4813,10,106.075732,979.8062195,21,11,35,358.2,1084.472653,-0.394,0,0.263157895,3779,0
50125871,CC(C)(C)CC(C)(C)c1ccc(cc1)O,Inactive,0,,6,24.050554,228.3246354,0,1,9,20.23,206.1670653,5.685,0,0.216216216,181,0
50125893,CC1=C(C(=O)C(=C(C1=O)C)C(CCCCCC(=O)O)c2ccccc2)C,Inactive,0,,6,31.297382,367.5244403,4,1,12,71.44,354.1831093,3.421,0,0.173076923,505,0
50125901,C1C2N1C(=O)N=C2N,Inactive,0,,0,9.064035,89.53506973,4,1,1,58.46,111.0432618,-1.359,0,0.153846154,56,0
50125911,CCCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-],Inactive,0,,0,55.817073,445.2216001,7,0,24,118.18,435.2416496,5.609,-1,0.279411765,736,0
50125937,CN(CCCN1CCc2cc(c(cc2CC1=O)OC)OC)C[C@H]3Cc4cc(c(cc34)OC)OC,Inconclusive,22,2.5119,12,53.450659,475.5791783,3,0,15,60.47,504.2391,2.926,0,0.194444444,1090,0
124889791,CC(c1ccccc1)n2cncc2C(=O)OC,Inactive,0,,11,21.478898,210.646563,3,0,6,44.12,230.1055277,2.451,0,0.096774194,244,0
144203554,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4CCCC4)CCc5c3ccc(c5)O,Inconclusive,10,25.1189,6,42.229452,401.3946108,2,1,7,46.53,396.266445,7.669,0,0.292307692,777,0
144203555,C[C@@]12CC[C@@H](C1(C)C)C[C@H]2OC(=O)CSC#N,Inactive,0,,0,26.584933,247.868203,3,0,7,75.39,253.1136498,3.218,0,0.305555556,258,0
144203556,c1cc2c(c(c1)O)nccc2,Inactive,0,,16,16.489691,246.508834,3,3,4,90.65,283.0844579,3.379,0,0,99,0
144203557,CC(C)(C)c1c(ccc(c1)O)O,Inactive,0,,6,15.304898,167.9309236,0,2,6,40.46,166.0993797,2.816,0,0.153846154,98,0
144203559,CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccccc3,Inactive,0,,24,74.617178,905.3565769,14,4,23,241.96,926.3738232,7.516,0,0.06557377,479,0
144203560,C=C[C@H]1CN2CCC1C[C@@H]2[C@H](c3ccnc4ccccc34)O,Active,41,14.1254,10,27.350554,280.9193267,3,1,4,36.36,294.1732133,2.689,0,0.181818182,416,0
144203561,CC(=CCC/C(=C/CO)/C)C,Inactive,0,,0,19.677726,185.0336143,1,1,8,20.23,154.1357652,2.524,0,0.206896552,122,0
144203563,c1ccc2c(c1)C(OS2(=O)=O)(c3ccc(cc3)O)c4ccc(cc4)O,Inactive,0,,18,23.696898,293.786361,3,2,4,92.21,354.0561945,3.002,0,0.025641026,409,0
144203565,C(C(CS)S)O,Inactive,0,,0,13.305656,106.2526874,1,1,5,97.83,124.0016569,0.719,0,0.214285714,29,0
144203566,[C@H]([C@@H](C(=O)O)S)(C(=O)O)S,Inactive,0,,0,13.035242,144.6464347,4,2,7,152.2,181.9707507,-0.342,0,0.125,70,0
144203567,C(CC(=O)O)C(=O)C(=O)O,Inactive,0,,0,9.433242,131.0781392,5,2,6,91.67,146.0215233,-1.056,0,0.125,85,0
144203568,CN1CCN(CC1)CCCN2c3ccccc3Sc4c2cc(cc4)C(F)(F)F,Active,85,2.8184,12,41.092382,401.964583,3,0,9,35.02,479.1176589,5.893,0,0.160714286,638,0
144203569,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OP(=O)(O)O)CCc4c3ccc(c4)O,Inactive,0,,6,37.684175,315.427358,4,3,6,96.8,352.1439605,3.003,0,0.244897959,472,0
144203570,COC(=O)[C@H]1[C@H](CC[C@@H]2[C@@H]1C[C@H]3c4c(CCN3C2)c5ccccc5[nH]4)O,Inconclusive,10,22.3872,9,33.937382,323.3717494,4,2,4,65.56,354.1943427,2.722,0,0.230769231,510,0
144203573,C1CCN(CC1)CCC(c2ccccc2)(c3ccccc3)O,Active,41,14.1254,12,29.310175,299.5750098,2,1,6,23.47,295.1936144,3.952,0,0.170212766,380,0
144203574,CC(C)(C)c1ccc(cc1)CN2CCN(CC2)C(c3ccccc3)c4ccc(cc4)Cl,Active,84,2.8184,18,43.482245,471.7297062,2,0,10,6.48,504.1865822,8.164,0,0.147058824,840,0
144203575,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]([C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O,Inactive,0,,0,54.807108,536.2110637,12,8,14,206.6,584.2832768,-0.808,0,0.305882353,1202,0
144203577,C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C,Inactive,0,,0,56.93835,502.9263886,7,6,11,122.05,494.3719727,3.321,0,0.317647059,637,0
144203578,c1ccc2c(c1)ncc(n2)NS(=O)(=O)c3ccc(cc3)N,Inactive,0,,16,22.234484,239.915716,6,2,4,106.35,300.0680966,1.566,0,0,417,0
144203579,CN1[C@@H]2CC[C@H]1CC(C2)OC(c3ccccc3)c4ccccc4,Active,85,3.1623,12,42.075003,375.2466832,5,1,7,75.22,403.1817294,3.444,0,0.175438596,413,0
144203581,C[C@@]1(C2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(c4c1cccc4O)O)O)O)C(=O)NCN5CCCC5)N(C)C)O,Inactive,0,,6,45.083038,508.8537012,10,6,12,170.87,563.2034427,1.785,0,0.191780822,931,0
144203583,CN(C)CC/C=C/1\c2ccccc2Sc3c1cc(cc3)Cl,Active,83,8.9125,12,24.357726,287.276447,1,0,6,28.54,315.0848483,5.186,0,0.102564103,332,0
144203585,CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(c3ccccc3)O,Inactive,0,,6,30.194554,291.9845198,4,1,6,49.77,355.0783057,2.605,0,0.209302326,376,0
144203586,CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)c4ccccc4,Inactive,0,,6,32.110554,305.7142724,5,1,7,62.3,383.0732203,1.636,0,0.222222222,435,0
144203587,C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)c4ccccc4)[O-],Inactive,0,,6,32.408554,314.5044991,4,1,8,82.12,399.0681349,0.955,0,0.217391304,456,0
144203589,C[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)c3ccccc3)C,Inactive,0,,6,33.937382,326.576489,3,1,8,46.53,383.1096058,2.487,0,0.224489796,414,0
144203590,C[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)c3ccccc3)[O-],Inactive,0,,6,30.295761,290.2306534,3,1,8,69.59,305.1627082,1.147,0,0.222222222,414,0
144203591,CN(C)CCC=C1c2ccccc2C=Cc3ccccc31,Inconclusive,10,15.8489,12,26.450554,309.2793922,1,0,5,3.24,311.1440774,5.726,0,0.090909091,331,0
144203592,CCc1c(c2ccccc2o1)C(=O)c3cc(c(c(c3)Br)O)Br,Inactive,0,,15,18.572484,276.6650697,1,1,7,50.44,421.9153184,5.216,0,0.058823529,367,0
144203594,CC1(c2ccccc2N(c3ccccc31)CCCN(C)C)C,Inconclusive,10,6.3096,12,32.383382,301.7815433,2,0,8,6.48,294.2095988,5.207,0,0.166666667,349,0
144203597,C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61c7ccccc75,Active,41,25.1189,17,48.992245,532.6583874,8,2,7,112.31,593.2525858,2.874,0,0.17721519,381,0
144203598,CN1CCC(C1)CN2c3ccccc3Sc4ccccc42,Active,42,12.5893,12,29.617347,297.1096659,2,0,3,31.78,332.1113974,4.835,0,0.139534884,342,0
144203600,CCc1cc2c(cc1)Sc3ccccc3N2CC(C)CN(C)C,Active,83,7.9433,12,36.176589,344.0580939,2,0,9,31.78,362.1583475,6.011,0,0.156862745,377,0
144203602,C1CCc2c(C1)cccc2NC3=NCCN3,Inconclusive,10,12.5893,12,36.446175,351.221549,6,3,5,99.17,387.1616627,3.742,0,0.134615385,225,0
144203603,CN1CCCCC1CCN2c3ccccc3Sc4c2cc(cc4)S(=O)C,Inactive,0,,12,39.041382,352.5293441,3,0,6,68.06,386.1486555,3.915,0,0.173076923,498,0
144203604,c1ccc(cc1)CC2Nc3cc(c(cc3S(=O)(=O)N2)S(=O)(=O)N)Cl,Inactive,0,,12,29.336898,296.3924185,7,3,5,135.12,387.0114256,1.43,0,0.052631579,466,0
144203606,C1CN(CCC12NC(=O)CS2)CCCN3c4ccccc4Sc5c3cc(cc5)Cl,Active,62,7.0795,12,38.308175,404.8077657,4,1,5,86.18,481.0816098,5.347,0,0.163636364,748,0
144203607,C1CN(CCC1n2c3c(cc(cc3)Cl)[nH]c2=O)CCCn4c5ccccc5[nH]c4=O,Active,90,0.1259,18,35.832968,372.1694796,1,2,6,78.82,425.1618527,2.37,0,0.148148148,894,0
144203610,c1ccc(cc1)-c2c(oc(n2)CCC(=O)O)-c3ccccc3,Inactive,0,,17,20.592105,263.7541179,3,1,6,63.33,293.1051933,3.675,0,0.054054054,373,0
144203611,CC[C@@]12CCCN3[C@@H]1c4c(CC3)c5ccccc5n4C(=O)C2,Active,89,0.4467,9,28.968554,271.1993267,2,0,2,25.24,294.1732133,3.388,0,0.227272727,318,0
144203613,Cc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-],Inactive,0,,6,21.343691,233.7658019,4,2,5,96.68,267.0967539,-0.12,0,0.1875,297,0
144203626,c1nc2c(n1COCCO)nc([nH]c2=O)N,Inactive,0,,9,19.519277,182.1200646,5,3,6,119.05,225.0861892,-0.749,0,0.111111111,239,0
144203636,CN(C)c1nc(nc(n1)N(C)C)N(C)C,Inactive,0,,6,29.577726,199.0350468,6,0,9,48.39,210.1592946,1.71,0,0.181818182,147,0
144203639,CCCCNc1c(c(cc(c1)C(=O)O)S(=O)(=O)N)Oc2ccccc2,Inactive,0,,12,31.21414,322.073747,6,3,11,127.1,364.1092927,2.573,0,0.088888889,432,0
144203656,c1cc2c(cc1Cl)[nH]c(=O)o2,Inactive,0,,9,8.326828,127.2578803,0,1,1,46,168.993056,1.613,0,0,107,0
144203659,C1CCN(C1)Cc2nc3ccccc3n2Cc4ccc(cc4)Cl,Active,86,1.4125,15,29.077347,308.5679957,2,0,5,21.06,361.111253,4.732,0,0.133333333,441,0
144203660,C1CN(CCN1C/C=C/c2ccccc2)C(c3ccccc3)c4ccccc4,Active,89,0.5012,18,34.569796,371.7551576,2,0,6,6.48,368.2252489,5.303,0,0.107142857,737,0
144203662,c1ccc(cc1)C(c2ccccc2)(c3ccccc3Cl)n4ccnc4,Active,43,10,23,22.304519,304.2458281,1,0,5,17.82,344.1080262,6.14,0,0.023809524,345,0
144203666,CCN(CC)CCCC(C)Nc1c2ccc(cc2ncc1)Cl,Inconclusive,21,7.9433,10,56.238624,435.4795573,11,7,18,203.3,515.1353159,-0.226,0,0.140625,458,0
144203672,CCn1c2cc3c(cc2c(=O)c(n1)C(=O)O)OCO3,Inactive,0,,10,18.66007,218.2647998,3,1,4,90.65,262.0589714,0.571,0,0.103448276,256,0
144203674,CN(C)CCOC(=O)COc1ccc(cc1)Cl,Inactive,0,,6,26.194519,258.6520153,3,0,10,38.77,293.0585488,2.627,0,0.142857143,311,0
144203679,Cc1[n+](c2ccccc2c(c1)N)CCCCCCCCCC[n+]3c(cc(c4ccccc43)N)C,Inactive,0,,20,46.36828,499.5676694,2,2,15,59.8,526.2630026,10.71,0,0.157894737,1160,0
144203686,CCN(CC)C(=O)c1cc(c(cc1)O)OC,Inactive,0,,6,23.438519,219.673421,2,1,8,49.77,223.1208434,1.656,0,0.151515152,196,0
144203689,CC[N+](C)(C)c1cc(ccc1)O,Inactive,0,,6,20.131312,193.9049835,0,1,6,20.23,201.0920418,1.967,0,0.137931034,110,0
144203711,c1nc2c(n1COC(CO)CO)nc([nH]c2=O)N,Inactive,0,,9,21.705691,208.206276,6,4,8,139.28,255.0967539,-1.421,0,0.129032258,271,0
144203714,c1ccc2c(c1)cnnc2NN,Inactive,0,,10,10.258863,154.9836921,4,2,2,63.83,196.051574,1.2,0,0,119,0
144203733,Cc1c(cno1)C(=O)Nc2ccc(cc2)C(F)(F)F,Inactive,0,,11,16.981863,211.553255,2,1,7,55.13,270.0616122,2.794,0,0.071428571,317,0
144203735,Cc1c(ccnc1CS(=O)c2nc3ccccc3[nH]2)OCC(F)(F)F,Inactive,0,,15,28.507898,284.3500603,3,1,10,87.08,369.0758823,1.888,0,0.102564103,544,0
144203741,Cc1nc(c(c(n1)Cl)NC2=NCCN2)OC,Inactive,0,,6,20.734484,197.0466636,5,2,6,71.43,241.0730377,0.814,0,0.142857143,208,0
144203743,CCO/C(=N/c1c[n+](no1)N2CCOCC2)/[O-],Inactive,0,,5,24.650898,199.8459745,5,0,6,87.03,242.1015049,-0.366,0,0.193548387,295,0
144203745,Cc1cc(c(cc1OC(=O)C)C(C)C)OCCN(C)C,Inactive,0,,6,35.613382,312.624886,2,0,13,38.77,315.1601214,3.507,0,0.191489362,322,0
144203758,CS(=O)(=O)Nc1c(cc(cc1)[N+](=O)[O-])Oc2ccccc2,Inactive,0,,12,23.426484,252.8898085,3,1,7,106.92,308.0466925,2.635,0,0.03030303,317,0
144203774,CC(=O)CCCCn1c(=O)c2c(ncn2C)n(c1=O)C,Inactive,0,,9,29.811726,254.9667689,2,0,8,78.89,278.1378904,2.008,0,0.184210526,336,0
144203777,COc1c(cc(cc1)Cc2nccc3cc(c(cc32)OC)OC)OC,Inactive,0,,16,33.454554,333.540299,1,0,10,49.81,375.1237359,3.784,0,0.104166667,526,0
144203780,C1CC(=O)N(C1)CC(=O)N,Inactive,0,,0,14.16807,134.2769642,4,1,2,63.4,142.0742276,-1.516,0,0.2,82,0
144203782,CN1C(=C(c2ccccc2S1(=O)=O)O)C(=O)Nc3ccccn3,Inconclusive,10,14.1254,12,25.605691,274.6953939,7,2,4,107.98,331.0626769,2.768,0,0.027777778,418,0
144203784,C1CN(CCN1CCCN2c3ccccc3Sc4c2cc(cc4)Cl)CCO,Active,85,3.1623,12,37.063382,360.228148,4,1,8,55.25,403.1485111,3.857,0,0.169811321,674,0
144203786,CN(C)CCCN1c2ccccc2Sc3ccccc31,Active,45,3.9811,12,29.617347,292.17014,2,0,6,31.78,320.1113974,4.813,0,0.119047619,315,0
144203787,c1ccc(cc1)CCNN,Inactive,0,,6,20.460898,199.9784109,6,4,6,121.03,234.0674279,-0.686,0,0.068965517,107,0
144203792,CN(CC#C)Cc1ccccc1,Inactive,0,,6,17.704898,197.1378241,1,0,4,3.24,195.0814771,2.553,0,0.111111111,146,0
144203799,CCN(CC)CCOC(=O)c1ccc(cc1)N,Inactive,0,,6,27.571347,262.9434656,4,1,10,55.56,272.1291556,2.352,0,0.153846154,286,0
144203808,c1cc(ccc1/C=C/c2cc(cc(c2)O)O)O,Inactive,0,,12,13.118484,212.1027953,0,3,5,60.69,228.0786442,3.438,0,0,284,0
144203813,c1ccc(cc1)-n2c(ccn2)NS(=O)(=O)c3ccc(cc3)N,Inactive,0,,17,23.760898,257.2117007,5,2,5,98.39,314.0837467,2.531,0,0,433,0
144203821,CC\1=C(c2c(/C1=C\c3ccc(cc3)S(=O)C)ccc(c2)F)CC(=O)O,Inactive,0,,12,25.123519,322.8259098,3,1,8,73.58,356.0882436,3.623,0,0.071428571,500,0
144203827,CCN(CC)CCNC(=O)c1c(ccc(c1)S(=O)(=O)C)OC,Inconclusive,10,11.2202,6,39.740175,333.6249123,5,1,12,84.09,364.122356,2.074,0,0.166666667,383,0
144203837,C1CN(CCN1CCCn2c(=O)n3ccccc3n2)c4cc(ccc4)Cl,Active,63,7.0795,15,34.861761,361.1517429,3,0,6,45.78,407.1279657,4.452,0,0.14,690,0
144203841,CCCCNc1ccc(cc1)C(=O)OCCN(C)C,Inconclusive,10,11.2202,6,33.264175,297.5354349,4,1,12,41.57,300.1604557,3.319,0,0.177777778,387,0
144203856,Cc1cc(cc(c1CC2=NCCN2)C)C(C)(C)C,Inconclusive,10,11.2202,6,29.730175,284.8945074,2,1,8,24.39,280.1706265,4.702,0,0.204545455,262,0
144203859,CC[N+](C)(C)Cc1ccccc1Br,Inactive,0,,12,37.600968,341.2690544,3,0,10,65.58,413.0660267,3.856,0,0.125,140,0
144203862,CN1CCN(CC1)C2=Nc3ccccc3Oc4c2cc(cc4)Cl,Active,42,11.2202,12,35.768968,394.823098,7,2,8,102.67,445.1404485,3.044,0,0.127272727,395,0
144203866,C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O,Inactive,0,,0,11.619656,147.4443506,6,4,6,107.22,176.032088,-0.178,0,0.15,109,0
144203867,C[n+]1ccccc1/C=N/O,Inactive,0,,6,11.818863,150.3773312,0,1,3,36.47,172.0403406,2.951,0,0.05,90,0
144203868,c1cc(c(cc1Oc2c(cc(cc2I)CC(=O)O)I)I)O,Inactive,0,,12,23.482863,296.723427,2,2,9,66.76,621.7635028,5.728,0,0.033333333,392,0
144203869,CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(c3ccccc3)O,Inactive,0,,6,30.194554,291.9845198,4,1,6,49.77,355.0783057,2.605,0,0.209302326,376,0
144203870,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@]2(C#C)O)CCC4=CCCC[C@H]34,Inactive,0,,0,30.609796,305.931167,1,1,2,20.23,284.2140155,5.336,0,0.326530612,351,0
144203871,CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc3ccccc13,Inactive,0,,12,35.853382,359.6550668,2,0,10,35.53,419.1096058,4.254,0,0.153846154,478,0
144203872,c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N,Inactive,0,,15,64.488589,495.8931748,19,7,18,340.71,663.1091218,-4.2,0,0.14084507,1641,0
144203874,CC(C)(c1cnccc1)C(=O)c2cnccc2,Inactive,0,,12,18.902898,216.5158623,3,0,5,42.85,226.1106131,1.848,0,0.096774194,245,0
144203875,C1[C@@H]([C@H](O[C@H]1n2cc(c(=O)[nH]c2=O)I)CO)O,Inactive,0,,6,22.087277,222.8194824,3,3,5,104.55,353.9712695,0.248,0,0.178571429,242,0
144203877,C[C@]12C3CCC([C@]1(C(=O)OC2=O)C)O3,Inactive,0,,0,18.866484,174.3349183,4,0,2,52.6,196.0735589,-0.117,0,0.307692308,126,0
144203878,CN(CCCCCCCCCCN(C)C(=O)Oc1ccccc1[N+](C)(C)C)C(=O)Oc2ccccc2[N+](C)(C)C,Inactive,0,,12,71.834764,629.2514827,4,0,25,59.08,714.2355303,7.208,0,0.191489362,1552,0
144203880,c1cc(ccc1N)S(=O)(=O)N=C(N)N,Inconclusive,10,7.0795,6,16.74807,175.9025759,6,3,5,132.94,214.0524466,-0.448,0,0,166,0
144203881,CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C,Inactive,0,,0,38.814624,358.1035897,3,0,6,43.37,344.2351449,4.628,0,0.315789474,521,0
144203882,c1ccc(cc1)N2C(=O)C(C(=O)N2c3ccccc3)CCS(=O)c4ccccc4,Inactive,0,,18,30.79814,362.1104492,5,0,6,76.9,404.1194635,2.398,0,0.06122449,652,0
144203887,Cc1cc(no1)C(=O)NNCc2ccccc2,Inactive,0,,11,17.085691,204.3473386,3,2,5,67.16,231.1007767,2.389,0,0.066666667,310,0
144203890,C1CN=C(N1)Cc2ccccc2,Inactive,0,,6,16.611691,181.1185996,2,1,2,24.39,196.0767261,2.011,0,0.115384615,145,0
144203891,C1CCCN(CCC1)CCN=C(N)N,Inactive,0,,0,43.355382,334.9632075,12,6,9,233.6,394.1192058,-2.728,0,0.18,195,0
144203892,Cn1cc[nH]c1=S,Inactive,0,,5,10.339242,100.6135656,0,1,1,52.81,114.0251692,1.253,0,0.076923077,36,0
144203894,C1CN(C(=O)N1)c2ncc(s2)[N+](=O)[O-],Inactive,0,,5,15.013242,155.0403592,4,1,3,116.61,214.0160611,-0.693,0,0.1,165,0
144203896,c1cc(ccc1C(=O)NCC(=O)O)N,Inactive,0,,6,12.84807,176.1457686,5,3,5,92.42,194.0691422,-2.174,0,0.041666667,189,0
144203899,CC(C[N+](C)(C)C)OC(=O)C,Inactive,0,,0,25.191726,196.6326171,2,0,9,26.3,195.1026065,0.875,0,0.233333333,94,0
144203900,C[N+]1(CCC(=C(c2ccccc2)c3ccccc3)CC1)C,Inconclusive,10,5.0119,12,41.506589,367.6706986,4,0,7,74.81,389.1660793,2.086,0,0.12962963,324,0
144203903,CCC1(CC(=O)NC(=O)C1)C,Inactive,0,,0,16.787691,157.8721732,3,1,3,46.17,155.0946287,1.071,0,0.25,89,0
144203904,C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(c4c(ccc(c41)Cl)O)O)O)O)C(=O)N)N(C)C)O,Inactive,0,,6,31.270968,438.9445443,9,6,11,181.62,514.0909711,1.393,0,0.155172414,603,0
144203905,CN(C)[C@H]1[C@@H]2C[C@@H]3[C@@H](c4c(ccc(c4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O,Inactive,0,,6,29.084554,421.6485597,9,6,10,181.62,500.075321,1.283,0,0.145454545,586,0
144203906,C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(c4c1cccc4O)O)O)O)C(=O)N)N(C)C)O,Inactive,0,,6,31.944175,423.7334766,9,6,10,181.62,480.1299434,0.771,0,0.155172414,582,0
144203907,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CCC4=CC(=O)CC[C@]34C,Inactive,0,,0,34.71221,340.807605,3,1,5,54.37,330.2194948,3.789,0,0.314814815,464,0
144203908,c1ccc2c(c1)c(c(c(=O)o2)Cc3c(c4ccccc4oc3=O)O)O,Inconclusive,10,7.0795,20,18.866484,292.331105,0,2,4,100.88,336.0633881,4.221,0,0.027027027,512,0
144203910,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3CCC(=O)C4,Inactive,0,,0,29.381382,312.084935,2,1,2,37.3,298.1932801,2.48,0,0.3125,399,0
144203911,c1cnc(nc1)NS(=O)(=O)c2ccc(cc2)N,Inactive,0,,12,20.04807,199.2611536,6,2,4,106.35,250.0524466,0.333,0,0,268,0
144203913,CC(C)[N+](C)(CCC(c1ccccc1)(c2ccccc2)C(=O)N)C(C)C,Inactive,0,,12,39.013831,373.4979533,2,1,13,43.09,353.2592887,4.461,1,0.169491525,386,0
144203916,c1ccc(cc1)CC2Nc3c(cc(c(c3)C(F)(F)F)S(=O)(=O)N)S(=O)(=O)N2,Inconclusive,10,7.0795,12,32.525898,316.6800119,7,3,8,135.12,421.0377826,1.733,0,0.073170732,531,0
144203917,CCC1Nc2cc(c(cc2C(=O)N1)S(=O)(=O)N)Cl,Inactive,0,,6,21.632484,228.4386053,6,3,5,109.67,289.0287899,0.899,0,0.1,248,0
144203918,C[N+]1(CCCC(C1)OC(=O)C(c2ccccc2)(c3ccccc3)O)C,Inactive,0,,12,33.937382,359.6550668,3,1,8,46.53,419.1096058,3.801,0,0.153846154,429,0
144203920,c1ccc2c(c1)C(=O)NC2(c3cc(c(cc3)Cl)S(=O)(=O)N)O,Inactive,0,,12,19.879277,264.2501755,6,3,5,117.87,338.0128055,1.29,0,0.03030303,336,0
144203921,CCC1(CC(=O)NC1=O)C,Inactive,0,,0,14.601277,140.5761886,3,1,3,46.17,141.0789786,0.093,0,0.238095238,73,0
144203923,c1cc(ccc1N)S(=O)(=O)Nc2nnc(cc2)Cl,Inactive,0,,12,18.054863,214.4722214,6,2,5,106.35,284.0134742,1.255,0,0,310,0
144203925,Cc1cc(=O)c2c(c3c(c(c2o1)OC)occ3)OC,Inactive,0,,13,21.740484,219.9632487,0,0,5,61.81,260.0684735,2.481,0,0.096774194,233,0
144203926,c1ccc(cc1)C2C(=O)c3ccccc3C2=O,Inactive,0,,12,12.84807,205.6156358,2,0,1,34.14,222.0680796,2.724,0,0.037037037,233,0
144203928,CC[C@H](c1ccc(cc1)O)[C@@H](CC)c2ccc(cc2)O,Inactive,0,,12,24.050554,275.1329658,0,2,9,40.46,270.1619799,5.702,0,0.142857143,340,0
144203929,C/C=C(/C(=C/C)/c1ccc(cc1)O)\c2ccc(cc2)O,Inconclusive,10,11.2202,12,19.677726,269.8600484,0,2,7,40.46,266.1306798,5.908,0,0.052631579,340,0
144203930,CCOC(=O)Oc1c(cc(cc1OC)C(=O)O[C@@H]2C[C@@H]3CN4CCc5c([C@H]4C[C@@H]3[C@@H]([C@H]2OC)C(=O)OC)[nH]c6c5ccc(c6)OC)OC,Active,47,2.2387,15,66.756694,599.3985955,8,1,19,144.08,666.2788602,4.095,0,0.2,1769,0
144203932,CCCCOc1nc2ccccc2c(c1)C(=O)NCCN(CC)CC,Active,85,4.4668,10,38.537003,342.7152156,4,1,13,54.46,343.2259772,4.222,0,0.185185185,530,0
144203933,CN1C(=O)CC(C1=O)c2ccccc2,Inactive,0,,6,15.921277,178.5942923,3,0,2,37.38,189.0789786,0.662,0,0.12,163,0
144203934,CCN1C(=O)C(NC1=O)c2ccccc2,Inactive,0,,6,17.674484,189.5910525,4,1,3,49.41,204.0898776,1.251,0,0.111111111,191,0
144203936,Cc1cc(=O)oc2c1ccc(c2)O,Inactive,0,,10,11.619656,159.0917742,0,1,2,50.44,176.0473441,2.681,0,0.047619048,134,0
144203937,C1CCN2C[C@@H]3C[C@H]([C@H]2C1)CN4[C@H]3CCCC4,Inconclusive,10,12.5893,0,32.383382,240.5639137,2,0,0,6.48,234.2095988,2.12,0,0.348837209,252,0
144203938,c1ccc(cc1)CSCC2=NS(=O)(=O)c3cc(c(cc3N2)Cl)S(=O)(=O)N,Inactive,0,,12,32.276898,329.5609685,7,2,7,160.75,430.9834966,2.35,0,0.05,598,0
144203940,COc1ccccc1OCC(CO)O,Inactive,0,,6,19.136898,185.511377,2,2,8,58.92,198.0892089,0.203,0,0.142857143,176,0
144203942,CCOC(=O)c1ccc(cc1)N,Inactive,0,,6,14.239277,158.9952404,3,1,5,52.32,165.0789786,1.564,0,0.086956522,140,0
144203945,CCC(Cc1c(c(c(cc1I)I)N)I)C(=O)O,Inactive,0,,6,24.186484,269.4176147,3,2,10,63.32,570.8002226,4.867,0,0.137931034,207,0
144203946,C1(C(=O)NC(=O)N1)NC(=O)N,Inactive,0,,0,10.753242,127.8322833,7,4,1,113.32,158.0439901,-1.169,0,0.058823529,100,0
144203947,c1ccc(cc1)COc2ccc(cc2)O,Inactive,0,,12,15.034484,188.6530426,0,1,4,29.46,200.0837296,3.241,0,0.037037037,246,0
144203949,CCCCNc1ccc(cc1)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC,Inactive,0,,6,78.717971,601.3229579,12,1,35,121.4,603.3618615,1.244,0,0.242105263,2414,0
144203951,c1cc(ccc1NC(=O)CCC(=O)O)S(=O)(=O)Nc2nccs2,Inactive,0,,11,27.523691,282.3955928,8,3,8,162.08,355.0296625,-0.089,0,0.055555556,511,0
144203952,c1c(cc(c(c1S(=O)(=O)N)Cl)Cl)S(=O)(=O)N,Inactive,0,,6,19.031242,205.7611425,6,2,6,137.08,303.914604,0.184,0,0,156,0
144203953,c1cc(c(cc1[As](=O)(O)O)[N+](=O)[O-])O,Inactive,0,,6,18.973242,164.188271,3,3,6,120.9,262.9411084,2.09,0,0,134,0
144203956,COc1nc(nc(c1)NS(=O)(=O)c2ccc(cc2)N)OC,Inactive,0,,12,28.252898,251.4335763,6,2,8,124.81,310.0735759,1.619,0,0.057142857,369,0
144203957,CCC1(CCC(=O)NC1=O)c2ccc(cc2)N,Inactive,0,,6,19.407312,224.1830217,4,2,4,72.19,232.1211778,1.34,0,0.151515152,237,0
144203958,CC(C)(Cc1ccccc1)N(C)C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc2ccccc2,Inconclusive,10,5.0119,12,52.677487,484.6004019,6,1,19,64.09,467.3147922,3.472,0,0.186666667,951,0
144203959,CC1(C(=O)N(C(=O)O1)C)C,Inactive,0,,0,15.650863,132.0704307,4,0,3,46.61,143.0582431,-0.009,0,0.210526316,65,0
144203961,c1ccc(cc1)C(=O)NS(=O)(=O)c2ccc(cc2)N,Inactive,0,,12,20.552484,235.3093551,5,2,4,97.64,276.0568632,1.657,0,0,331,0
144203962,Cc1nc(ncc1)NS(=O)(=O)c2ccc(cc2)N,Inactive,0,,12,22.234484,216.5571383,6,2,5,106.35,264.0680966,0.648,0,0.033333333,287,0
144203963,C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C,Inactive,0,,0,44.68628,406.758703,4,3,10,77.76,392.2926598,6.178,0,0.338235294,622,0
144203964,CN1CCc2cc3c(c(c2[C@@H]1[C@@H]4c5c(c(c(cc5)OC)OC)C(=O)O4)OC)OCO3,Inactive,0,,12,39.577761,359.5589632,3,0,8,75.69,413.1474521,2.495,0,0.169811321,620,0
144203965,CCCCC1C(=O)N(N(C1=O)c2ccc(cc2)O)c3ccccc3,Inactive,0,,12,26.42014,305.5833214,4,1,7,60.85,324.1473925,3.304,0,0.113636364,415,0
144203966,CCN1CCCC(C1)OC(=O)C(c2ccccc2)c3ccccc3,Active,84,7.9433,12,33.697382,346.7922889,3,0,7,29.54,359.1652068,4.768,0,0.156862745,451,0
144203968,COc1cc(c(cc1)C(=O)c2ccccc2O)O,Inactive,0,,12,15.992484,220.893022,1,2,6,66.76,244.0735589,3.537,0,0.033333333,283,0
144203970,CN1CCC(CC1)OC(c2ccccc2)c3ccccc3,Active,84,4.4668,12,30.552968,306.0465517,2,0,5,12.47,317.1546421,4.213,0,0.152173913,361,0
144203971,CN(C)CCCOc1nn(c2ccccc21)Cc3ccccc3,Active,63,5.0119,15,32.532968,314.5036134,2,0,9,30.29,345.1607901,4.626,0,0.125,480,0
144203972,c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)NC(N2)C(Cl)Cl,Inactive,0,,6,23.617656,254.2044811,7,3,6,135.12,378.9021808,0.745,0,0.071428571,276,0
144203973,C1Nc2c(cc(c(c2)C(F)(F)F)S(=O)(=O)N)S(=O)(=O)N1,Inactive,0,,6,25.966656,226.7739543,7,3,6,135.12,330.9908324,-0.172,0,0.071428571,244,0
144203977,c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)N,Inactive,0,,12,19.821277,205.5603781,5,2,4,93.46,249.0571976,1.374,0,0,268,0
144203979,CCCCN(CCCC)CCCOC(=O)c1ccc(cc1)N,Inconclusive,10,5.0119,6,36.99021,325.6558623,4,1,15,55.56,306.2307282,4.052,0,0.211538462,478,0
144203981,CC(=O)CC(c1ccc(cc1)[N+](=O)[O-])c2c(c3ccccc3oc2=O)O,Inactive,0,,16,21.486105,315.6843239,1,1,8,110.65,353.0899372,3.487,0,0.073170732,500,0
144203984,CN1CCN(CC1)C(c2ccccc2)c3ccccc3,Inactive,0,,12,31.036968,314.724627,2,0,4,6.48,338.1316541,4.015,0,0.130434783,307,0
144203987,CC(=O)Oc1c(ccc(c1)C(F)(F)F)C(=O)O,Inactive,0,,6,15.093449,198.4411361,3,1,9,63.6,248.0296434,2.347,0,0.083333333,191,0
144203988,CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)O,Inactive,0,,0,37.696003,402.5648958,6,2,10,100.9,420.1948169,1.152,0,0.271186441,658,0
144203989,CC(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@@H]([C@]4([C@H]3C[C@@H](C5=CC(=O)C=C[C@@]54C)F)F)O)C)OC(O2)(C)C,Inactive,0,,0,46.010624,456.9541766,7,1,12,99.13,494.2116098,1.893,0,0.28358209,786,0
144203990,CC(C)NC(=O)c1ccc(cc1)CNNC,Inactive,0,,6,23.90214,247.8540145,4,3,8,53.16,257.1294899,3.094,0,0.135135135,258,0
144203991,C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@]2([C@@]4(C1=CC(=O)C=C4)C)F)O)C)(C(=O)C)O,Inactive,0,,0,34.822003,370.3249165,4,2,8,74.6,376.2049876,1.953,0,0.285714286,476,0
144203993,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CCC3=C2)O)c6coc(=O)cc6)C)C)O)O)O,Inactive,0,,6,52.620694,513.0732241,6,4,10,129.59,530.2879683,3.395,0,0.2875,1196,0
144203994,C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1,Inactive,0,,0,50.704694,433.9337395,4,1,5,55.76,430.3083098,4.825,0,0.356164384,772,0
144203995,Cn1c2c(c(=O)n(c1=O)C)n(cn2)CC(CO)O,Inactive,0,,9,24.480898,214.5055004,3,2,7,102.28,254.1015049,0.171,0,0.15625,252,0
144203996,C[C@H]1[C@@H]2CC[C@]3(C=CC(=O)C(=C3[C@H]2OC1=O)C)C,Inactive,0,,0,23.509726,246.7516973,3,0,3,43.37,246.1255944,2.045,0,0.25,219,0
144203997,CCN(c1ccccc1C)C(=O)C=CC,Inactive,0,,6,21.522519,216.7524935,2,0,6,20.31,203.1310142,2.883,0,0.125,179,0
144203999,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3cc(c4C(=O)C[C@H](Oc4c3)c5cc(c(cc5)OC)O)O)O)O)O)O)O)O,Inactive,0,,12,49.623038,522.6599243,10,8,17,234.29,610.1897704,-0.464,0,0.194805195,1478,0
144204000,CC(CN1c2ccccc2CCc3ccccc31)CN(C)C,Active,42,7.0795,12,38.67221,406.7734712,6,2,11,81.08,410.2205574,3.911,0,0.133333333,344,0
144204001,C1CC(c2ccccc2C1)C3=NCCN3,Inactive,0,,6,20.984519,220.6500948,2,1,1,24.39,236.1080262,2.786,0,0.181818182,186,0
144204002,COc1c(c2c(CC3c4cc5c(cc4CCN3C2)OCO5)cc1)OC,Inconclusive,10,10,12,32.601347,301.2327725,1,0,4,40.16,339.1470582,2.597,0,0.173913043,518,0
144204004,c1cc(=O)oc2cc(c(cc21)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O,Inactive,0,,10,24.197312,285.9565988,5,5,8,149.82,340.0794321,0.264,0,0.15,474,0
144204005,COc1ccccc1OCC(COC(=O)N)O,Inactive,0,,6,22.444105,219.9578898,4,2,9,91.01,241.0950226,0.065,0,0.125,269,0
144204006,CCC(C)(CN(C)C)OC(=O)c1ccccc1,Inactive,0,,6,29.324554,269.24269,3,0,10,29.54,271.1339066,3.558,0,0.175,236,0
144204010,CCCCOc1ccc(cc1)C(=O)CCN2CCCCC2,Active,41,10,6,35.883796,326.0701698,2,0,9,29.54,325.1808568,4.223,0,0.22,490,0
144204011,C1CCN(CC1)CC(COC(=O)Nc2ccccc2)OC(=O)Nc3ccccc3,Inconclusive,10,7.0795,12,40.077796,401.0257887,7,2,9,79.9,433.1768341,3.95,0,0.137931034,716,0
144204012,C1CN(CC=C1n2c3ccccc3[nH]c2=O)CCCC(=O)c4ccc(cc4)F,Active,87,0.8913,15,31.789554,350.7524502,2,1,7,58.1,379.1696052,2.787,0,0.12,817,0
144204013,CCCOc1c(ccc(c1)N)C(=O)OCCN(CC)CC,Inactive,0,,6,36.046589,323.6216462,4,1,14,64.79,330.1710204,3.048,0,0.183673469,381,0
144204014,CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(cc1)OC)c2ncccn2,Active,87,1.4125,12,69.302385,580.3136423,3,0,26,38.25,590.3559245,10.981,0,0.23655914,1512,0
144204015,CC(=O)N=c1n(nc(s1)S(=O)(=O)N)C,Inactive,0,,5,21.099656,182.1463161,6,1,4,144.03,236.0037821,-0.982,0,0.090909091,149,0
144204016,CN(C)CCOc1ccc(cc1)CNC(=O)c2cc(c(c(c2)OC)OC)OC,Inactive,0,,12,43.385003,396.5161879,3,1,15,69.26,424.1764997,2.894,0,0.137931034,754,0
144204019,C1CN(Cc2ccccc21)C(=N)N,Inactive,0,,12,39.725796,398.9220563,10,6,6,189.2,448.1892744,2.348,0,0.101694915,148,0
144204020,CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C,Inactive,0,,0,39.772624,396.2128682,4,0,8,60.44,384.2300595,4.049,0,0.283333333,544,0
144204021,CC(=O)N[C@H]1CCc2cc(c(c(c2-c3ccc(c(=O)cc13)SC)OC)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O,Inactive,0,,13,48.595831,511.5385905,7,5,15,189.31,563.1825173,2.156,0,0.180555556,946,0
144204022,CC(Cn1cnc2c1c(=O)n(c(=O)n2C)C)O,Inactive,0,,9,24.480898,205.7152737,2,1,6,82.05,238.1065903,1.303,0,0.161290323,211,0
144204024,C1CN(CCN1CC/C=C\2/c3ccccc3Sc4c2cc(cc4)Cl)CCO,Active,87,1.5849,12,37.016589,411.4259666,3,1,7,52.01,472.0909675,5.144,0,0.142857143,674,0
144204026,CC1CCCC(N1NC(=O)c2cc(c(cc2)Cl)S(=O)(=O)N)C,Inactive,0,,6,30.37814,297.6225438,6,2,7,100.88,345.0913902,2.073,0,0.166666667,365,0
144204027,CC(C)N=C(N)/N=C(\N)/Nc1ccc(cc1)Cl,Inconclusive,10,14.1254,6,21.404519,256.3359327,5,3,9,88.79,289.0861009,2.349,0,0.085714286,284,0
144204028,CCCCOc1ccc(cc1)OCCCN2CCOCC2,Inconclusive,10,4.4668,6,38.757796,320.2008706,2,0,10,30.93,329.1757714,3.525,0,0.22,528,0
144204029,COc1cnc(nc1)NS(=O)(=O)c2ccc(cc2)N,Inactive,0,,12,24.150484,225.347365,6,2,6,115.58,280.0630112,0.248,0,0.032258065,354,0
144204032,C1CCC(C1)CC2Nc3cc(c(cc3S(=O)(=O)N2)S(=O)(=O)N)Cl,Inactive,0,,6,33.709726,297.9058099,7,3,5,135.12,379.0427257,2.218,0,0.170731707,412,0
144204033,CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O,Inactive,0,,0,39.085038,378.1614499,5,3,17,94.83,354.2406242,3.306,0,0.271186441,612,0
144204034,C[C@@]1(C2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(c4c1cccc4O)O)O)O)C(=O)NCN5CCCC5)N(C)C)O,Inactive,0,,6,43.569831,485.0861747,10,6,12,170.87,527.226765,1.273,0,0.197183099,931,0
144204035,c1ccc(cc1)CCN=C(N)N=C(N)N,Inactive,0,,6,18.571312,223.8288803,5,3,7,102.78,241.1094232,0.617,0,0.0625,235,0
144204036,CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CCC4=O)C)C,Inactive,0,,0,36.62821,340.807605,3,0,5,43.37,330.2194948,3.775,0,0.314814815,472,0
144204038,c1cc(ccc1OCC(COC(=O)N)O)Cl,Inactive,0,,6,17.668484,209.0827462,4,2,8,81.78,245.0454855,1.04,0,0.107142857,269,0
144204039,CN(C)CC/C=C\1/c2ccccc2CSc3ccccc31,Inconclusive,10,7.9433,12,28.730554,313.1288903,1,0,5,28.54,331.1161484,5.068,0,0.113636364,331,0
144204042,c1cc(ccc1C(=O)NN=Cc2ccc(o2)[N+](=O)[O-])O,Inactive,0,,11,14.628863,225.4451013,3,2,6,117.97,275.0542204,2.352,0,0,421,0
144204043,CCOc1c(cc(cc1)Cc2nccc3cc(c(cc32)OCC)OCC)OCC,Inconclusive,21,10,16,42.20021,402.7242375,1,0,14,49.81,431.1863361,5.476,0,0.15,692,0
144204046,Cc1c(cc2c(c1)CCCS2(=O)=O)S(=O)(=O)N,Inactive,0,,6,26.503691,221.1697266,5,1,3,111.06,275.0285999,0.367,0,0.133333333,194,0
144204047,CCN(CC)C(C)CN1c2ccccc2Sc3ccccc31,Active,43,7.9433,12,33.990175,326.7621092,2,0,8,31.78,348.1426975,5.761,0,0.145833333,343,0
144204048,Cc1cc(ccc1)CN2CCN(CC2)C(c3ccccc3)c4ccc(cc4)Cl,Active,87,1.2589,18,36.923003,419.8417524,2,0,7,6.48,462.139632,6.784,0,0.118644068,669,0
144204049,CN(C)C(=N)N=C(N)N,Inactive,0,,0,15.518484,151.2188073,5,3,6,91.49,165.0781231,-0.027,0,0.090909091,63,0
144204050,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C)O)C)O)F)C,Inactive,0,,0,39.882417,419.8608805,6,2,11,100.9,434.2104669,1.449,0,0.274193548,677,0
144204053,COc1ncnc(c1)NS(=O)(=O)c2ccc(cc2)N,Inactive,0,,12,24.150484,225.347365,6,2,6,115.58,280.0630112,0.976,0,0.032258065,329,0
144204058,CCN(CC)CC#CCOC(=O)C(C1CCCCC1)(c2ccccc2)O,Active,40,28.1838,6,40.256624,398.7714176,4,1,11,49.77,393.2070716,4.854,0,0.220338983,564,0
144204059,C1CCC(CC1)C(CCN2CCCC2)(c3ccccc3)O,Inconclusive,10,12.5893,6,35.19621,324.8559278,2,1,6,23.47,323.2015923,4.675,0,0.25,329,0
144204060,C[C@]12CCC(=O)C=C1[C@H](C[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3C[C@@H]5[C@]4(OC(O5)(C)C)C(=O)CO)C)O)F,Inactive,0,,0,43.026831,412.7773392,6,2,9,93.06,436.226117,0.654,0,0.3125,620,0
144204061,CN1CCCC(C1)CC2c3ccccc3Sc4ccccc24,Active,45,4.4668,12,30.916968,320.7048749,1,0,3,28.54,345.1317984,5.202,0,0.170212766,360,0
144204062,CN1CCN(CC1)C(c2ccccc2)c3ccc(cc3)Cl,Active,44,5.6234,12,28.850554,306.1681683,2,0,5,6.48,336.1160041,4.125,0,0.136363636,341,0
144204063,C1CN(CCN1CCCC(=O)c2ccc(cc2)F)c3ccccn3,Active,44,5.0119,12,31.491554,307.7036458,4,0,7,36.44,327.1746905,3.508,0,0.152173913,638,0
144204066,c1nc(=O)[nH]c(c1F)N,Inactive,0,,6,7.853828,105.3226286,2,2,2,71.77,129.03384,0.418,0,0,67,0
144204067,CC(C)N=c1cc2-c(nc3ccccc3n2-c4ccc(cc4)Cl)cc1Nc5ccc(cc5)Cl,Active,43,7.0795,26,30.170554,421.2009634,3,1,8,42.21,472.1221521,8.812,0,0.054545455,811,0
144204068,C1CN(CCC1n2c3ccccc3[nH]c2=O)CCCC(=O)c4ccc(cc4)F,Active,90,0.3548,15,33.975968,353.3889089,2,1,7,58.1,381.1852552,3.036,0,0.153846154,817,0
144204069,C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C)F,Inactive,0,,0,34.931796,385.1827021,5,3,10,94.83,410.1904804,1.067,0,0.280701754,547,0
144204070,Cc1c(c(=O)n(n1C)-c2ccccc2)NC(=O)c3cnccc3,Inconclusive,10,12.5893,17,24.027312,281.5581872,3,1,5,68.92,308.1273258,1.794,0,0.051282051,450,0
144204071,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(C[C@@H]5[C@H](C4)S5)C,Inconclusive,10,7.0795,0,35.07621,302.6971238,1,1,3,20.23,306.2017366,5.519,0,0.37254902,342,0
144204072,Cc1cc(ccc1)N(C)C(=S)Oc2cc3ccccc3cc2,Inconclusive,10,3.1623,16,23.620519,281.9786731,1,0,6,44.56,307.1030852,5.792,0,0.051282051,448,0
144204073,CCCCOc1ccc(cc1)CC(=O)NO,Inactive,0,,6,20.798519,219.673421,1,2,8,58.56,223.1208434,2.066,0,0.151515152,278,0
144204074,COc1c(ncnc1OC)NS(=O)(=O)c2ccc(cc2)N,Inactive,0,,12,28.252898,251.4335763,6,2,8,124.81,310.0735759,0.623,0,0.057142857,365,0
144204075,C1CN=C(N1)CN(Cc2ccccc2)c3ccccc3,Inconclusive,10,15.8489,12,26.24414,282.0214174,3,1,5,27.63,301.1345753,3.885,0,0.097560976,318,0
144204077,C[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)CC4)C)O)C)C(=O)C,Inactive,0,,0,36.898624,358.1035897,3,1,6,54.37,344.2351449,3.245,0,0.315789474,444,0
144204078,CCN(CCCCOC(=O)c1cc(c(cc1)OC)OC)C(C)Cc2ccc(cc2)OC,Active,86,2.2387,12,50.377452,454.7033662,3,0,19,57.23,465.2282009,5.267,0,0.176470588,978,0
144204079,CCCCc1cc2ccccc2c(n1)OCCN(C)C,Active,84,7.9433,10,32.966175,297.44426,2,0,10,25.36,308.1655411,4.75,0,0.173913043,342,0
144204081,C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3C[C@@H]5[C@]4(OC(O5)(C)C)C(=O)CCl)C)O)F,Inactive,0,,0,42.353624,419.1981802,5,1,9,72.83,454.19223,2.03,0,0.317460317,618,0
144204083,C1COCCN1C(=N)N=C(N)N,Inactive,0,,0,19.620898,182.2445446,6,3,4,100.72,207.0886877,-0.307,0,0.148148148,129,0
144204084,Cc1c(c(ccc1)C)NC(=O)CN2CCN(CC2)CCCC(c3ccc(cc3)F)c4ccc(cc4)F,Active,93,0.0631,18,46.246245,472.8612007,4,1,13,35.58,491.2748192,5.503,0,0.154929577,1173,0
144204086,C[N+]12CCC(CC1)C(C2)OC(=O)C(c3ccccc3)(c4ccccc4)O,Inconclusive,10,14.1254,12,33.937382,364.5945927,3,1,7,46.53,431.1096058,3.823,0,0.169811321,465,0
144204087,CC(=O)c1cc2c(cc1)Sc3ccccc3N2CCCN(C)C,Active,44,4.4668,12,37.537382,414.1402787,7,2,12,123.45,442.1562429,3.762,0,0.105263158,381,0
144204088,Cc1c(oc2c(c1=O)cccc2C(=O)OCCN3CCCCC3)-c4ccccc4,Inactive,0,,16,36.571382,398.6313201,3,0,7,59.75,427.155036,6.277,0,0.142857143,729,0
144204089,C1COCCN1CC2CN(C(=O)O2)N=Cc3ccc(o3)[N+](=O)[O-],Inactive,0,,5,30.926519,292.7485167,6,0,6,110.65,360.0836619,0.898,0,0.170731707,531,0
144204090,C1CN(P(=O)(OC1)NCCCl)CCCl,Inactive,0,,0,30.232105,207.0952551,4,1,7,51.38,260.0248197,0.835,0,0.24137931,162,0
144204091,CC(=O)c1cc2c(cc1)Sc3ccccc3N2CCCN4CCC(CC4)CCO,Active,87,1.2589,12,39.99421,392.0620419,4,1,9,69.08,410.2027992,4.565,0,0.186440678,753,0
144204092,Cc1cc(=O)oc2c1cc3cc(oc3c2C)C,Inactive,0,,13,17.908484,202.3827953,0,0,3,43.35,228.0786442,3.592,0,0.103448276,225,0
144204093,CN(C)[C@H]1[C@@H]2[C@H]([C@@H]3C(=C)c4c(c(ccc4)O)C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O,Inactive,0,,6,29.757761,421.0970179,9,6,9,181.62,478.1142934,0.828,0,0.125,578,0
144204095,C[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)c3ccccc3)[O-],Inactive,0,,6,31.808968,313.9981799,3,1,8,69.59,341.1393859,1.659,0,0.212765957,414,0
144204098,CC(c1cc(c(cc1)-c2ccccc2)F)C(=O)O,Inactive,0,,12,16.372691,226.676112,2,1,6,37.3,244.0899579,3.764,0,0.064516129,283,0
144204099,C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)Cc3cccs3)C(=O)[O-])C[n+]4ccc(cc4)C(=O)N,Inactive,0,,11,32.987726,381.8419519,8,2,8,190.05,458.0718617,0.192,0,0.102040816,851,0
144204100,c1ccc(cc1)-c2ccc(cc2)CC(=O)O,Inactive,0,,12,14.076484,203.3125686,2,1,4,37.3,212.0837296,3.389,0,0.035714286,255,0
144204101,CN(C)CCOC(=O)C(c1ccccc1)C2(CCCC2)O,Inactive,0,,6,33.697382,317.5644119,4,1,10,49.77,327.1601214,2.899,0,0.208333333,341,0
144204103,CN1CCc2cc3c(c(c2C1)OC)OCO3,Inactive,0,,6,26.509312,225.43704,1,0,3,30.93,301.0313555,1.873,0,0.181818182,192,0
144204104,CCCCOc1c(ccc(c1)C(=O)OCCN(CC)CC)N,Active,63,4.4668,6,38.233003,340.9176308,4,1,15,64.79,344.1866705,3.617,0,0.192307692,454,0
144204106,C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)c4ccccc4)[O-],Inactive,0,,6,32.408554,314.5044991,4,1,8,82.12,399.0681349,0.955,0,0.217391304,456,0
144204108,CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1,Inactive,0,,6,33.937382,337.9633983,6,2,13,86.71,334.1892573,2.304,0,0.18,409,0
144204109,C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](C[C@]3(CO3)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]2C)O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)O)OC)C)C)C)O)C)C)O)N(C)C,Inactive,0,,0,95.711248,739.2412679,17,6,23,253.55,785.3962716,-1.551,0,0.282051282,1146,0
144204110,C[C@@H](CN1c2ccccc2Sc3c1cc(cc3)OC)CN(C)C,Active,43,8.9125,12,40.681796,416.7767374,6,2,13,115.61,444.171893,4.097,0,0.118644068,377,0
144204113,C[C@@H]1C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)O[C@@H]4CC[C@@H]([C@H](O4)C)N(C)C,Inactive,0,,0,102.101318,837.3688222,16,4,26,195.38,842.514005,1.929,0,0.278195489,2034,0
144204115,CCO[C@H]1[C@@H]([C@H]([C@H](O1)C(COCc2ccccc2)OCc3ccccc3)OCc4ccccc4)O,Inactive,0,,18,46.749038,457.0274099,6,1,15,66.38,478.2355388,4.216,0,0.15942029,872,0
144204116,C1CN(CCC1(c2ccc(cc2)Br)O)CCCC(=O)c3ccc(cc3)F,Active,92,0.1259,12,30.574761,348.3759403,3,1,9,40.54,419.0896193,4.196,0,0.163265306,721,0
144204117,C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(c4c1cccc4O)O)O)O)C(=O)N)N(C)C)O,Inactive,0,,6,31.944175,423.7334766,9,6,10,181.62,480.1299434,0.899,0,0.155172414,578,0
144204118,CC1=C(C(=O)c2ccccc2C1=O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C,Inactive,0,,6,45.64428,500.3349311,2,0,17,34.14,444.3028305,8.71,0,0.178082192,1117,0
144204120,CCCC1C(=O)N2c3c(ccc(c3)C)N=C(N2C1=O)N(C)C,Inactive,0,,6,29.72014,283.0715786,6,0,7,56.22,300.1586259,1.983,0,0.166666667,322,0
144204122,CCCCc1cc2c(cc1)nc([nH]2)NC(=O)OC,Inactive,0,,9,24.098519,224.279782,4,2,7,67.01,247.1320768,3.702,0,0.142857143,326,0
144204123,C[C@H](Cc1ccccc1)N(C)CC#C,Inactive,0,,6,22.077726,231.7297933,1,0,6,3.24,223.1127773,3.171,0,0.151515152,191,0
144204125,C[C@@](c1ccccc1)(c2ccc(cc2)Cl)OCC[C@H]3CCCN3C,Active,90,0.4467,12,39.02821,437.0739901,6,2,13,87.07,459.1812507,4.779,0,0.14516129,444,0
144204126,C1CCN(CC1)CCOC(c2ccccc2)c3ccc(cc3)Cl,Active,88,0.8913,12,32.066175,338.5536041,2,0,7,12.47,365.1313198,5.156,0,0.163265306,465,0
144204127,C=CC[N@@+]12[C@@H]3[C@]4(c5ccccc5N/6[C@H]4/C(=C\N7[C@H]8/C(=C6)/[C@@H]9/C(=C\CO)/C[N@+]%10([C@H]([C@]8(c%11ccccc7%11)CC%10)C9)CC=C)/[C@@H](C3)/C(=C\CO)/C1)CC2,Inactive,0,,12,63.90035,689.3237793,4,2,8,46.94,736.3310822,3.926,0,0.196078431,1376,0
144204128,CS(=O)(=O)c1ccc(cc1)[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O,Inactive,0,,6,25.332105,286.185034,6,3,11,112.08,355.0047989,0.314,0,0.138888889,354,0
144204129,CCN(CC)c1cc(nc2ncnn12)C,Inactive,0,,9,22.998105,179.4413538,4,0,6,46.32,205.1327455,1.78,0,0.166666667,155,0
144204130,CCc1c([nH]c2c1C(=O)C(CC2)CN3CCOCC3)C,Inactive,0,,5,33.264175,292.7549608,3,1,5,45.33,312.1604557,1.687,0,0.239130435,339,0
144204131,CC(CN(c1c(cc(c(c1I)N)I)I)C(=O)C)C(=O)O,Inactive,0,,6,28.217691,303.8641275,5,2,11,83.63,613.8060363,3.638,0,0.121212121,271,0
144204133,Cc1ncc(n1CC(CCl)O)[N+](=O)[O-],Inactive,0,,5,15.90807,173.0345448,2,1,8,81.19,219.0410689,0.659,0,0.166666667,152,0
144204134,C[C@@H]1C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H](C([C@@H](CC(=O)O1)OC(=O)C)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@@H]([C@@H](O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)O,Inactive,0,,0,96.571283,824.9498454,16,3,28,206.05,827.4667205,2.951,0,0.267716535,2072,0
144204135,Cc1cc(nc(n1)-n2c(cc(n2)C)OC)OC,Inactive,0,,11,23.756898,200.6845729,3,0,7,62.06,234.1116757,2.144,0,0.129032258,221,0
144204136,CN(C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O)N=O,Inactive,0,,0,21.550105,223.8168271,8,5,8,151.92,265.0909998,-1.413,0,0.212121212,262,0
144204137,CCS(=O)(=O)CCn1c(ncc1[N+](=O)[O-])C,Inconclusive,10,7.9433,5,25.243691,202.4187124,3,0,8,103.48,247.0626769,0.739,0,0.172413793,201,0
144204138,CCn1cc(c(=O)c2cnc(nc21)N3CCCC3)C(=O)O,Inactive,0,,10,26.007312,257.2698361,5,1,5,88.32,288.1222404,3.47,0,0.162162162,342,0
144204140,C/C/1=C\CC[C@@]2([C@@H](O2)[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C,Inactive,0,35.4813,0,26.65414,249.388156,3,0,2,38.83,248.1412445,2.449,0,0.263157895,235,0
144204141,Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2,Inactive,0,,6,32.371347,287.351002,6,2,4,86.89,323.1303625,2.802,0,0.186046512,476,0
144204142,CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@H](C)Cl,Inactive,0,,0,45.803038,415.9670781,7,4,15,127.56,460.1565485,2.513,0,0.274193548,554,0
144204145,CC(c1cccc(c1)C(=O)c2ccccc2)C(=O)O,Inactive,0,,12,17.220898,244.0583058,3,1,6,54.37,254.0942943,3.217,0,0.060606061,304,0
144204146,C1CCC2(CC1)OCC(O2)CN=C(N)N,Inactive,0,,0,57.86828,471.7017153,14,6,10,248.7,524.2628332,-0.64,0,0.24,217,0
144204147,CCOC(=O)n1ccn(c1=S)C,Inactive,0,,5,18.90607,167.4455142,2,0,4,68.25,186.0462986,1.218,0,0.136363636,126,0
144204148,Cc1ncc(c(n1)N)CN(C=O)C(=C(CCOP(=O)(O)O)SC(=O)c2ccccc2)C,Inactive,0,,12,43.653761,402.0037994,10,3,15,191.05,466.1075921,-0.376,0,0.092592593,688,0
144204149,c1cc(c(cc1-c2c(cc(cc2)F)F)C(=O)O)O,Inactive,0,,12,12.109656,206.9419283,2,2,6,57.53,250.0441506,3.922,0,0,262,0
144204151,CC(C)c1c(n(n(c1=O)-c2ccccc2)C)CN(C)C(C)Cc3ccccc3,Inactive,0,,17,39.467417,385.4795513,1,0,12,30.17,377.2467126,4.323,0,0.152542373,637,0
144204155,CC1CS(=O)(=O)CCN1N=Cc2ccc(o2)[N+](=O)[O-],Inactive,0,,5,25.839691,230.8079909,4,0,5,114.4,287.0575915,1.173,0,0.15625,342,0
144204156,CC(C)(C)c1cc(cc(c1O)C(C)(C)C)SC(C)(C)Sc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C,Inactive,0,,12,57.033936,536.998814,0,2,24,91.06,516.3095728,11.134,0,0.228915663,716,0
144204157,CN1CCOC(c2ccccc2C1)c3ccccc3,Inactive,0,,12,26.18014,271.4545824,2,0,2,12.47,289.1233419,3.358,0,0.125,283,0
144204159,CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C,Inactive,0,,0,41.959038,392.9800277,5,1,8,80.67,390.2406242,3.303,0,0.322580645,620,0
144204161,Cc1c(c(c(c2c1COC2=O)O)C/C=C(\C)/CCC(=O)O)OC,Inactive,0,,6,27.61214,303.8978879,4,2,11,93.06,320.1259884,2.208,0,0.162790698,424,0
144204162,CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([C@H]3C[C@@H]2[C@@H]1C(=O)OC)[nH]c5c4ccc(c5)OC)OC(=O)C=Cc6cc(c(c(c6)OC)OC)OC,Active,44,7.9433,15,63.882694,581.8181421,6,1,17,117.78,634.2890309,3.903,0,0.193181818,1647,0
144204166,CCCCC1(C(=O)N(N(C1=O)c2ccccc2)c3ccccc3)COC(=O)CCC(=O)O,Inactive,0,,12,36.811382,413.1610072,8,1,13,104.22,438.1790866,3.398,0,0.137931034,680,0
144204167,c1cc(c(c(c1)Cl)COC(Cn2ccnc2)c3c(cc(cc3)Cl)Cl)Cl,Active,43,7.9433,17,22.200898,320.6511545,2,0,10,27.05,413.9860238,6.087,0,0.076923077,465,0
144204169,c1ccc(c(c1)C(=O)OCCOCCO)Nc2cccc(c2)C(F)(F)F,Inactive,0,,12,28.736726,319.2763972,5,2,14,67.79,369.1187927,3.625,0,0.113636364,612,0
144204170,CC(=O)Nc1c(c(c(c(c1I)C(=O)N[C@@H]2[C@H]([C@@H]([C@H](OC2O)CO)O)O)I)N(C)C(=O)C)I,Inactive,0,,6,42.910554,447.5950116,11,6,15,168.66,788.8541087,2.083,0,0.166666667,666,0
144204171,COC(=O)Nc1nc2c([nH]1)cc(cc2)C(=O)c3ccccc3,Inactive,0,,15,20.683691,251.155669,5,2,5,84.08,295.0956913,3.217,0,0.028571429,461,0
144204173,CCOC(=O)Nc1cc2c(cc1)Sc3ccccc3N2C(=O)CCN4CCOCC4,Inactive,0,,12,41.491382,407.178354,7,1,7,96.41,463.133255,2.8,0,0.140350877,723,0
144204175,c1cc(c(c(c1)Cl)SC(CCc2ccc(cc2)Cl)Cn3ccnc3)Cl,Active,44,5.0119,17,26.453726,375.742309,1,1,12,106.49,473.0134455,6.579,0,0.085106383,512,0
144204176,CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N=CN3CCCCCC3)C(=O)OCOC(=O)C(C)(C)C)C,Inactive,0,,0,51.855038,443.3748896,8,0,13,113.81,475.1907699,3.183,0,0.261538462,762,0
144204178,CC(c1ccc(s1)C(=O)c2ccccc2)C(=O)O,Inactive,0,,11,17.314484,230.6118193,3,1,6,82.61,260.0507152,1.904,0,0.066666667,288,0
144204179,CCOC(=O)c1cncn1C(C)c2ccccc2,Inactive,0,,11,23.665312,227.9425477,3,0,7,44.12,244.1211778,2.874,0,0.117647059,280,0
144204180,CC1(c2c(cc(cc2)OC)C(=O)N(C1=O)CCc3ccc(cc3)S(=O)(=O)NC(=O)NC4CCCCC4)C,Inactive,0,,12,50.641831,484.8347454,8,2,10,130.26,527.2090068,4.714,0,0.171428571,1224,0
144204181,C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)OC3C4COC(=O)[C@@H]4[C@@H](c5cc6c(cc35)OCO6)c7cc(c(c(c7)OC)O)OC)O)O,Inactive,0,,12,53.184624,497.6625381,8,3,11,160.83,588.1842911,0.775,0,0.216216216,1152,0
144204183,C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@H]1C(=O)COC(=O)C(C)(C)C)C)O)Cl)C)F,Inactive,0,,0,45.768452,478.1696754,5,1,14,80.67,494.2235302,3.842,0,0.285714286,807,0
144204186,CCC(=O)O[C@@H]1CC(=O)O[C@@H](C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]1OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)CC)(C)O)N(C)C)O)CC=O)C)O)C,Inactive,0,,0,94.384869,807.6538608,16,3,27,206.05,813.4510704,2.127,0,0.266129032,1951,0
144204187,COc1cc(c(c(c1)OC)C(=O)CCCN2CCCC2)OC,Inactive,0,,6,37.529382,326.3546386,2,0,11,48,343.155036,2.703,0,0.204081633,420,0
144204189,c1ccc(cc1)-c2ccc(cc2)C(=O)CCC(=O)O,Inactive,0,,12,17.220898,244.0583058,3,1,6,54.37,254.0942943,3.209,0,0.060606061,360,0
144204194,CC(c1ccc(cc1)C(=O)c2cccs2)C(=O)O,Inactive,0,,11,17.314484,230.6118193,3,1,6,82.61,260.0507152,2.279,0,0.066666667,292,0
144204195,CCc1cccc2c1[nH]c3c2CCOC3(CC)CC(=O)O,Inactive,0,,9,26.491347,267.903968,3,2,7,62.32,287.1521435,2.771,0,0.19047619,310,0
144204196,CC(C)(C(=O)O)Oc1ccc(cc1)CCNC(=O)c2ccc(cc2)Cl,Inactive,0,,12,26.77614,330.9443144,4,2,11,75.63,361.1080858,3.85,0,0.111111111,640,0
144204198,CC(=O)CCc1cc2c(cc1)cc(cc2)OC,Inactive,0,,10,20.365312,223.2450119,1,0,6,26.3,228.1150298,3.064,0,0.121212121,286,0
144204200,COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc3ccccc3,Inactive,0,,15,22.005691,246.2149405,4,2,5,92.31,299.0728477,3.858,0,0.029411765,442,0
144204201,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@H]3[C@H](C[C@@]2([C@@]1(C)C(=O)OC)C)O)C,Inactive,0,,0,38.814624,381.5533423,4,1,8,63.6,372.2300595,3.974,0,0.288135593,515,0
144204204,CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@@]5([C@H]4[C@H](C[C@@]3([C@@]2(O1)C(=O)CO)C)O)C,Inactive,0,,0,42.917038,421.3693062,6,2,9,93.06,430.2355388,1.914,0,0.292307692,696,0
144204210,CCCSc1cc2c(cc1)nc([nH]2)NC(=O)OC,Inactive,0,,9,24.192105,225.4928214,4,2,7,92.31,265.0884977,3.121,0,0.121212121,326,0
144204211,C1CCC(CC1)C(=O)N2CC3c4ccccc4CCN3C(=O)C2,Inactive,0,,6,32.112968,303.2460121,4,0,1,40.62,312.183778,2.528,0,0.234042553,438,0
144204212,C1CCN(C1)c2c(c(cc(c2)C(=O)O)S(=O)(=O)N)Oc3ccccc3,Inactive,0,,12,30.347726,309.7172883,6,2,7,118.31,362.0936427,2.412,0,0.093023256,412,0
144204213,Cc1cc(ccc1)Nc2c(cncc2)S(=O)(=O)NC(=O)NC(C)C,Inconclusive,10,14.1254,12,32.59814,309.1908294,7,3,8,108.57,348.1256115,2.535,0,0.090909091,451,0
144204215,CC(=O)N(C)c1c(c(c(c(c1I)C(=O)NCC(=O)Nc2c(c(c(c(c2I)C(=O)O)I)C(=O)NCCO)I)I)C(=O)NC)I,Inactive,0,,12,54.865347,622.4760926,13,6,21,194.24,1268.565851,5.685,0,0.09375,1234,0
144204216,CCC1(CCCCN(C1)C)c2cc(ccc2)O,Inactive,0,,6,28.636968,268.028448,1,1,5,23.47,269.1546421,3.541,0,0.214285714,200,0
144204217,CN1C(=C(c2c(S1(=O)=O)ccs2)O)C(=O)Nc3ccccn3,Inactive,0,,11,25.699277,261.2489074,7,2,4,136.22,337.0190978,1.981,0,0.03030303,377,0
144204218,CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C,Inactive,0,,0,148.383977,1263.360625,23,5,40,278.8,1201.841368,8.407,0,0.25,3288,0
144204219,C[C@@H](C(=O)Nc1c(c(c(c(c1I)C(=O)NC(CO)CO)I)C(=O)NC(CO)CO)I)O,Inactive,0,,6,39.674554,442.6554857,11,8,19,188.45,776.8541087,0.017,0,0.150943396,561,0
144204220,c1c(c(cc(c1N)S(=O)(=O)N)S(=O)(=O)N)C(=C(Cl)Cl)Cl,Inactive,0,,6,20.977656,263.9244811,7,3,9,163.1,378.9021808,1.166,0,0,236,0
144204222,c1cc(ccc1CSC(Cn2ccnc2)c3c(cc(cc3)Cl)Cl)Cl,Inconclusive,10,5.0119,17,24.267312,358.4463244,1,1,11,106.49,458.9977954,5.851,0,0.068181818,483,0
144204223,COc1c(cc(cc1)C2CC(=O)NC2)OC3CCCC3,Inactive,0,,6,28.407347,264.1444421,2,1,5,47.56,275.1521435,1.889,0,0.219512195,340,0
144204224,CCc1c(c(ccc1)CC)NC(=O)CN(CC(=O)O)CC(=O)O,Inactive,0,,6,29.564554,312.1616557,7,3,13,106.94,322.1528718,0.945,0,0.155555556,373,0
144204225,COc1c(cc2c(c1)c(nc(n2)N3CCN(CC3)C(=O)C4CCCO4)N)OC,Inactive,0,,10,41.489382,364.0478139,7,1,7,103.04,423.167332,1.649,0,0.181818182,705,0
144204227,CC(=O)N1CCN(CC1)c2ccc(cc2)OC[C@H]3CO[C@](O3)(Cn4ccnc4)c5c(cc(cc5)Cl)Cl,Inconclusive,10,31.6228,17,45.415796,449.6117203,6,0,10,69.06,530.1487607,4.082,0,0.15625,1185,0
144204228,CN(C/C=C/c1ccccc1)Cc2cccc3ccccc32,Active,83,10,16,26.450554,313.0389181,1,0,6,3.24,323.1440774,5.863,0,0.066666667,493,0
144204229,c1ccc(c(c1)C(=O)OCC(CO)O)Nc2c3ccc(cc3ncc2)Cl,Inactive,0,,16,25.371726,339.8156836,6,3,10,91.68,408.0643624,3.455,0,0.066666667,580,0
144204230,CC(C)N1CCN(CC1)c2ccc(cc2)OC[C@H]3CO[C@](O3)(Cn4cncn4)c5c(cc(cc5)Cl)Cl,Active,42,8.9125,17,47.737417,454.4547125,6,0,12,64.88,531.1803952,4.65,0,0.179104478,1185,0
144204232,Cn1c(nnn1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)C4SC(=C(C(=O)N)C(=O)O)S4)OC)SC2)C(=O)O,Active,71,7.0795,5,38.370519,439.8694655,14,4,13,321.13,575.0021445,-1.477,0,0.132075472,1002,0
144204234,CS(=O)(=O)c1ccc(cc1)[C@H]([C@@H](CF)NC(=O)C(Cl)Cl)O,Inactive,0,,6,25.441898,283.4623662,5,2,11,91.85,357.0004625,1.651,0,0.142857143,354,0
144204235,CN(CC(CO)O)C(=O)c1c(c(c(c(c1I)C(=O)NCC(CO)O)I)NC(=O)COC)I,Inactive,0,,6,45.096968,459.9514703,11,6,20,168.66,790.8697587,0.152,0,0.160714286,654,0
144204238,CCC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)OC(=O)OCC,Inactive,0,,0,48.935452,480.6252702,8,1,14,116.2,488.2410181,2.919,0,0.267605634,824,0
144204240,C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCN=CN)O,Inconclusive,10,5.6234,0,25.420519,267.5097335,7,3,10,141.52,299.093977,-3.02,0,0.189189189,350,0
144204243,C[C@H]1[C@@H](C(=O)N1S(=O)(=O)O)NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(n2)N,Inconclusive,10,7.0795,5,35.430519,344.296252,11,4,13,238.2,435.0518545,-1.261,0,0.133333333,542,0
144204244,c1cc(ccc1Cn2ccnc2)/C=C/C(=O)O,Inactive,0,,11,18.889691,231.7776308,3,1,5,55.12,264.0665553,2.375,0,0.032258065,303,0
144204245,C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)C(=NOCC(=O)O)c3csc(n3)N)SC1)C(=O)O,Inactive,0,,5,30.006105,367.1281444,10,4,11,238.05,453.0412898,-2.533,0,0.088888889,685,0
144204246,C[C@@H]1CN(CC[C@@]1(c2ccccc2)C(=O)O)C3CCC(CC3)(C#N)c4ccc(cc4)F,Inactive,0,,12,38.01721,432.707155,4,1,7,64.33,456.1979841,5.543,0,0.193548387,822,0
144204247,CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C,Inactive,0,,0,47.289866,437.2919969,5,1,13,72.83,418.2719243,4.775,0,0.279411765,632,0
144204248,CC[C@@H]1[C@@]([C@@H]([C@H](C(=NOCOCCOC)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O,Inactive,0,,0,103.265732,829.1964558,15,5,32,216.89,836.5245697,1.736,0,0.291044776,1784,0
144204249,CCC(=O)O[C@@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3(C2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C)C(=O)SCF,Inactive,0,,0,44.568417,459.0107802,5,1,14,105.97,500.1844298,3.389,0,0.276923077,700,0
144204250,COC1CN(CCC1NC(=O)c2cc(c(cc2OC)N)Cl)CCCOc3ccc(cc3)F,Active,91,0.2239,12,42.012003,418.4693321,5,2,14,86.05,465.1830623,3.278,0,0.163934426,984,0
144204251,CC(=O)SC[C@@H](Cc1ccccc1)C(=O)NCC(=O)OCc2ccccc2,Inactive,0,,12,32.873761,366.1977812,5,1,12,97.77,385.1347792,3.117,0,0.12,661,0
144204252,CN(CCCNC(=O)C1CCCO1)c2nc3cc(c(cc3c(n2)N)OC)OC,Inactive,0,,10,42.355796,376.4042726,7,2,12,111.83,425.1829821,1.955,0,0.175438596,737,0
144204254,CC1COc2c3n1cc(c(=O)c3cc(c2N4CCN(CC4)C)F)C(=O)O,Inactive,0,,10,32.83914,317.9583412,4,1,6,75.01,361.1437843,3.701,0,0.173913043,501,0
144204255,C1CN(CCN1CCOCC(=O)O)C(c2ccccc2)c3ccc(cc3)Cl,Inactive,0,,12,37.610589,405.5578701,5,1,10,53.01,460.1087258,3.829,0,0.142857143,663,0
144204256,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CCl)OC(=O)c5ccco5)C)O)Cl)C,Active,43,5.0119,5,40.34221,467.5740349,5,1,11,93.81,520.141944,3.277,0,0.246153846,797,0
144204257,COc1cc(c(cc1C(=O)NC2CCN(CC2)Cc3ccccc3)Cl)N,Active,63,5.0119,12,37.799796,447.9252939,8,4,12,142.19,489.1666633,2.837,0,0.112903226,646,0
144204260,C(CO)N(c1c(c(c(c(c1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)CO,Inactive,0,,6,43.180968,468.741697,12,8,21,199.89,806.8646733,-1.076,0,0.157894737,667,0
144204261,c1ccc(c(c1)CC(=O)OCC(=O)O)Nc2c(cccc2Cl)Cl,Inconclusive,10,7.9433,12,19.543691,294.2674283,5,2,10,75.63,353.0221633,3.608,0,0.055555556,438,0
144204262,CC(=O)N(CC(CN(c1c(c(c(c(c1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)C)O)c2c(c(c(c(c2I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I,Inactive,0,,12,81.989108,885.2602706,21,13,39,339.09,1549.713303,0.458,0,0.160377358,2125,0
144204265,C1CC(CCC1c2ccc(cc2)Cl)C3=C(c4ccccc4C(=O)C3=O)O,Inactive,0,12.5893,12,23.106933,335.6959052,3,1,4,54.37,366.1022721,5.877,0,0.133333333,613,0
144204268,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC(C)(C)C)CC[C@@H]4[C@@]3(C=CC(=O)N4)C,Inactive,0,,0,42.591452,388.602868,4,2,7,58.2,372.2776784,4.65,0,0.301587302,569,0
144204269,c1cc2c(c(c1)Cl)scc2COC(Cn3ccnc3)c4c(cc(cc4)Cl)Cl,Active,44,3.9811,20,26.183312,375.9356029,2,1,11,118.66,498.99271,6.053,0,0.063829787,568,0
144204270,c1cc(ccc1C#N)C(c2ccc(cc2)C#N)n3cncn3,Inactive,0,,17,16.645277,256.1651179,4,0,3,78.29,285.1014454,2.471,0,0.03030303,413,0
144204272,CCOc1c(ccc(c1)CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3)C(=O)O,Inactive,0,,12,45.827452,452.7414251,5,2,14,78.87,452.2675076,6.056,0,0.188405797,818,0
144204274,C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](C[C@]3(CO3)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]2C)O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)OC(=O)C)OC)C)C)C)OC(=O)C)C)C)OC(=O)C)N(C)C,Inactive,0,,0,99.174869,797.9338608,16,0,26,184.19,813.4510704,2.916,0,0.290322581,1573,0
144204275,CCN(CC)CCOC(=O)C(CC1CCCO1)Cc2cccc3ccccc32,Active,42,7.9433,10,46.948245,459.3758191,8,2,16,113.37,473.2413525,3.797,0,0.188405797,606,0
144204276,C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)C[C@@H](C5=CC(=O)C=C[C@]35C)F)O,Inactive,0,,0,40.840417,410.1408805,6,2,9,93.06,434.2104669,1.122,0,0.290322581,620,0
144204277,CCC(=O)OCC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2[C@@H](CC4=CC(=O)C=C[C@]34C)Cl)O)C)C)OC(=O)CC,Inactive,0,,0,48.532659,504.3420959,7,1,15,106.97,520.2227812,2.734,0,0.273972603,837,0
144204278,CC(C)N(CCC(c1ccccc1)(c2ccccn2)C(=O)N)C(C)C,Active,42,7.9433,12,35.301003,348.5845149,4,1,12,59.22,339.2310625,3.489,0,0.166666667,371,0
144204279,CC[C@H]1[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H](C2[C@H]5O)N3[C@@H]1O)c6ccccc6N4C,Inconclusive,10,6.3096,6,32.383382,301.1019967,4,2,5,46.94,326.1994281,2.166,0,0.28,404,0
144204281,CN(C)CCn1c(nnn1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)Cc4csc(n4)N)SC2)C(=O)O,Inactive,0,,10,43.630968,440.9930249,12,3,14,251.3,561.0801909,-2.531,0,0.152542373,1031,0
144204284,CC[N+](CC)(CC)CCC(C1CCCCC1)(c2ccccc2)O,Inactive,0,,6,41.995452,371.8043557,1,1,12,20.23,353.2485425,5.247,0,0.25,343,0
144204285,C[N+]1(CCCC1)CCCCC[N+]2(CCCC2)C,Inactive,0,,0,56.942694,515.6945111,12,6,22,235.78,538.2737748,-3.818,0,0.240506329,296,0
144204286,C[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)c3ccccc3)C,Inactive,0,,6,34.831382,342.0238517,3,1,10,112.73,366.1790866,1.618,0,0.211538462,414,0
144204287,Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO,Inactive,0,,11,26.337726,275.2344078,4,2,8,104.15,336.0578376,1.403,0,0.131578947,309,0
144204291,CCCc1ncc(c(n1)N)C[n+]2ccccc2C,Inactive,0,,12,26.24414,279.8906676,3,1,7,55.68,314.106502,4.034,0,0.125,311,0
144204294,COc1c(cc2c(c1O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC2=O)O,Inactive,0,,6,24.467726,288.6437583,7,6,8,145.91,346.0899968,-1.404,0,0.166666667,347,0
144204299,CCN(CC)C(=O)N1CCN(CC1)C,Inactive,0,,0,41.475003,374.2584721,11,4,14,158.92,391.1954649,-2.124,0,0.214285714,168,0
144204300,CCN(CC)CCc1nc(no1)-c2ccccc2,Inactive,0,,11,37.606589,398.7401171,9,4,17,174.29,437.1798148,0.669,0,0.155172414,318,0
144204301,CN1[C@@H]2CC[C@H]1CC(C2)OC3c4ccccc4CCc5ccccc35,Active,42,8.9125,12,45.032245,492.7046236,9,4,12,144.6,525.2362671,2.358,0,0.191780822,465,0
144204303,c1cc(c(cc1O)S(=O)(=O)O)O,Inactive,0,,6,25.720519,232.3638466,4,4,8,115.24,263.0827436,1.761,0,0.117647059,98,0
144204304,Cc1cc(c(n1-c2ccccc2)C)/C=C/c3[n+](c4c(cc(cc4)N(C)C)cc3)C,Active,43,6.3096,62,92.23649,1072.873044,6,2,26,144.82,1150.535684,20.251,0,0.070063694,777,0
144204306,C[C@H](CN1c2ccccc2Sc3ccccc31)CN(C)C,Active,43,6.3096,24,69.05635,696.6060363,10,4,21,178.62,746.3171773,6.958,0,0.137254902,328,0
144204308,CCN(CCCc1ccccc1)CCCc2ccccc2,Active,87,1.9953,12,43.116245,469.0958191,8,4,19,135.37,473.2413525,2.691,0,0.15942029,476,0
144204309,CCC(=O)O[C@@](Cc1ccccc1)(c2ccccc2)[C@@H](C)CN(C)C,Inactive,0,,22,51.778659,519.378004,6,1,15,92.29,547.2392443,6.252,0,0.118421053,369,0
144204312,c1cc(c(cc1-c2c(c(=O)c3c(cc(cc3o2)O)O)O)O)O,Inactive,0,,16,14.346898,284.2601401,2,7,6,131.36,338.063782,2.512,0,0,368,0
144204313,CCN(CC)CCCC(C)Nc1c2cc(ccc2nc3c1ccc(c3)Cl)OC,Active,41,14.1254,14,42.659452,457.3595169,5,3,14,37.39,507.1822251,5.628,0,0.147058824,613,0
144204314,CN1CCc2c(C1)c3ccccc3n2Cc4ccccc4,Active,45,5.0119,40,73.345936,728.765785,8,2,10,141.84,840.3015273,8.53,0,0.092592593,361,0
144204316,CCN(CC)Cc1c(ccc(c1)Nc2c3ccc(cc3ncc2)Cl)O,Inactive,0,,16,31.997796,402.8351044,5,4,10,48.39,463.1196248,4.24,0,0.087719298,534,0
144204317,CN1CC[C@]23CCCCC2[C@H]1Cc4c3cc(cc4)OC,Inactive,0,,6,33.879796,316.622721,2,1,3,12.47,369.1303412,3.995,0,0.24,300,0
144204324,Cc1c(scc1)/C=C/C2=NCCCN2C,Inconclusive,10,14.1254,5,31.546554,335.6609065,8,4,11,158.9,370.1198574,0.005,0,0.14893617,207,0
144204326,CC1Cc2ccccc2N1NC(=O)c3cc(c(cc3)Cl)S(=O)(=O)N,Inactive,0,,12,26.005312,301.0486783,6,2,6,100.88,365.0600901,2.39,0,0.075,452,0
144204327,C1C[C@@H]([C@@H]([C@@H]2[C@@H]1CN3CCc4c([C@@H]3C2)[nH]c5ccccc45)C(=O)O)O,Inactive,0,,9,30.105382,323.4224501,5,4,3,76.56,358.1892573,1.934,0,0.211538462,457,0
144204331,CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O)O,Inactive,0,,0,51.408315,493.2692874,9,7,24,173.7,475.3145174,1.197,0,0.243589744,612,0
144204332,Cc1cc(=O)n(c(c1)C2CCCCC2)O,Inactive,0,,6,27.194968,274.9986092,2,3,6,88.48,268.1786926,2.146,0,0.209302326,177,0
144204333,Cc1c(cccc1Nc2c(cccn2)C(=O)O)C(F)(F)F,Inactive,0,,12,37.816796,428.0850103,10,8,21,175.4,491.1879349,0.332,0,0.14516129,317,0
144204335,CCSc1cc2c(cc1)Sc3ccccc3N2CCCN4CCN(CC4)C,Inconclusive,10,8.9125,12,59.153487,604.8690888,13,6,20,249.98,667.2233365,2.096,0,0.162790698,634,0
144204340,CCOC(=O)c1ccc(cc1)OC(=O)CCCCCN=C(N)N,Inactive,0,,6,41.740589,385.1003367,9,3,16,179.75,417.1569712,1.179,0,0.145454545,584,0
144204341,C[N+]1(CCc2cc(c(cc2C1Cc3cc(c(cc3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N+]4(CCc5cc(c(cc5C4Cc6cc(c(cc6)OC)OC)OC)OC)C,Inactive,0,,36,130.866974,1150.163182,10,0,40,257.6,1242.500406,7.668,0,0.159763314,3488,0
144204345,CN(C)[C@H]1[C@@H]2[C@H]([C@@H]3C(=C)c4c(ccc(c4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O,Inactive,0,,12,41.564589,579.617001,14,9,15,301.9,694.0871522,1.192,0,0.094594595,599,0
144204346,C1Cn2c(ccc2C(=O)c3ccccc3)[C@@H]1C(=O)O,Inactive,0,,11,29.472968,343.1469189,7,5,11,146.01,376.1634365,-0.596,0,0.137254902,315,0
144204347,COc1c(cc2c(c1)c(nc(n2)N3CCN(CC3)C(=O)C4COc5ccccc5O4)N)OC,Inconclusive,10,28.1838,16,52.741003,457.8207653,9,2,9,175.02,547.1736839,1.416,0,0.134328358,1009,0
144204348,CC(C)(C(=O)O)O/N=C(/c1csc(n1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[n+]4ccccc4)C(=O)[O-],Inconclusive,10,7.0795,11,41.948624,540.1048632,15,8,14,244.76,636.1519625,-3.521,0,0.094594595,1035,0
144204350,CCCCCCC[N+](CC)(CC)CCCCc1ccc(cc1)Cl,Active,88,2.2387,12,58.595108,510.1563495,3,0,20,65.58,509.2730429,8.245,0,0.205128205,545,0
144204352,C[N+]1(CCCC1)CC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/c4csc(n4)N)SC2)C(=O)O,Inactive,0,,5,44.403796,470.2306021,9,4,11,200.75,570.08888,-2.018,0,0.158730159,801,0
144204353,Cc1c(c2cc3nc(cc4c(c(c([nH]4)cc5[C@@]6([C@@H](C(=CC=C6c(n5)cc1[nH]2)C(=O)OC)C(=O)OC)C)C)CCC(=O)O)C(=C3C)CCC(=O)OC)C=C,Inactive,0,,20,59.454694,680.3421327,10,3,20,173.56,718.3002643,4.305,0,0.136842105,1539,0
144204381,CCCCN1C[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O,Inactive,0,,0,24.937347,215.3175133,5,4,9,84.16,219.1470582,-0.198,0,0.277777778,179,0
144204404,CCCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)C(=O)CO,Inactive,0,,0,46.331866,451.0217496,6,2,12,100.9,446.2668389,2.255,0,0.3,745,0
144204418,C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C,Inactive,0,,0,34.71221,349.5978317,4,2,6,74.6,346.2144094,2.427,0,0.309090909,483,0
144204419,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCc4c3ccc(c4)OC(=O)c5ccccc5,Inconclusive,22,3.1623,12,33.483796,365.28925,2,1,5,46.53,376.2038448,6.14,0,0.214285714,725,0
144204421,C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)/C)O)OC)C)C)/C)OC,Inactive,0,,0,102.713353,942.7674188,14,3,19,195.43,913.5551416,4.321,0,0.263888889,2292,0
144204422,CCCC(CCC)C(=O)OC1C[C@H]2CC[C@@H](C1)[N+]2(C)C,Inactive,0,,0,40.496624,331.6561125,2,0,11,26.3,361.1616414,4.698,0,0.301886792,330,0
144204424,C=C1CC[C@]2([C@H]3Cc4c5[C@]2([C@H]1Oc5c(cc4)O)CCN3CC6CC6)O,Inactive,0,,6,31.226175,313.5549891,2,2,4,52.93,339.1834437,1.248,0,0.26,432,0
144204425,COc1cc(cc(c1OC)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](c4cc5c(cc24)OCO5)O,Inconclusive,21,14.1254,12,36.504554,357.3524297,3,1,8,92.68,414.1314677,1.637,0,0.173076923,577,0
144204426,C[C@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C)OC(=O)C)C)O)F)C)F,Inactive,0,,0,45.052624,466.6741766,7,1,14,106.97,494.2116098,2.118,0,0.268656716,765,0
144204427,CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C,Inactive,0,,0,39.772624,381.5533423,4,0,7,60.44,372.2300595,4.529,0,0.305084746,603,0
144204428,CC(=O)N[C@@H](CS)C(=O)O,Inactive,0,,0,14.694863,145.6399288,4,2,6,105.2,163.0303141,-0.133,0,0.157894737,72,0
144204429,CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2c(=O)[nH]c(=O)cn2)OC(=O)C)OC(=O)C,Inactive,0,,6,33.678519,322.2708948,8,1,11,155.88,371.0964791,-0.889,0,0.186046512,442,0
144204430,C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O,Inactive,0,,0,34.71221,349.5978317,4,2,6,74.6,346.2144094,1.704,0,0.309090909,477,0
144204432,CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)CC[C@]34C)Cl)C)OC(=O)C,Inactive,0,,0,36.913003,394.1279514,4,0,8,60.44,404.1754371,3.39,0,0.280701754,544,0
144204433,CCCc1cc(=O)[nH]c(=S)[nH]1,Inactive,0,,6,14.35007,158.6552875,0,2,3,80.74,170.0513839,1.85,0,0.142857143,103,0
144204435,CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C,Inactive,0,,0,36.898624,343.4440637,3,1,5,54.37,332.2351449,3.6,0,0.339285714,429,0
144204438,CC[C@H]1[C@H](COC1=O)Cc2cncn2C,Inactive,0,,5,23.665312,194.8639699,3,0,5,44.12,208.1211778,1.077,0,0.225806452,181,0
144204439,CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C,Inactive,0,,0,45.103452,419.9960123,5,1,12,72.83,404.2562743,4.574,0,0.276923077,609,0
144204440,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@H]1C(=O)CO)C)O)F)C,Inactive,0,,0,34.822003,370.3249165,4,2,8,74.6,376.2049876,2.289,0,0.285714286,511,0
144204441,C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O,Inactive,0,,0,22.574105,202.4674086,4,1,6,96.41,217.0772643,0.638,0,0.24137931,150,0
144204442,c1nc2c(c(n1)N)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O,Inactive,0,,9,21.407691,202.2458019,8,4,6,139.54,267.0967539,-1.417,0,0.15625,288,0
144204443,C1[C@@H]([C@H](O[C@H]1n2cc(c(=O)[nH]c2=O)F)CO)O,Inactive,0,,6,19.700277,203.6102396,3,3,5,104.55,246.0651997,-0.659,0,0.178571429,242,0
144204444,C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C,Inactive,0,,0,30.339382,297.4254091,2,0,2,34.14,286.1932801,3.028,0,0.319148936,349,0
144204445,Cc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-],Inactive,0,,6,21.343691,233.7658019,4,2,5,96.68,267.0967539,-0.12,0,0.1875,297,0
144204446,CC[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2Cc3cn(c4cccc(c34)C2=C1)C)C,Inactive,0,,9,35.094589,335.2982829,4,2,8,57.5,353.2103271,1.844,0,0.188679245,526,0
144204449,CC(=O)O[C@@H]1[C@@H](Sc2ccccc2N(C1=O)CCN(C)C)c3ccc(cc3)OC,Inactive,0,,12,40.411382,384.770526,5,0,11,84.38,414.1613283,2.839,0,0.145454545,584,0
144204451,CN1[C@@H](CCC[C@@H]1CC(=O)c2ccccc2)C[C@@H](c3ccccc3)O,Active,84,4.4668,12,32.454589,340.3207471,3,1,8,40.54,337.2041791,3.982,0,0.173076923,569,0
144204458,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5Cc6c([nH]c7cccc(c67)C5=C4)Br)C)O,Inactive,0,,9,57.06828,550.8596397,9,3,12,118.21,653.2212815,3.791,0,0.228915663,1223,0
144204460,CCN(CC)CCOCCOC(=O)C1(CCCC1)c2ccccc2,Inconclusive,10,12.5893,6,40.659417,345.6848393,4,0,13,38.77,333.2303939,4.001,0,0.236363636,552,0
144204461,C[C@](Cc1cc(c(cc1)O)O)(C(=O)O)NN,Inactive,0,,6,14.942898,204.8684387,4,5,9,115.81,226.0953569,0.022,0,0.1,198,0
144204462,CN(C)CCCSc1ccccc1NC(=O)/C=C/c2ccccc2,Inconclusive,10,5.6234,12,32.114968,336.1643354,3,1,10,57.64,340.1609344,4.153,0,0.104166667,564,0
144204463,c1cc(ccc1C(=O)NP(=O)(N)N)F,Inactive,0,,6,19.777863,172.2916039,5,3,5,108.02,217.0416414,-0.294,0,0,170,0
144204464,c1cc2c3c(c1)C(=O)N(C(=O)c3ccc2)CC(=O)O,Inactive,0,,10,14.692863,216.8968648,5,1,3,74.68,255.0531578,1.782,0,0.035714286,259,0
144204465,C1CN(CCC12C(=O)NCN2c3ccccc3)CCCOc4ccc(cc4)F,Active,90,0.3548,12,37.120382,356.0253676,4,1,7,44.81,383.2009053,3.845,0,0.166666667,811,0
144204466,CC(C(c1ccc(cc1)O)O)N2CCC(CC2)Cc3ccccc3,Active,88,1.122,12,31.496589,325.6612211,2,2,8,43.7,325.2041791,4.038,0,0.176470588,586,0
144204467,CN1CCN(CC1)C2Cc3ccccc3Sc4c2cc(cc4)SC,Active,85,2.2387,12,34.756968,326.4431327,2,0,4,57.08,356.1380908,4.302,0,0.166666667,414,0
144204469,Cc1cc(cc(c1)C(=O)OC2C[C@H]3CC[C@@H](C2)N3C)C,Active,83,3.9811,6,29.997761,272.6502,3,0,6,29.54,273.172879,3.808,0,0.23255814,349,0
144204470,Cc1ccc(cc1)/C(=C\CN2CCCC2)/c3ccccn3,Active,42,14.1254,12,27.350554,281.8491,2,0,5,16.13,278.1782987,4.013,0,0.139534884,352,0
144204472,CC(=O)OC1CN2CCC1CC2,Inactive,0,,0,21.252105,165.4481578,3,0,3,29.54,169.1102787,0.659,0,0.296296296,123,0
144204475,CCN(CC)CCOc1ccc(cc1)Cc2ccccc2,Active,43,5.0119,12,31.226175,294.6354839,1,0,10,12.47,283.1936144,4.602,0,0.152173913,468,0
144204476,CCN(CC)C(=O)c1ccc(cc1)[C@H](c2cc(ccc2)OC)N3C[C@H](N(C[C@@H]3C)CC=C)C,Active,45,3.9811,12,51.449073,463.4537165,4,0,14,36.02,449.3042275,4.834,0,0.180555556,774,0
144204481,c1ccc2c(c1)c(nn(c2=O)Cc3c(cc(cc3)Br)F)CC(=O)O,Inactive,0,,16,19.507484,293.7060713,3,1,7,72.19,390.0015326,3.874,0,0.055555556,445,0
144204482,Cc1c(scn1)CCCl,Inconclusive,10,14.1254,5,12.765656,128.5198424,1,0,4,41.13,161.0065979,1.598,0,0.176470588,73,0
144204483,c1cc(c(c(c1)Cl)C=NN=C(N)N)Cl,Inactive,0,,6,9.585656,184.8947599,4,2,6,76.76,230.0126016,3.21,0,0,176,0
144204484,CCN1CCC[C@H]1CNC(=O)c2c(ccc(c2)S(=O)(=O)N)OC,Inactive,0,,6,36.473761,308.4976874,6,2,9,110.11,341.1409272,0.62,0,0.173913043,418,0
144204485,CCN1CCC[C@H]1CNC(=O)c2c(ccc(c2OC)Br)OC,Inconclusive,10,15.8489,6,33.863761,306.78128,3,1,10,50.8,370.0892047,2.874,0,0.2,372,0
144204486,CCCCCCCC/C=C\CCCCCCCC(=O)NCc1cc(c(cc1)O)OC,Inconclusive,10,35.4813,6,50.541901,459.1807471,2,2,21,58.56,417.3242942,8.933,0,0.232876712,1120,0
144204489,CC/C(=C(\c1ccccc1)/c2ccc(cc2)OCCN(C)C)/c3ccccc3,Active,84,3.9811,18,47.218659,547.85966,8,4,20,144.6,563.2519171,4.891,0,0.115384615,644,0
144204490,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](Cc4c3ccc(c4)O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F,Inactive,0,,6,61.773729,569.0102542,2,2,23,76.74,606.3166075,10.2,0,0.295454545,1538,0
144204491,CC(=O)O[C@H]1[C@H]([C@@H]2[C@]([C@H](CCC2(C)C)O)([C@@]3([C@@]1(O[C@@](CC3=O)(C)C=C)C)O)C)O,Inactive,0,,0,42.917038,405.6209552,7,3,12,113.29,410.2304534,1.43,0,0.285714286,418,0
144204493,CCN(CC)CC1CCCCN1CC(=O)N2c3ccccc3C(=O)Nc4c2nccc4,Inconclusive,10,14.1254,12,43.725417,403.9068398,7,1,8,68.78,421.2477752,2.534,0,0.177419355,655,0
144204494,CC(=O)c1ccc(cc1)-c2ccc(cc2)C(=O)NCCCCN3CCN(CC3)c4ccccc4OC,Active,86,1.2589,18,46.714245,475.6700777,5,1,12,61.88,485.267842,5.659,0,0.14084507,1398,0
144204495,CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O,Inactive,0,,16,33.524554,387.6309446,13,5,14,210.54,454.1713158,-2.668,0,0.090909091,1009,0
144204497,c1cc(c(cc1Cl)Cl)/C(=C/n2cncn2)/Cl,Inactive,0,,11,12.632449,221.5756458,2,0,5,30.71,308.9394079,4.223,0,0,235,0
144204498,CC(=O)N[C@H]1CCc2cc(c(c(c2-c3ccc(c(=O)cc13)OC)OC)OC)OC,Inactive,0,,13,37.570175,383.7451952,2,1,10,83.09,399.1681875,2.956,0,0.148148148,505,0
144204499,CC1([C@H]([C@@H](c2c(O1)ccc(c2)C#N)N3CCCC3=O)O)C,Inactive,0,,6,25.191726,269.8682849,4,1,4,73.56,286.1317424,1.276,0,0.205128205,292,0
144204502,Cn1c2ccccc2c(c(c1=O)C(=O)N(C)c3ccccc3)O,Inactive,0,,16,23.367312,285.6508781,2,1,5,62.54,308.1160924,4.009,0,0.051282051,416,0
144204503,CC#C[C@@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)c5ccc(cc5)N(C)C)C)O,Inactive,0,,6,41.200245,444.9432633,3,1,6,40.54,429.2667794,4.656,0,0.23880597,653,0
144204505,CC(C(C)(C)C)N=C(NC#N)Nc1ccncc1,Inactive,0,,6,25.661347,266.6595344,6,3,9,73.1,263.1746103,1.724,0,0.15,255,0
144204506,C1CN(CC=C1c2ccccc2)CCCCc3c[nH]c4c3cc(cc4)O,Active,87,1.2589,15,31.063382,333.9303478,1,2,7,39.26,346.2045135,4.462,0,0.134615385,732,0
144204508,C[C@H]1[C@H](CCN1Cc2ccccc2)NC(=O)c3cc(c(cc3OC)NC)Cl,Active,42,12.5893,12,35.017382,360.2293506,4,2,10,53.6,387.1713548,3.818,0,0.150943396,655,0
144204509,CC1(C(=O)C=C(O1)C(=O)O)c2ccccc2,Inactive,0,,6,14.76407,199.8375114,4,1,4,63.6,218.0579088,1.637,0,0.076923077,202,0
144204510,COc1cc(c(cc1C(=O)NC2CN3CCC2CC3)Cl)N,Inconclusive,10,12.5893,6,28.651347,299.0303455,4,2,6,67.59,345.1010823,2.077,0,0.186046512,361,0
144204511,C1CN(CCC1C(=O)c2ccc(cc2)F)CCn3c(=O)c4ccccc4[nH]c3=S,Active,89,0.2512,16,34.442761,393.0290008,2,1,6,90.19,447.1183539,5.126,0,0.132075472,832,0
144204512,CCN1CCC[C@H]1CNC(=O)c2c(c(cc(c2OC)Cl)Cl)O,Inactive,0,,6,28.21814,300.6238119,3,2,10,61.8,346.0850979,3.857,0,0.19047619,372,0
144204513,C1CN(CCN1CCCCN2C(=O)c3ccccc3S2(=O)=O)c4ncccn4,Inconclusive,10,14.1254,12,41.157761,347.3626261,8,0,6,95.09,401.1521606,1.529,0,0.156862745,787,0
144204514,C1CCN(CC1)[C@H]2[C@H](C[C@@H]([C@@H]2CC/C=C\CCC(=O)O)OCc3ccc(cc3)-c4ccccc4)O,Active,88,0.5012,12,49.00228,505.0436865,5,2,13,70,513.2645864,6.128,0,0.197368421,1080,0
144204516,CN1CCN2C(C1)c3ccccc3Cc4c2nccc4,Inactive,0,,12,26.050933,248.533891,3,0,1,19.37,265.1578976,3.016,0,0.153846154,280,0
144204517,Cc1c(c(ccc1)C(C)c2cnc[nH]2)C,Inactive,0,,11,20.984519,219.4700948,1,1,5,28.68,236.1080262,3.327,0,0.121212121,178,0
144204518,CN1CCc2cccc-3c2[C@H]1Cc4c3c(c(cc4)O)O,Inconclusive,10,31.6228,12,20.564519,244.1208239,1,2,3,43.7,267.1259288,2.857,0,0.135135135,278,0
144204520,Cc1c(c(ccc1)C)Nc2c(cccn2)C(=O)O,Inactive,0,,12,18.242898,225.306089,4,2,6,62.22,242.1055277,3.206,0,0.0625,243,0
144204521,Cc1c(c(ccc1)Nc2c(cccn2)C(=O)O)C,Inactive,0,,12,18.242898,225.306089,4,2,6,62.22,242.1055277,3.417,0,0.0625,245,0
144204522,C1COCCN1CCNC(=O)c2ccc(cc2)Cl,Inactive,0,,6,24.518519,242.0305482,4,1,5,41.57,268.0978555,1.502,0,0.171428571,351,0
144204523,COc1cc(cc(c1OC)OC)C(=O)NCCCCCC(=O)O,Inactive,0,,6,33.467761,312.5915809,4,2,14,94.09,325.1525375,1.518,0,0.173913043,497,0
144204524,C[C@H]1CCC[C@@H](CCCCCc2cc(cc(c2C(=O)O1)O)O)O,Inactive,0,,6,31.297382,317.6765633,3,3,4,86.99,322.1780239,3.919,0,0.224489796,392,0
144204525,C(P(=O)(O)O)P(=O)(O)O,Inactive,0,,0,23.435242,118.2483103,6,4,6,134.68,175.9639612,-3.202,0,0.066666667,52,0
144204527,C1COCCN1Sc2nc3ccccc3s2,Inactive,0,,9,22.894484,197.1988739,3,0,2,78.9,252.039105,1.473,0,0.142857143,255,0
144204528,c1ccc2c(c1)c(c[nH]2)CCNC(=O)c3cnccc3,Inactive,0,,15,19.996105,236.2116743,3,2,4,57.78,265.1215121,2.151,0,0.057142857,415,0
144204529,Cc1cc(=O)oc2c1ccc(c2)OCC#C,Inactive,0,,10,15.72207,205.7068106,0,0,3,39.44,214.0629942,3.27,0,0.076923077,237,0
144204530,c1ccc(cc1)-c2c(nc[nH]2)-c3ccccc3,Inactive,0,,17,15.098484,199.1287028,1,1,2,28.68,220.1000484,4.179,0,0,258,0
144204532,CCN(CC)CC(=O)Nc1c(cc(cc1C)C)C,Inactive,0,10,6,31.348175,288.7452082,3,1,10,32.34,284.1655411,3.048,0,0.181818182,274,0
144204533,Cc1c2c(ncc1)N(c3c(cccn3)C(=O)N2)C4CC4,Inactive,0,,12,21.542898,231.0924499,5,1,2,58.12,266.1167611,2.587,0,0.117647059,259,0
144204534,C1c2ccccc2N(c3ccccc3C1=O)C(=O)N,Inactive,0,,12,16.354484,227.6091562,4,1,0,63.4,252.0898776,1.49,0,0.032258065,234,0
144204536,CC(C)Cn1cnc2c1c3ccccc3nc2N,Inactive,0,,13,21.451312,209.099156,3,1,5,56.73,240.1374965,2.713,0,0.117647059,243,0
144204537,CN1CCn2c3c(cc(cc3)OC)c4c2C1=NCC4,Active,44,3.9811,9,25.780519,225.3686071,2,0,3,29.76,255.1371622,3.823,0,0.166666667,291,0
144204540,CNC(=O)OCc1nc(ccc1)COC(=O)NC,Inactive,0,,6,24.786105,230.5247248,7,2,8,89.55,253.106256,0.086,0,0.121212121,318,0
144204541,CN1CCN(CC1)c2c(cc3c4c2SCCn4cc(c3=O)C(=O)O)F,Inactive,0,,10,32.529933,334.1486804,4,1,5,91.08,399.0819684,4.678,0,0.155555556,482,0
144204542,CCC1(C(=O)N(C(=O)N(C1=O)COC)COC)c2ccccc2,Inactive,0,,6,32.53014,299.805197,7,0,9,76.15,320.1372217,1.495,0,0.162790698,328,0
144204543,COc1ccccc1N2CCN(CC2)CCCC(=O)c3ccc(cc3)F,Active,86,1.4125,12,35.367175,340.0890815,3,0,9,32.78,356.1900063,3.947,0,0.156862745,698,0
144204544,COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O,Inactive,0,,6,27.186484,253.0200472,5,0,7,123.04,316.9945365,2.493,0,0.096774194,283,0
144204545,CNC(=O)Oc1cccc2ccccc21,Inactive,0,,10,15.559277,182.3538182,2,1,3,38.33,201.0789786,2.713,0,0.038461538,194,0
144204546,C[C@@]12CC[C@@H](C1(C)C)CC2=O,Inactive,0,,0,18.449312,162.9571556,1,0,3,17.07,152.1201151,2.127,0,0.333333333,73,0
144204547,CC1=CCC2CC1C2(C)C,Inactive,0,,0,17.491312,154.1669289,0,0,3,0,136.1252005,4.177,0,0.307692308,74,0
144204548,c1c(oc(c1)[N+](=O)[O-])/C=N/NC(=O)N,Inactive,0,,5,10.689242,155.0415619,4,2,4,123.76,198.0389047,0.163,0,0,194,0
144204549,c1ccc(cc1)NC(=Nc2ccccc2)N,Inconclusive,10,11.2202,12,15.531691,201.4264112,3,2,4,50.41,211.1109474,2.635,0,0,263,0
144204553,c1ccc(cc1)OCCO,Inactive,0,,6,12.84807,133.3389543,1,1,4,29.46,138.0680796,1.228,0,0.1,107,0
144204554,CC(CO)O,Inactive,0,,0,8.745656,78.02486598,2,2,4,40.46,76.0524295,-0.748,0,0.230769231,19,0
144204555,B(O)(O)O,Inactive,0,,0,7.089621,70.80536815,3,3,3,60.69,62.01752436,-1.401,0,0,9,0
144204556,CCC(=C(CC)c1ccc(cc1)O)c2ccc(cc2)O,Inactive,0,,12,21.86414,272.4965071,0,2,8,40.46,268.1463299,5.556,0,0.1,340,0
144204558,CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)Nc2ccc(cc2)O)/C)/C,Inconclusive,10,35.4813,6,37.693831,427.4882269,2,2,12,49.33,391.2511293,7.204,0,0.14516129,848,0
144204559,CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O,Inactive,0,,0,95.124904,753.5742805,14,5,26,180.08,748.5085257,1.888,0,0.298387097,1229,0
144204563,C[C@H]1/C=C/C=C(\C(=O)N=c2c(c3c(c4c2=NC5(N4)CCN(CC5)CC(C)C)c6c(c(c3O)C)O[C@@](C6=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)O)/C,Inactive,0,,10,83.596834,817.2750294,12,5,20,209.04,846.4415088,5.132,0,0.219512195,2059,0
144204564,CCCCC(CC)COC(=O)c1ccc(cc1)N(C)C,Inactive,0,,6,34.370589,297.3631174,3,0,13,29.54,277.2041791,5.521,0,0.212765957,391,0
144204565,C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C,Inactive,0,,0,31.297382,353.115141,5,2,6,91.67,358.1780239,0.608,0,0.269230769,496,0
144204566,C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@H](O2)[C@@H]([C@H]7O)O)CO)CO)CO)CO)CO)O)O)O,Inactive,0,,0,88.58442,808.4234953,30,18,24,474.9,972.3169405,-11.796,0,0.285714286,2370,0
144204567,C1[C@@H]([C@H](O[C@H]1n2cc(c(=O)[nH]c2=O)Br)CO)O,Inactive,0,,6,19.787277,216.8262997,3,3,5,104.55,305.9851336,-0.022,0,0.178571429,242,0
144204568,C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@H](O2)[C@@H]([C@H]8O)O)CO)CO)CO)CO)CO)CO)O)O)O,Inconclusive,10,35.4813,0,103.34849,943.7940779,35,21,28,554.05,1134.369764,-13.762,0,0.285714286,3031,0
144204569,CC(=O)Oc1ccccc1C(=O)Nc2ncc(s2)[N+](=O)[O-],Inactive,0,,11,19.186863,243.9541254,4,1,7,139.67,307.0262914,1.237,0,0.033333333,374,0
144204570,CC(C)OC(=O)/C=C(\C)/C=C/CC(C)CCCC(C)(C)OC,Inactive,0,,0,41.959038,355.6414706,3,0,18,35.53,310.2507949,5.905,0,0.25,486,0
144204571,CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC,Inactive,0,,6,47.289866,422.3822443,4,0,20,52.6,390.2770097,9.146,0,0.242424242,834,0
144204572,Cc1c(cccc1O)C(=O)N[C@@H](CSc2ccccc2)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O,Inconclusive,10,35.4813,12,67.539143,627.1028213,9,5,18,189.95,663.3011929,5.159,0,0.20212766,975,0
144204573,C1C[C@@H](O[C@@H]1CO)n2cnc3c2ncnc3N,Inactive,0,,9,21.407691,184.6653485,6,2,4,99.08,235.1069247,-0.215,0,0.166666667,260,0
144204574,c1ccc2ccccc2c1,Inactive,0,,10,8.745656,121.8210941,0,0,0,0,128.0626003,3.288,0,0,90,0
144204575,C(Cl)(Cl)Cl,Inactive,0,,0,2.353207,71.48564664,0,0,3,0,117.9143831,2.074,0,0.2,9,0
144204576,C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)C)C)C)O)O,Inactive,0,,0,84.335248,736.6304152,14,6,18,203.06,780.4296067,2.174,0,0.319327731,2628,0
144204577,C1COC1=O,Inactive,0,,0,7.246828,63.03194858,2,0,0,26.3,72.02112937,-0.139,0,0.222222222,23,0
144204579,c1cc(ccc1O)Cl,Inactive,0,,6,5.886035,105.1678261,0,1,2,20.23,128.0028925,2.238,0,0,58,0
144204580,CC(=O)Nc1ccc(cc1)C(=O)O,Inactive,0,,6,12.414863,165.1490084,4,2,4,66.4,179.0582431,0.891,0,0.045454545,155,0
144204581,c1ccc(c(c1)Cl)Cl,Inactive,0,,6,5.212828,111.5886672,0,0,2,0,145.9690055,3.266,0,0,54,0
144204582,COc1ccccc1O,Inactive,0,,6,10.661656,116.0429697,0,1,3,29.46,124.0524295,1.263,0,0.058823529,67,0
144204583,c1nc(nc(=O)n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N,Inactive,0,,6,19.952484,202.2402165,7,4,6,143.72,244.0807695,-1.815,0,0.172413793,240,0
144204584,C(C(F)(F)F)(Cl)Br,Inactive,0,,0,6.412207,95.84579125,0,0,6,0,195.8902245,3.156,0,0.25,29,0
144204585,CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2,Inactive,0,,6,42.37621,337.6090066,3,0,15,46.15,338.2093241,3.659,0,0.240740741,644,0
144204586,c1nc2c([nH]1)c(=S)nc([nH]2)N,Inactive,0,,9,9.906035,122.3704547,3,3,1,115.47,167.0265662,0.601,0,0,95,0
144204587,C(=O)(N)N,Inactive,0,,0,4.010828,53.99973174,3,2,0,69.11,60.03236275,-1.686,0,0,9,0
144204588,c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)N=Nc3cc(c(cc3)O)C(=O)O,Inactive,0,,18,26.038898,327.5609585,8,3,8,149.69,398.0684905,3.947,0,0,742,0
144204589,CS(=O)(=O)OCCCCOS(=O)(=O)C,Inactive,0,,0,32.088898,202.0917748,6,0,9,103.5,246.0231802,-1.232,0,0.214285714,190,0
144204590,CC(C)O,Inactive,0,,0,8.745656,69.23463928,1,1,3,20.23,60.05751488,0.384,0,0.25,9,0
144204591,CC(C)CCCCCCc1ccc(cc1)O,Inactive,0,,6,26.236968,245.62062,0,1,10,20.23,220.1827154,6.439,0,0.225,296,0
144204592,CN(C)CCCCCCN(C)C,Inactive,0,,0,39.33621,302.5214759,2,0,15,6.48,372.0775732,4.122,0,0.276595745,156,0
144204593,Cc1ccccc1,Inactive,0,,6,8.745656,98.46251628,0,0,1,0,92.06260026,2.459,0,0.066666667,45,0
144204594,C(C(CO)O)O,Inactive,0,,0,8.745656,86.81509268,3,3,5,60.69,92.04734412,-1.88,0,0.214285714,29,0
144204596,CCCCCCCC(=O)O,Inactive,0,,0,18.449312,161.8683304,2,1,8,37.3,144.1150298,3.018,0,0.269230769,111,0
144204597,CCCCO,Inactive,0,,0,10.93207,86.5306239,1,1,4,20.23,74.07316494,0.851,0,0.266666667,24,0
144204599,CCCOC(=O)c1ccc(cc1)O,Inactive,0,,6,15.992484,174.0846916,2,1,6,46.53,180.0786442,2.333,0,0.12,172,0
144204600,CC(C(=O)O)O,Inactive,0,,0,7.517242,84.17863398,3,2,4,57.53,90.03169405,-0.591,0,0.166666667,24,0
144204601,CCOC(=O)c1ccccc1C(=O)OCC,Inactive,0,,6,21.052898,214.8304288,4,0,8,52.6,222.0892089,2.74,0,0.133333333,210,0
144204602,c1ccc2c(c1)cccc2CC(=O)O,Inactive,0,,10,11.89007,171.357058,2,1,3,37.3,186.0680796,2.715,0,0.041666667,161,0
144204603,COP(=O)(OC)OC=C(Cl)Cl,Inactive,0,,0,22.678449,160.5142343,4,0,8,54.57,219.9459007,1.207,0,0.111111111,94,0
144204604,OP(=O)(O)O,Inactive,0,,0,11.717621,63.54461891,4,3,3,87.57,97.97689521,-2.247,0,0,12,0
144204605,CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1,Active,84,2.8184,6,48.28428,405.5293503,0,0,18,9.23,413.229327,8.351,0,0.246153846,697,0
144204606,CC(C)(C)CC(C)(C)c1ccc(cc1)OCCO,Inactive,0,,6,30.339382,271.7068313,1,1,12,29.46,250.1932801,5.297,0,0.227272727,296,0
144204607,C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C,Inactive,0,,0,33.75421,302.6983265,2,1,3,37.3,290.2245802,4.498,0,0.352941176,349,0
144204608,C(Cl)(Cl)(Cl)Cl,Inconclusive,10,6.3096,0,1.68,86.69671441,0,0,4,0,151.8754107,2.864,0,0.2,12,0
144204609,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)CCC4=CC(=O)CC[C@]34C,Inactive,0,,0,31.567796,300.0618678,2,1,3,37.3,288.2089301,3.635,0,0.326530612,349,0
144204611,C(=O)(C(Cl)(Cl)Cl)O,Inactive,0,,0,3.311207,103.725626,2,1,5,37.3,161.9042123,1.03,0,0.125,29,0
144204612,CCCCCCCCCCCCCCCC[n+]1ccccc1,Inconclusive,10,14.1254,6,43.521866,379.4431389,0,0,16,3.88,383.2187623,11.269,0,0.262295082,647,0
144204614,CCCC(C)(COC(=O)N)COC(=O)N,Inconclusive,10,31.6228,0,24.105726,216.1018302,6,2,10,104.64,218.1266571,0.704,0,0.212121212,168,0
144204615,CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)[C@@H]5C[C@@H]5[C@]34C)Cl)C)OC(=O)C,Inactive,0,,0,36.913003,399.0674773,4,0,8,60.44,416.1754371,3.282,0,0.293103448,583,0
144204616,C1C=CCC2C1C(=O)N(C2=O)SC(Cl)(Cl)Cl,Inconclusive,10,31.6228,0,16.181656,224.3174678,3,0,5,62.68,298.9341325,2.268,0,0.208333333,183,0
144204618,CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,Inactive,0,,0,35.940624,329.5552593,2,1,16,37.3,280.2402303,7.865,0,0.25,521,0
144204620,c1cc(ccc1C(=O)O)N,Inactive,0,,6,7.950449,124.4032712,3,2,3,63.32,137.0476785,0.82,0,0,88,0
144204621,COc1c(ccc(c1)[C@@H]2[C@H](Oc3c(O2)cc(cc3)[C@@H]4[C@H](C(=O)c5c(cc(cc5O4)O)O)O)CO)O,Inactive,0,,18,32.672554,408.0114608,3,5,10,155.14,482.1212969,2.102,0,0.105263158,907,0
144204622,CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O,Inactive,0,,0,33.75421,326.9188006,2,1,15,37.3,278.2245802,7.538,0,0.22,521,0
144204623,CCCCCl,Inactive,0,,0,10.258863,92.95146497,0,0,4,0,92.03927797,2.325,0,0.285714286,24,0
144204625,CC(C)CCON=O,Inactive,0,,0,13.579277,120.9771367,0,0,6,38.66,117.0789786,2.71,0,0.263157895,65,0
144204627,c1cc(ccc1C(c2ccc(cc2)Cl)C(Cl)(Cl)Cl)Cl,Active,40,31.6228,12,11.938863,264.4239127,0,0,8,0,351.9146887,6.648,0,0.071428571,290,0
144204628,CCOP(=S)(OCC)Oc1nc(nc(c1)C)C(C)C,Inactive,0,,6,37.685347,271.6429174,4,0,12,95.37,304.1010502,3.635,0,0.2,266,0
144204629,CCOC(C)OCC,Inactive,0,,0,19.136898,129.9128199,2,0,7,18.46,118.0993797,1.273,0,0.272727273,61,0
144204630,C([C@H]([C@H]([C@@H]([C@@H](CBr)O)O)O)O)Br,Inactive,0,,0,15.698484,186.0605112,4,4,11,80.92,305.9102331,-0.272,0,0.25,114,0
144204632,COC(=O)c1ccccc1O,Inactive,0,,6,11.619656,139.4927223,2,1,4,46.53,152.0473441,1.981,0,0.052631579,99,0
144204633,C(=S)=S,Inactive,0,,0,2.28,57.59757404,0,0,0,64.18,75.944142,1.777,0,0,6,0
144204634,C(CC=O)CC=O,Inconclusive,10,14.1254,0,10.661656,107.3439178,2,0,4,34.14,100.0524295,0.476,0,0.2,54,0
144204635,CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccc(cc3)N(C)C,Active,42,10,12,38.73621,412.4799183,2,0,10,9.49,407.2128256,5.992,0,0.101694915,546,0
144204636,CCCCC,Inactive,0,,0,13.118484,95.03638183,0,0,4,0,72.09390038,3.185,0,0.294117647,24,0
144204637,CCCCCCCC/C=C\CCCCCCCC(=O)O,Inactive,0,,0,38.127038,332.191718,2,1,17,37.3,282.2558803,8.192,0,0.277777778,521,0
144204638,C[C@@H]1CC(=O)C=C([C@]12C(=O)c3c(O2)c(c(cc3OC)OC)Cl)OC,Inactive,0,,6,28.584519,306.752497,3,0,8,71.06,352.0713659,2.115,0,0.170731707,382,0
144204639,Cc1cc(=O)[nH]c(=S)[nH]1,Inactive,0,,6,9.977242,124.0633182,0,2,1,80.74,142.0200838,1.028,0,0.066666667,63,0
144204640,c1c(cc(c(c1O)O)O)C(=O)O,Inactive,0,,6,7.517242,139.7771911,2,4,5,97.99,170.0215233,1.009,0,0,110,0
144204641,c1ccc2c(c1)Nc3ccccc3S2,Active,62,7.0795,12,12.778863,170.9259302,1,1,0,37.33,199.0455703,3.786,0,0,180,0
144204642,CCCC(CCC)C(=O)O,Inconclusive,10,35.4813,0,18.449312,161.8683304,2,1,8,37.3,144.1150298,2.742,0,0.269230769,79,0
144204643,c1ccc(cc1)OCC(=O)O,Inactive,0,,6,11.619656,139.4927223,2,1,4,46.53,152.0473441,1.319,0,0.052631579,120,0
144204644,c1csc(n1)N,Inactive,0,,5,7.312828,72.41758095,2,1,1,67.15,100.0095191,-0.223,0,0,29,0
144204645,CO,Inactive,0,,0,4.372828,34.64267003,1,1,1,20.23,32.02621475,-0.499,0,0.166666667,2,0
144204646,c1ccc(c(c1)C(=O)O)N,Inactive,0,,6,7.950449,124.4032712,3,2,3,63.32,137.0476785,1.249,0,0,76,0
144204647,CC(=O)C,Inactive,0,,0,7.517242,66.59818058,1,0,2,17.07,58.04186481,0.185,0,0.2,9,0
144204648,C1C(O1)Cn2c(=O)n(c(=O)n(c2=O)CC3CO3)CC4CO4,Inactive,0,,6,30.960105,244.5047041,3,0,6,103.59,297.0960852,-0.141,0,0.25,315,0
144204649,c1c(cc(c(c1Br)O)Br)Br,Inactive,0,,6,7.149621,147.8076153,0,1,4,20.23,327.773401,4.01,0,0,76,0
144204650,c1c(c(c(c(c1Cl)Cl)Cc2c(c(cc(c2Cl)Cl)Cl)O)O)Cl,Inactive,0,,12,9.079242,279.9194493,0,2,10,40.46,403.8498955,6.697,0,0.037037037,286,0
144204651,c1c(c(cc(c1Cl)Cl)Cl)O,Inactive,0,,6,4.539621,135.5899617,0,1,4,20.23,195.9249478,3.482,0,0,80,0
144204652,C(=C(Cl)Cl)Cl,Inactive,0,,0,2.353207,86.14517256,0,0,3,0,129.9143831,2.642,0,0,19,0
144204653,CCCCCCc1c(cc(cc1)O)O,Inactive,0,,6,19.677726,202.5228928,0,2,8,40.46,194.1306798,4.176,0,0.1875,210,0
144204654,CCN(CC)C(=O)c1cc(ccc1)C,Inactive,0,,6,21.522519,202.0929676,2,0,6,20.31,191.1310142,2.852,0,0.161290323,153,0
144204655,c1cc(ccc1C(=O)O)S(=O)(=O)N(Cl)Cl,Inactive,0,,6,15.720035,190.9148842,5,1,6,83.06,268.931634,1.95,0,0,181,0
144204656,C(=O)C=O,Inactive,0,,0,4.102414,55.45596395,2,0,1,34.14,58.0054793,-0.526,0,0,14,0
144204657,c1ccc2c(c1)nc(s2)SSc3nc4ccccc4s3,Inactive,0,,18,18.225656,232.6123557,2,0,3,132.86,331.9570323,3.556,0,0,406,0
144204658,CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([C@H]3C[C@@H]2[C@@H]1C(=O)OC)[nH]c5c4ccc(c5)OC)OC(=O)c6cc(c(c(c6)OC)OC)OC,Active,85,2.8184,15,61.69628,549.8626316,6,1,16,117.78,608.2733809,3.631,0,0.202380952,1423,0
144204659,c1ccc(cc1)N=[N+](c2ccccc2)[O-],Inactive,0,,12,12.55007,181.923893,1,0,3,38.43,198.0793129,2.843,0,0,223,0
144204660,C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(c4c1cccc4O)O)O)O)C(=O)N)N(C)C)O)O,Inactive,0,12.5893,6,31.944175,432.5237033,10,7,11,201.85,496.1248581,-0.259,0,0.152542373,595,0
144204661,CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC,Inactive,0,,0,63.28235,520.3800277,6,0,29,78.9,470.3607393,9.634,0,0.289156627,940,0
144204662,CCCCCC(=O)N,Inactive,0,,0,14.509691,129.4828947,2,1,5,43.09,115.099714,1.152,0,0.238095238,65,0
144204663,c1cc(c(cc1Cl)Cc2c(ccc(c2)Cl)O)O,Inactive,0,,12,11.77207,219.0751782,0,2,6,40.46,268.0057849,4.209,0,0.037037037,230,0
144204664,CC(=O)Nc1ccccc1,Inactive,0,,6,11.456863,132.9090291,2,1,2,29.1,135.0684139,1.276,0,0.052631579,92,0
144204665,c1coc(c1)C=O,Inactive,0,,5,7.246828,81.45100043,1,0,1,30.21,96.02112937,0.418,0,0,44,0
144204666,C1c2c(c(ccc2)O)C(=O)c3c1cccc3O,Inactive,0,,12,11.89007,199.7463366,1,2,2,57.53,226.0629942,2.708,0,0.037037037,215,0
144204667,Cc1c(ccc(c1)O)Cl,Inactive,0,,6,8.072449,122.4638107,0,1,3,20.23,142.0185425,2.464,0,0.0625,67,0
144204669,C(CCC(=O)O)CC(=O)O,Inactive,0,,0,12.84807,142.2203559,4,2,7,74.6,146.0579088,0.006,0,0.2,100,0
144204670,c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],Inactive,0,,6,6.884828,133.0480415,0,0,4,86.28,168.0171066,1.806,0,0,112,0
144204671,C1[C@@H]2[C@@H]3[C@H]([C@H]1[C@H]4[C@@H]2O4)[C@@]5(C(=C([C@]3(C5(Cl)Cl)Cl)Cl)Cl)Cl,Inconclusive,10,14.1254,0,13.181656,251.7461553,1,0,6,12.53,377.870631,3.005,0,0.37037037,228,0
144204672,c1c([nH]c(=O)[nH]c1=O)C(=O)O,Inactive,0,,6,8.566828,129.2885155,2,3,2,103.02,156.0171066,-0.475,0,0,91,0
144204673,c1cc2c(c(c1)O)C(=O)c3c(C2=O)cccc3O,Inactive,0,,12,10.661656,205.9001046,2,2,2,74.6,240.0422587,2.296,0,0,224,0
144204674,CC[n+]1c2cc(ccc2c3ccc(cc3c1-c4ccccc4)N)N,Inactive,0,,20,22.52414,313.2120723,2,2,5,55.92,393.0840597,6.53,0,0.044444444,378,0
144204675,C(I)(I)I,Inactive,0,,0,11.863207,101.6828483,0,0,3,0,393.721244,3.688,0,0.2,9,0
144204676,COc1ccc(cc1)O,Inactive,0,,6,10.661656,116.0429697,0,1,3,29.46,124.0524295,1.531,0,0.058823529,77,0
144204677,c1ccc(cc1)C(C(=O)c2ccccc2)O,Inactive,0,,12,14.076484,203.3125686,2,1,4,37.3,212.0837296,2.437,0,0.035714286,234,0
144204678,c1ccc(cc1)[N+](=O)[O-],Inactive,0,,6,6.722035,107.1072866,0,0,2,43.14,123.0320284,1.914,0,0,69,0
144204679,C=CCNC(=S)N,Inactive,0,,0,9.885656,112.9700243,2,2,4,70.14,116.0408193,0.277,0,0.066666667,47,0
144204680,c1ccc(c(c1)C(=O)N)O,Inactive,0,,6,7.950449,124.4032712,2,2,2,63.32,137.0476785,1.361,0,0,76,0
144204681,CC(=O)Nc1cc(ccc1)O,Inactive,0,,6,11.456863,141.6992558,2,2,3,49.33,151.0633285,0.87,0,0.05,103,0
144204682,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(C/C(=C/O)/C(=O)C4)C,Inactive,0,,0,35.940624,343.4440637,3,2,5,57.53,332.2351449,5.119,0,0.321428571,408,0
144204683,C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CCC(C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C,Inactive,0,,0,93.280111,815.8813406,16,9,22,240.69,867.4980206,2.664,0,0.320895522,2370,0
144204684,C(C(=O)O)(Cl)Cl,Inactive,0,,0,3.984414,88.51455819,2,1,4,37.3,127.9431847,0.571,0,0.125,24,0
144204685,COc1c(ccc(c1)CC=C)O,Inactive,0,,6,15.034484,165.2944649,0,1,5,29.46,164.0837296,2.556,0,0.083333333,128,0
144204686,Cc1ccc(cc1)-c2cc(nn2-c3ccc(cc3)S(=O)(=O)N)C(F)(F)F,Inconclusive,10,31.6228,17,26.709898,299.0095863,4,1,9,86.36,381.0758823,3.892,0,0.05,503,0
144204687,Cc1ncc[nH]1,Inactive,0,,5,8.539242,71.20454152,1,1,1,28.68,82.05309819,0.198,0,0.083333333,29,0
144204688,CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)N)NC(=O)c4nc5ccccc5cc4)O,Inconclusive,10,31.6228,16,73.961178,720.3479188,14,6,19,229.5,766.3723837,2.997,0,0.185185185,1578,0
144204689,CC=Cc1cc(c(cc1)O)OC,Inactive,0,,6,15.034484,165.2944649,0,1,5,29.46,164.0837296,2.724,0,0.083333333,128,0
144204690,CC=Cc1ccc(cc1)OC,Inactive,0,,6,15.034484,156.5042382,0,0,4,9.23,148.088815,3.398,0,0.086956522,125,0
144204691,c1cc(cc(c1)O)O,Inactive,0,,6,6.559242,98.74698505,0,2,2,40.46,110.0367794,1.21,0,0,54,0
144204692,c1ccc2c(c1)ccc(=O)o2,Inactive,0,,10,9.433242,133.0055628,0,0,0,30.21,146.0367794,2.65,0,0,108,0
144204693,C1C(=O)NC(=O)N1N=Cc2ccc(o2)[N+](=O)[O-],Inconclusive,10,35.4813,5,14.287242,183.4308404,5,1,4,118.05,238.0338193,-0.093,0,0.043478261,280,0
144204694,c1cc(c(c(c1)O)O)O,Inactive,0,,6,6.559242,107.5372118,0,3,3,60.69,126.0316941,1.394,0,0,63,0
144204695,c1ccc(cc1)/C=C/C=O,Inactive,0,,6,9.703656,136.5717948,1,0,2,17.07,132.0575149,1.99,0,0,107,0
144204697,c1ccc(cc1)Cc2c(ccc(c2)Cl)O,Inactive,0,,12,12.445277,195.0738837,0,1,4,20.23,218.0498427,3.993,0,0.038461538,202,0
144204698,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCc4c3ccc(c4)O,Inactive,0,,6,26.236968,298.5484763,1,2,3,40.46,296.17763,4.253,0,0.260869565,399,0
144204699,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCc4c3ccc(c4)O,Inactive,0,,6,26.236968,269.2294245,1,2,3,40.46,272.17763,4.232,0,0.272727273,336,0
144204700,CON=C(c1ccco1)C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O,Inconclusive,10,22.3872,5,31.331312,349.0490455,9,3,10,199.06,424.0688845,-0.803,0,0.111111111,654,0
144204701,CN(C)C(=S)SSC(=S)N(C)C,Inactive,0,,0,21.638484,203.0890657,2,0,9,121.26,239.9883324,1.548,0,0.166666667,122,0
144204703,CCCC(C(CC)CO)O,Inactive,0,,0,19.677726,164.5047891,2,2,9,40.46,146.1306798,1.403,0,0.285714286,81,0
144204705,CCCCCCCCCCCCCCCCCC(=O)O,Inactive,0,,0,40.313452,334.8281767,2,1,18,37.3,284.2715304,8.708,0,0.303571429,521,0
144204706,CC(=O)OCC(COC(=O)C)OC(=O)C,Inactive,0,,0,23.926898,209.0523044,6,0,11,78.9,218.0790382,0.34,0,0.206896552,172,0
144204707,CCOc1ccccc1C(=O)N,Inactive,0,,6,14.239277,158.9952404,2,1,4,52.32,165.0789786,1.247,0,0.086956522,112,0
144204708,Cc1c(ccc(c1)OP(=S)(OC)OC)SC,Inconclusive,10,14.1254,6,30.766105,233.5664518,2,0,9,94.89,278.020023,4.146,0,0.129032258,216,0
144204709,c1nc2c([nH]1)c(=S)nc[nH]2,Inactive,0,,9,9.472828,111.3736945,2,2,0,89.45,152.0156671,0.69,0,0,79,0
144204710,CCC(C)(C)c1ccc(cc1)O,Inconclusive,10,14.1254,6,17.491312,176.4366815,0,1,6,20.23,164.1201151,4.002,0,0.178571429,124,0
144204711,C=O,Inactive,0,,0,3.144414,32.00621133,1,0,0,17.07,30.01056468,0.021,0,0,2,0
144204712,CC1(C2CCC(O1)(CC2)C)C,Inactive,0,,0,21.593726,165.5936143,1,0,3,9.23,154.1357652,2.595,0,0.344827586,82,0
144204714,Cc1c2c(cc(c1C(=O)O)O)C(=O)c3c(C2=O)c(c(c(c3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O,Inactive,0,,12,26.65414,408.3871045,9,9,13,242.51,492.0903907,0.326,0,0.127272727,754,0
144204715,C/C=C/C=C/C(=O)O,Inactive,0,,0,9.703656,122.0034438,2,1,4,37.3,112.0524295,1.43,0,0.0625,65,0
144204716,C=CCN=C=S,Inactive,0,,0,7.926035,99.33680537,1,0,2,44.45,99.01427016,1.721,0,0.090909091,38,0
144204717,CCOC(=O)C,Inactive,0,,0,11.619656,92.6843919,2,0,4,26.3,88.0524295,0.664,0,0.214285714,31,0
144204718,C1C(O1)CCl,Inactive,0,,0,7.802035,72.08924835,1,0,2,12.53,92.00289246,0.612,0,0.3,25,0
144204719,c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])F,Inactive,0,,6,6.994621,139.1156003,0,0,5,86.28,186.0076848,1.967,0,0,123,0
144204720,CC(C)Nc1ccc(cc1)Nc2ccccc2,Inconclusive,21,12.5893,12,20.997726,227.6580789,2,2,6,24.06,226.1469986,3.763,0,0.085714286,300,0
144204721,CN(CCCl)CCCl,Inactive,0,,0,16.358484,160.2228041,1,0,7,3.24,191.0035324,2.105,0,0.238095238,61,0
144204722,CN(C)N=Nc1c([nH]cn1)C(=O)N,Inactive,0,,5,15.19007,153.3008609,6,2,5,99.73,182.0916089,-1.507,0,0.086956522,143,0
144204723,c1ccc(cc1)CO,Inactive,0,,6,8.745656,107.252743,1,1,2,20.23,108.0575149,1.211,0,0.0625,60,0
144204724,C=C1C(C2(C(C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)(CCl)CCl,Active,40,28.1838,0,12.105656,275.855471,0,0,10,0,407.8134217,4.521,0,0.307692308,166,0
144204725,CC1CC(CC(C1)(C)C)OC(=O)c2ccccc2O,Inconclusive,21,10,6,26.924554,265.5041406,2,1,7,46.53,262.1568946,5.431,0,0.219512195,289,0
144204726,CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,Inactive,0,,0,36.690933,285.8300493,6,0,15,138.26,330.036067,2.007,0,0.210526316,251,0
144204727,C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)OC(=O)C=Cc2cc(c(cc2)O)O)OC(=O)C=Cc3cc(c(cc3)O)O)O)O,Inactive,0,,12,32.942968,458.5683729,8,7,16,211.28,516.1267762,2.016,0,0.098360656,1151,0
144204728,[N+](=O)([O-])[O-],Inactive,0,,0,2.626828,62.84065922,0,1,2,66.2,80.02219199,-0.019,0,0,9,0
144204730,CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)c4ccccc4,Inactive,0,,6,32.921796,357.7543286,8,4,7,62.3,437.1049143,0.235,0,0.185185185,435,0
144204734,C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)Cc4ccccc4)NC(=O)[C@H]5CN([C@@H]6Cc7c[nH]c8cccc(c78)C6=C5)C,Inconclusive,10,17.7828,30,109.099732,1160.621181,24,10,21,351.48,1312.544076,2.438,0,0.174418605,1319,0
144204736,c1ccc(cc1)CCN=C(N)N=C(N)N,Inactive,0,,6,18.571312,223.8288803,5,3,7,102.78,241.1094232,0.617,0,0.0625,235,0
144204738,c1ccc2c(c1)c(c3ccccc3n2)N,Inconclusive,10,25.1189,14,13.375691,208.2874041,3,2,1,38.91,248.0716407,2.708,0,0,189,0
144204741,COP(=O)(C(c1ccc(cc1)Cl)OP(=O)(OC)OC)OC,Inactive,0,,6,45.460519,284.0436163,7,0,13,99.91,358.0138038,0.898,0,0.131578947,288,0
144204742,CCC(CC)(CC(=O)Nc1cccc(c1)/C=C/c2nc(cs2)C3CCC3)C(=O)O,Inactive,0,,11,36.785796,393.276284,5,2,12,107.53,412.1820638,4.02,0,0.175438596,772,0
144204743,CN1c2ncnc3c2c(cn3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)C(=N1)N,Inactive,0,,9,25.347312,250.1375986,9,4,7,142.25,320.123303,-0.102,0,0.153846154,393,0
144204744,C1CN(CC=C1c2ccccc2)CCCCc3c[nH]c4c3cc(cc4)C(=O)O,Inactive,0,,15,32.021382,357.3801004,3,2,8,56.33,374.1994281,4.483,0,0.12962963,827,0
144204745,C1CN(CCC1Cc2ccc(cc2)F)CC(c3ccc(cc3)Cl)O,Active,97,0.0178,12,28.746761,320.8536364,2,1,8,23.47,347.1452203,4.767,0,0.170212766,622,0
144204746,CN(CCCN1CCc2cc(c(cc2CC1=O)OC)OC)CCc3cc(c(cc3)OC)OC,Active,43,7.9433,12,53.450659,470.6396524,3,0,16,60.47,492.2391,3.21,0,0.183098592,1034,0
144204747,CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O)O,Inactive,0,,0,36.898624,375.5249912,5,3,16,94.83,352.2249741,2.79,0,0.245614035,612,0
144204748,CN1CCc2cc(c(cc2[C@@H]3[C@@H]1CCc4ccccc34)O)Cl,Inconclusive,10,14.1254,12,24.26414,285.1336343,1,1,3,23.47,313.1233419,3.724,0,0.166666667,340,0
144204749,COc1c(cc(cc1)S(=O)(=O)N2[C@@H]([C@@](c3c2ccc(c3)Cl)(c4ccccc4Cl)O)C(=O)N5CCC[C@@H]5C(=O)N)OC,Inactive,0,,18,45.880589,512.8137161,8,2,12,147.85,619.0946766,3.958,0,0.117647059,906,0
144204751,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCc4c3ccc(c4)OC,Inactive,0,,6,30.339382,315.8444609,1,1,4,29.46,310.1932801,4.574,0,0.265306122,449,0
144204753,c1cc(cnc1)C(=O)N,Inactive,0,,6,8.177242,109.3138201,3,1,1,55.98,122.0480128,-0.343,0,0,69,0
144204754,c1cn(c(=O)nc1N)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O,Inactive,0,,6,19.725691,208.539441,6,4,6,130.83,243.0855205,-0.985,0,0.166666667,240,0
144204755,c1cc(ccc1N)[As](=O)(O)O,Inactive,0,,6,19.243656,140.4540496,4,3,4,83.55,216.9720146,0.929,0,0,99,0
144204757,CCN(CC)CCNC(=O)c1ccc(cc1)NC(=O)C,Inactive,0,,6,31.872968,305.8957364,5,2,10,61.44,313.1557047,1.892,0,0.155555556,393,0
144204758,C1CN=C(N1)Nc2c(cc(cc2Cl)N)Cl,Active,64,0.7079,6,15.265277,216.238271,4,3,5,62.44,280.0049294,2.377,0,0.074074074,195,0
144204759,CCNC(=O)N1CCN(CC1)CCCC(c2ccc(cc2)F)c3ccc(cc3)F,Active,95,0.0562,12,41.20021,406.7226696,4,1,10,35.58,437.2045467,4.677,0,0.166666667,771,0
144204760,C(=C/C(=O)O)\C(=O)O,Inactive,0,,0,19.407312,259.3219591,8,4,8,174.22,256.117155,-2.246,0,0.117647059,56,0
144204761,C1CN(CCN1CCCN2c3ccccc3C=Cc4ccccc42)CCO,Inconclusive,10,28.1838,12,40.669417,405.9986197,4,1,7,29.95,435.184418,4.276,0,0.15,673,0
144204763,COc1c(ccc(c1)NS(=O)(=O)C)Nc2c3ccccc3nc4ccccc42,Active,45,3.9811,20,33.31614,354.0192253,5,2,7,88.7,429.0913902,4.359,0,0.040816327,587,0
144204764,C1[C@@H]([C@H](O[C@H]1n2cc(c(=O)[nH]c2=O)/C=C/Br)CO)O,Inactive,0,,6,21.973691,248.7818103,3,3,6,104.55,332.0007836,0.58,0,0.15625,295,0
144204765,CCN1CCc2c(CC1)oc(n2)N,Inactive,0,,5,23.980519,212.6500458,3,1,3,55.29,253.0748675,1.12,0,0.1875,159,0
144204766,CC(C)(C)[C@@]1(CCN2C[C@H]3c4ccccc4CCc5c3c(ccc5)[C@@H]2C1)O,Active,64,2.8184,12,37.382624,385.109542,2,1,5,23.47,397.2172423,5.349,0,0.216666667,503,0
144204767,C1CN=C(N1)c2cc3ccccc3cc2,Inconclusive,10,35.4813,10,19.200898,253.7460683,6,3,4,98.99,286.0953569,2.265,0,0.057142857,210,0
144204770,CN1[C@@H](CCC1=O)c2cnccc2,Inactive,0,,6,17.376484,166.1412999,3,0,2,33.2,176.094963,0.391,0,0.16,150,0
144204771,CCc1cc(ccc1)N(C)C(=Nc2cccc3ccccc32)N,Active,83,8.9125,16,27.110554,317.7364539,3,1,7,41.62,339.1502254,5.877,0,0.065217391,463,0
144204773,C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O)C,Inactive,0,,0,31.567796,300.0618678,2,1,3,37.3,288.2089301,3.035,0,0.326530612,349,0
144204776,CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC,Inactive,0,,0,83.106006,559.1134174,6,0,33,86.86,523.4001752,7.426,0,0.290322581,1464,0
144204777,CCn1c2ncc(c(c2cn1)NN=C(C)C)C(=O)OCC,Inactive,0,,9,29.11814,284.7003548,6,1,10,81.4,325.1305526,3.938,0,0.142857143,321,0
144204779,C[C@@]12CCN([C@@H]1N(c3c2cc(cc3)OC(=O)NC)C)C,Inactive,0,,6,30.451347,260.0517512,4,1,6,44.81,275.1633769,1.868,0,0.195121951,330,0
144204780,CCc1cc(c(c(c1O)C(=O)NC[C@@H]2CCCN2CC)OC)Cl,Active,85,2.8184,6,34.777382,343.7722399,3,2,11,61.8,376.1320481,4.437,0,0.2,412,0
144204781,C1CN(CCC12CNC(=O)O2)CCc3ccccc3,Inactive,0,,6,28.891347,272.8225175,4,1,3,41.57,296.1291556,2.441,0,0.195121951,386,0
144204782,C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cc(c(=O)[nH]c2=O)F)O)O,Inactive,0,,6,19.700277,203.6102396,3,3,5,104.55,246.0651997,-0.557,0,0.178571429,219,0
144204783,CCOC(=O)Nc1c(nc(cc1)NCc2ccc(cc2)F)N,Active,41,14.1254,12,30.930347,375.6550808,10,5,13,163.87,420.1445126,2.358,0,0.058823529,509,0
144204784,CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O,Inactive,0,,0,34.71221,340.807605,3,1,5,54.37,330.2194948,3.035,0,0.314814815,435,0
144204786,CC(C)[N+]1(C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3)C,Inactive,0,,6,38.580624,378.5151437,4,2,10,46.53,429.1514706,2.903,0,0.224137931,483,0
144204788,c1cc(cc(c1)I)CN=C(N)N,Inactive,0,,12,37.706554,405.0046386,10,6,12,211.78,647.9512702,1.412,0,0.039215686,133,0
144204792,Cc1c[nH]nc1,Inactive,0,,5,8.732449,94.97206799,1,1,1,28.68,118.0297759,1.485,0,0.071428571,29,0
144204793,c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)N,Inactive,0,,5,19.725691,206.4296677,7,5,7,151.06,259.0804351,-0.963,0,0.161290323,256,0
144204794,CN(CCCOc1c(cc(cc1)Cl)Cl)CC#C,Active,42,12.5893,6,22.647312,270.9421556,1,0,9,12.47,307.0297472,4.172,0,0.147058824,311,0
144204795,CC(C)[C@H]1c2c(CC[C@@]1(CCN(C)CCCc3nc4ccccc4[nH]3)OC(=O)COC)cc(cc2)F,Active,87,1.4125,15,54.52128,519.886081,5,1,17,67.45,567.2430757,6.123,0,0.192307692,1040,0
144204798,CC[N+](CC)(CC)CCOc1ccc(cc1)/C=C/c2ccccc2,Active,42,14.1254,12,37.35221,377.7202394,0,0,12,9.23,451.1372126,6.552,0,0.145454545,581,0
144204802,CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(ccc(c4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)N(C)C,Inactive,0,,6,37.203796,443.2359947,9,5,11,164.63,493.1615779,1.634,0,0.161290323,636,0
144204807,C1CN=C(N1)Cc2cc3ccccc3cc2,Inactive,0,,10,18.798105,221.773162,2,1,2,24.39,246.0923762,3.277,0,0.09375,251,0
144204808,CN(C)CCN(Cc1cccs1)c2ccccn2,Active,85,3.1623,11,29.84414,266.2718637,3,0,8,47.61,297.1066463,2.844,0,0.128205128,242,0
144204809,CNC(=O)OCC[N+](C)(C)C,Inconclusive,10,35.4813,0,24.758519,190.3333927,3,1,8,38.33,196.0978555,0.055,0,0.206896552,111,0
144204810,CN1CC(c2c(C1)c(ccc2)N)c3ccccc3,Inactive,0,,12,27.286554,337.5895327,6,3,7,103.86,354.1579572,1.876,0,0.083333333,248,0
144204811,CN1CCN(CC1)C2Cc3ccccc3Sc4c2cc(cc4)Cl,Active,87,1.122,12,35.906175,410.8411197,6,2,7,106.38,460.122356,3.766,0,0.125,395,0
144204812,CCCC(c1ccccc1)(c2ccccc2)C(=O)OCCN(CC)CC,Active,43,11.2202,12,40.256624,393.7407169,3,0,14,29.54,389.2121569,6.496,0,0.169491525,472,0
144204813,C[C@@]12[C@H]3[C@H]4[C@H]([C@@H]([C@@]1(C[C@@H]5[C@]2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O,Inactive,0,,0,27.341726,262.4726041,7,2,6,105.59,310.1052529,-0.988,0,0.325,282,0
144204815,C[C@@H]1C(=O)NC2=Nc3c(CN12)c(ccc3)Cl,Inactive,0,,6,16.27007,194.6521951,4,1,2,44.7,235.0512396,2.121,0,0.115384615,203,0
144204816,CCCN1CCC[C@H](C1)c2cc(ccc2)O,Inactive,0,,6,26.450554,250.7324633,1,1,5,23.47,255.138992,3.194,0,0.205128205,233,0
144204817,CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc3ccccc13)C(C)C,Inactive,0,,12,40.22621,394.2470361,2,0,12,35.53,447.1409059,5.174,0,0.172413793,520,0
144204818,C[n+]1cccc(c1)OC(=O)N(C)C,Inactive,0,,6,21.045691,197.8320783,2,0,5,33.42,260.0160398,2.828,0,0.111111111,144,0
144204820,C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C,Inactive,0,,0,43.82421,350.1168062,4,0,17,52.6,360.1582628,0.28,0,0.230769231,388,0
144204823,Cc1cc(c([nH]1)C=C2c3ccccc3NC2=O)C,Active,41,25.1189,11,17.582898,221.4553882,2,2,3,44.89,238.1106131,2.328,0,0.0625,277,0
144204826,C1CCC(CC1)C(CCN2CCCCC2)(c3ccccc3)O,Inconclusive,10,31.6228,6,37.382624,342.1519124,2,1,6,23.47,337.2172423,5.033,0,0.254545455,380,0
144204827,CN1CCc2cc(c(cc2[C@H](C1)c3ccccc3)OC)OC,Inactive,0,,12,37.244589,396.0611798,5,2,10,96.3,413.1838376,2.413,0,0.122807018,355,0
144204828,CN(C)CCCN1c2ccccc2Sc3c1cc(cc3)C(F)(F)F,Active,84,5.6234,12,32.13314,327.6688012,2,0,10,31.78,388.098782,5.738,0,0.133333333,400,0
144204830,Cn1ccc2cc3c(CCN3C(=O)Nc4cnccc4)cc21,Inactive,0,3.5481,15,25.902519,275.9154869,4,1,2,50.16,328.1090888,2.187,0,0.075,451,0
144204833,CC[N+](CC)(CC)CC,Inactive,0,,0,24.50414,181.6886224,0,0,8,0,165.1284273,2.076,0,0.266666667,48,0
144204834,C1CSC2=N[C@H](CN21)c3ccccc3,Inactive,0,,6,20.211691,204.5671496,2,0,1,40.9,240.0487971,2.981,0,0.142857143,195,0
144204835,CCN(CC)C(=O)N[C@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C1)C,Inactive,0,,9,36.847796,322.8452904,4,2,6,51.37,340.2263115,2.351,0,0.20754717,487,0
144204836,C1CN(CCC1(c2cc(ccc2)C(F)(F)F)O)CCCC(=O)c3ccc(cc3)F,Active,94,0.0631,12,34.406968,388.3585089,3,1,12,40.54,445.1431696,4.835,0,0.166666667,818,0
144204837,C1CCN(CC1)Cc2cc(ccc2)OCCCNc3nc4ccccc4s3,Active,42,12.5893,15,50.250245,558.760462,11,5,16,214.83,613.2094007,3.445,0,0.115384615,805,0
144204838,Cn1c(cc(=O)n(c1=O)C)NCCCN2CCN(CC2)c3ccccc3OC,Inactive,0,,12,45.62821,395.8100305,3,1,10,71.74,423.2037175,4.168,0,0.169491525,760,0
144204839,Cc1c(cc(c(=O)[nH]1)C#N)-c2cn3ccnc3cc2,Inactive,0,,15,18.023277,244.6475331,2,1,2,73.95,286.0621387,3.357,0,0.032258065,295,0
144204840,CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)c3c[nH]c4ccccc43,Inconclusive,10,25.1189,9,34.247761,308.8832878,3,1,5,45.33,426.080426,5.012,0,0.195652174,411,0
144204841,CN(C)C/C=C(/c1ccc(cc1)Br)\c2cnccc2,Active,86,3.9811,12,26.471347,326.4829621,3,1,7,16.13,406.0214308,4.336,0,0.069767442,279,0
144204842,CCOP(=S)(OCC)Oc1cc2c(cc1)c(c(c(=O)o2)Cl)C,Inactive,0,,10,32.873312,299.4035113,2,0,10,99.8,362.0144589,5.5,0,0.131578947,385,0
144204843,CCNc1nc(nc(n1)Cl)NCC,Inactive,0,,6,18.818484,168.6573851,5,2,7,62.73,201.0781231,1.204,0,0.16,151,0
144204844,CN(C)C(=O)Nc1cc(c(cc1)Cl)Cl,Inactive,0,,6,15.37007,191.6239095,3,1,5,32.34,232.0170183,2.302,0,0.083333333,170,0
144204845,c1cc(ccc1Cl)Cl,Inactive,0,,6,5.212828,111.5886672,0,0,2,0,145.9690055,3.266,0,0,58,0
144204847,CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\C)C,Inactive,0,28.1838,0,98.828904,859.5129314,14,3,21,170.06,872.492207,2.278,0,0.276119403,2323,0
144204848,c1cc(c(cc1[N+](=O)[O-])Cl)C(=O)N,Inactive,0,,6,7.440035,156.7648672,2,1,4,86.23,199.9988697,1.423,0,0,135,0
144204849,CC(=CC1C(C1(C)C)C(=O)OCc2cc(ccc2)Oc3ccccc3)C,Inactive,0,,12,33.213382,352.7737395,2,0,11,35.53,350.1881947,6.045,0,0.153846154,644,0
144204850,C1CN(/C(=N/[N+](=O)[O-])/N1)Cc2cnc(cc2)Cl,Inactive,0,,6,16.56807,203.2004316,4,1,5,83.66,255.0523022,3.404,0,0.111111111,273,0
144204851,Cc1cc(c(cc1)N=CN(C)C=Nc2c(cc(cc2)C)C)C,Inconclusive,10,19.9526,12,29.763761,302.5658602,3,0,9,27.96,293.1891977,4.575,0,0.111111111,493,0
144204852,c1c(cc(c(c1Cl)-n2c(c(c(n2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F,Inactive,0,,11,18.788828,289.2539261,4,1,13,103.91,435.9387064,3.747,0,0.066666667,455,0
144204853,CC(=O)NO,Inactive,0,,0,5.764035,69.08918286,1,2,2,49.33,75.0320284,-0.728,0,0.1,19,0
144204856,CN1[C@@H]2CC[C@H]1CC(C2)OC(c3ccccc3)c4ccccc4,Active,84,4.4668,12,31.226175,304.5145357,2,0,5,12.47,307.1936144,4.281,0,0.1875,413,0
144204858,Cc1cc(cc(c1Cl)C)O,Inactive,0,,6,10.258863,139.7597954,0,1,4,20.23,156.0341926,2.69,0,0.105263158,76,0
144204859,c1cc(ccc1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-],Inactive,0,,6,16.832484,258.7403268,4,3,11,112.7,322.0123268,0.685,0,0.125,333,0
144204861,c1ccc2c(c1)c3ccccc3s2,Inactive,0,25.1189,13,11.025656,149.02917,0,0,0,28.24,184.0346713,4.135,0,0,144,0
144204864,CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O,Inactive,0,,0,88.636869,731.4353037,14,5,25,193.91,733.4612412,1.141,0,0.296610169,1197,0
144204865,CCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCc4c3ccc(c4)O)C,Inactive,0,,6,37.856624,361.8631156,2,1,8,46.53,356.2351449,6.363,0,0.275862069,619,0
144204866,CC1CC(CC(N1C)(C)C)OC(=O)C(c2ccccc2)O,Inactive,0,,6,33.697382,317.5644119,4,1,9,49.77,327.1601214,3.024,0,0.208333333,375,0
144204869,CC(c1ccc(cc1)N2Cc3ccccc3C2=O)C(=O)O,Inactive,0,,12,20.294105,259.9945919,4,1,5,57.61,281.1051933,2.464,0,0.083333333,391,0
144204870,C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)O[N+](=O)[O-])O[N+](=O)[O-],Inactive,0,,0,16.281656,174.6618657,2,0,6,123.2,236.0280652,0.044,0,0.25,222,0
144204871,C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O,Inactive,0,,0,29.798554,288.0878505,11,8,13,189.53,342.1162115,-3.706,0,0.266666667,371,0
144204872,C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C,Inactive,0,,0,41.959038,398.8493269,4,0,8,60.44,386.2457096,4.279,0,0.306451613,544,0
144204874,c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)N,Inactive,0,,6,8.276035,167.4945543,2,1,5,129.37,211.0229203,0.693,0,0,147,0
144204875,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34,Inactive,0,,0,29.381382,312.084935,2,1,2,37.3,298.1932801,3.244,0,0.3125,399,0
144204876,Cc1ccccc1C(c2ccccc2)OCCN(C)C,Active,41,15.8489,12,40.659417,443.2940765,9,4,18,144.6,461.204967,1.348,0,0.140625,300,0
144204878,c1ccc(cc1)CC(=O)NC(=O)N,Inactive,0,,6,12.84807,167.3555419,4,2,2,72.19,178.0742276,0.811,0,0.043478261,161,0
144204880,C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O,Inactive,0,,0,32.525796,355.7515997,5,3,7,94.83,360.193674,1.021,0,0.277777778,496,0
144204881,CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)O,Inactive,0,,0,37.58621,396.497337,6,2,9,100.9,402.2042387,1.332,0,0.271186441,639,0
144204882,C[C@H]1/C=C/C=C(\C(=O)Nc2c(c3c(c4c(c(c3O)C)O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)c(c2/C=N/N5CCN(CC5)C)O)O)/C,Inactive,0,,10,78.564006,786.5337609,12,6,20,220.15,822.4051233,3.996,0,0.196581197,1949,0
144204883,c1ccc(c(c1)CO)O,Inactive,0,,6,8.745656,116.0429697,1,2,3,40.46,124.0524295,1.234,0,0.058823529,67,0
144204885,C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)O)CCC4=CC(=O)C=C[C@@]43C)F)O,Inactive,0,,0,32.635589,370.6093853,6,4,9,115.06,394.1791668,0.669,0,0.272727273,530,0
144204889,CC(=O)Nc1c(ccc(c1)[As](=O)(O)O)O,Inactive,0,,6,23.70807,189.9900136,5,4,6,106.86,274.9774939,1.023,0,0.04,165,0
144204890,C[n+]1c2cc(ccc2cc3c1cc(cc3)N)N,Inconclusive,10,25.1189,28,27.990175,397.403416,5,4,5,120.85,468.1829225,5.845,0,0.016949153,235,0
144204891,c1cc2c(c(c(cc2Br)Br)O)nc1,Inactive,0,25.1189,10,9.366035,162.8793343,1,1,3,33.12,300.873788,3.315,0,0,126,0
144204892,C[N+](C)(C)CC(CC(=O)[O-])O,Inactive,0,,0,22.467312,188.1268592,3,1,9,60.36,197.0818711,-1.229,0,0.214285714,94,0
144204893,CCC(=O)c1c(cc(cc1O)O)O,Inactive,0,,6,11.89007,165.5789336,1,3,6,77.76,182.0579088,1.792,0,0.086956522,131,0
144204894,CC(C)NNC(=O)c1ccncc1,Inactive,0,,6,25.152105,234.4249237,8,4,7,137,277.0732416,-0.33,0,0.090909091,159,0
144204895,CC[C@@]12CCCN3[C@@H]1c4c(CC3)c5ccccc5n4[C@](C2)(C(=O)OC)O,Active,88,0.3981,9,35.257382,323.3717494,4,1,6,54.7,354.1943427,3.69,0,0.230769231,390,0
144204897,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O,Inactive,0,,0,19.932105,195.6695387,7,5,7,119.25,221.0899372,-1.488,0,0.233333333,169,0
144204898,c1ccc2c(c1)C(=O)OC23C4C=C(C(=O)C=C4Oc5cc(c(cc35)CN(CC(=O)O)CC(=O)O)O)CN(CC(=O)O)CC(=O)O,Active,92,0.8913,12,41.963382,543.2097497,13,5,17,228.51,622.1434889,-0.444,0,0.112676056,1162,0
144204899,CC(=O)NCc1c(c(c(c(c1I)C(=O)O)I)NC(=O)C)I,Inactive,0,,6,26.989277,310.0178955,6,3,10,95.5,627.7853008,3.493,0,0.09375,287,0
144204900,C=CCSCC1Nc2cc(c(cc2S(=O)(=O)N1)S(=O)(=O)N)Cl,Inactive,0,,6,31.616898,291.5428648,7,3,7,160.42,382.9834966,0.948,0,0.083333333,403,0
144204901,c1nc2c([nH]1)c(ncn2)N,Inactive,0,,9,9.426035,92.96143067,4,2,1,80.48,135.0544952,-0.337,0,0,79,0
144204902,COc1c(cc2c(c1)[C@]34CCN5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)OC,Inactive,0,,6,39.089382,352.9410279,4,0,4,51.24,394.1892573,0.127,0,0.254545455,536,0
144204903,CCN(CC)CCOC(=O)C(C1CCCCC1)c2ccccc2,Active,42,12.5893,6,40.256624,360.6621391,3,0,11,29.54,353.2121569,5.639,0,0.232142857,421,0
144204906,CCN(CC)CCNC(=O)COc1ccc(cc1)OC,Inactive,0,,6,35.180175,306.3256616,3,1,12,50.8,316.1553703,2.235,0,0.173913043,426,0
144204907,CN1CCC(=C2c3ccccc3Sc4ccccc42)CC1,Active,85,4.4668,12,31.319761,381.9968331,5,2,5,103.14,409.1347792,3.619,0,0.096153846,337,0
144204909,Cc1ccccc1OCC(CO)O,Inactive,0,,6,17.220898,176.7211503,2,2,7,49.69,182.0942943,0.782,0,0.148148148,161,0
144204910,CC(=O)Nc1ccc(cc1)OC(=O)c2ccccc2O,Inactive,0,,12,18.703691,246.5493081,3,2,6,75.63,271.0844579,2.801,0,0.03030303,385,0
144204911,c1ccc2c(c1)C(=O)NS2(=O)=O,Inactive,0,,6,13.560035,139.3460632,4,1,0,71.62,182.999014,0.452,0,0,105,0
144204912,CC(=O)Oc1cc2c(cc1)[C@H]3CC[C@]4([C@H]([C@@H]3CC2)CC[C@@H]4O)C,Inconclusive,10,31.6228,6,31.297382,309.9751617,2,1,5,46.53,314.1881947,4.423,0,0.265306122,459,0
144204913,Cc1ccc(cc1)C(=O)C(C)CN2CCCCC2,Inconclusive,10,19.9526,6,29.594968,282.6879739,2,0,6,20.31,281.1546421,3.688,0,0.209302326,316,0
144204914,C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3C[C@H]([C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC(=O)C)O,Inactive,0,,0,104.159732,912.746735,20,8,26,288.28,984.4929948,1.377,0,0.310344828,3897,0
144204915,CC(C)C[C@@H](C(=O)O)NC(=O)C,Inactive,0,,0,18.974105,179.0188586,4,2,8,66.4,173.1051933,1.053,0,0.222222222,101,0
144204916,CC(c1cc2c(cc1)c3c([nH]2)ccc(c3)Cl)C(=O)O,Inactive,0,,13,15.156484,223.5599225,2,2,5,53.09,273.0556563,3.794,0,0.064516129,309,0
144204921,C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)Cc3cccs3)C(=O)[O-])C[n+]4ccccc4,Inconclusive,10,15.8489,11,31.596519,347.395439,6,1,7,146.96,415.066048,1.305,0,0.111111111,691,0
144204922,c1ccc2c(c1)C(=O)c3ccccc3C2=O,Inactive,0,,12,10.661656,188.3196512,2,0,0,34.14,208.0524295,3.108,0,0,198,0
144204923,COc1ccc(cc1)C2C(=O)c3ccccc3C2=O,Inconclusive,10,14.1254,12,16.950484,231.7018471,2,0,3,43.37,252.0786442,2.639,0,0.064516129,319,0
144204925,c1ccc(cc1)COC(=O)c2ccccc2,Inactive,0,,12,15.992484,203.3125686,2,0,4,26.3,212.0837296,3.668,0,0.035714286,265,0
144204926,C[N+](C)(C)CC(=O)O,Inactive,0,,0,16.716484,144.7446632,2,1,6,37.3,153.0556563,-0.234,0,0.19047619,45,0
144204927,Cc1c(cc(cc1C(=O)N)[N+](=O)[O-])[N+](=O)[O-],Inactive,0,,6,10.462449,184.7905389,2,1,6,129.37,225.0385703,0.919,0,0.043478261,158,0
144204929,c1ccc2c(c1)c(=O)cc(o2)C(=O)O,Inactive,0,,10,10.391242,165.2455422,2,1,2,67.51,190.0266087,2.265,0,0,157,0
144204930,CC(=O)NCCCCCC(=O)O,Inactive,0,,0,18.974105,179.0188586,4,2,8,66.4,173.1051933,0.324,0,0.222222222,156,0
144204931,CC[N+]1(CCCC(C1)OC(=O)C(c2ccccc2)(c3ccccc3)O)C,Inactive,0,,12,36.123796,376.9510515,3,1,9,46.53,433.1252559,4.224,0,0.163636364,485,0
144204932,CCN(CC)CCOC(=O)C(c1ccccc1)c2ccccc2,Active,86,1.9953,12,33.697382,341.852763,3,0,11,29.54,347.1652068,4.648,0,0.14,421,0
144204933,CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N)N,Inactive,0,,0,68.206006,605.2088792,10,6,31,177.58,580.4222972,7.226,0,0.229166667,1442,0
144204935,CC1(O[C@@H]2[C@H]([C@H](O[C@@H]2O1)C(CO)O)OCCCN(C)C)C,Inactive,0,,0,40.673796,313.4929729,7,2,13,80.62,341.1605153,-0.329,0,0.28,350,0
144204936,C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O,Inconclusive,10,12.5893,0,13.80607,150.0808093,6,4,5,107.22,178.047738,-1.203,0,0.227272727,108,0
144204937,c1cc2c(cc1O)oc(=O)s2,Inactive,0,,9,9.526828,128.349303,0,1,1,78.68,167.988115,1.348,0,0,107,0
144204938,CN(Cc1cc(cc(c1N)Br)Br)C2CCCCC2,Active,85,3.1623,6,27.277347,291.5062348,2,1,7,29.26,409.9760006,4.892,0,0.2,272,0
144204940,CN(C)CCN(Cc1ccc(cc1)OC)c2ncccn2,Inactive,0,,12,34.079761,299.5053371,4,0,10,41.49,322.156039,2.656,0,0.133333333,377,0
144204941,CC(=O)NC1CCSC1=O,Inactive,0,14.1254,0,14.694863,141.789228,3,1,2,71.47,159.0353995,0.488,0,0.210526316,82,0
144204942,CC(C)(C)CC(C)(C)c1cc(c(cc1)O)Cc2c(cc(cc2)Cl)Cl,Inconclusive,10,31.6228,12,29.263382,348.6528285,0,1,13,20.23,364.1360708,8.684,0,0.18,453,0
144204943,CCc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)O,Inactive,0,,6,23.963312,232.13465,3,3,6,104.55,256.1059216,-0.13,0,0.205882353,259,0
144204945,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3cc(c4c(c3)oc(cc4=O)-c5cc(c(cc5)OC)O)O)O)O)O)O)O)O,Inactive,0,,16,47.436624,520.0234656,9,8,17,238.2,608.1741203,1.175,0,0.173333333,1478,0
144204946,C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C#C)O)C,Inactive,0,,0,31.567796,329.3809196,2,1,3,37.3,312.2089301,3.656,0,0.31372549,414,0
144204947,C1CN(CCN1Cc2cc3c(cc2)OCO3)C(=O)COc4ccc(cc4)Cl,Active,41,15.8489,12,35.556554,360.928127,3,0,6,51.24,424.0956625,3.227,0,0.14,785,0
144204950,CCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)C(=O)CO,Inactive,0,,0,44.145452,433.7257649,6,2,11,100.9,432.2511889,1.686,0,0.298507463,679,0
144204951,CCOC(=O)N,Inactive,0,,0,9.866449,86.38516749,3,1,3,52.32,89.04767846,-0.214,0,0.153846154,31,0
144204952,C1CN1P(=S)(N2CC2)N3CC3,Inactive,0,,0,25.398484,146.5895484,3,0,3,50.93,189.048955,0.76,0,0.260869565,86,0
144204953,C1(=C(C(=O)C(=C(C1=O)O)O)O)O,Inactive,0,,0,6.288828,142.1714332,6,4,4,115.06,172.0007878,2.022,0,0,102,0
144204954,CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)[N+](=O)[O-],Inactive,0,,12,24.221691,278.5460946,5,2,7,126.79,335.0575915,1.861,0,0.027777778,498,0
144204955,C1CN(CCN1C(=O)CCBr)C(=O)CCBr,Inconclusive,10,35.4813,0,25.947312,242.0281406,4,0,6,40.62,353.957852,1.15,0,0.25,254,0
144204956,CCCCCCOc1ccccc1C(=O)N,Inactive,0,,6,22.984933,228.1791789,2,1,8,52.32,221.1415788,3.312,0,0.171428571,256,0
144204957,CC1CCC(CC1)NC(=O)N(CCCl)N=O,Inactive,0,,0,23.333726,229.6687307,3,1,6,61.77,247.1087545,2.886,0,0.264705882,240,0
144204959,CC(=O)Oc1cccc(c1)O,Inactive,0,,6,11.619656,139.4927223,1,1,4,46.53,152.0473441,1.401,0,0.052631579,103,0
144204961,C[C@H]1CC[C@]2(C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]\5[C@@]4([C@@H](C=C(/C5=N/O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)\C)O[C@@H]1C7CCCCC7,Inactive,0,,0,83.242041,757.6590884,10,3,13,154.73,769.4401118,3.917,0,0.279661017,1702,0
144204962,C[C@H](CO)c1cc2c(cc1)cc(cc2)OC,Inactive,0,,10,19.407312,208.585486,1,1,6,29.46,216.1150298,2.843,0,0.125,241,0
144204963,CC[n+]1c2cc(ccc2c3ccc(cc3c1-c4ccccc4)N)N,Inactive,0,,20,22.52414,313.2120723,2,2,5,55.92,393.0840597,6.53,0,0.044444444,378,0
144204964,CC(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@@H]([C@]4([C@H]3CCC5=CC(=O)C=C[C@@]54C)F)O)C)OC6(O2)CCCC6,Inactive,0,,0,48.087245,473.1221283,7,1,9,99.13,502.2366817,2.34,0,0.295774648,841,0
144204965,Cc1c(c(=O)n(n1C)-c2ccccc2)NC(C)C,Inactive,0,,11,25.028933,243.6855399,1,1,7,38.96,245.1528122,2.604,0,0.135135135,252,0
144204966,C(CSCCO)O,Inactive,0,,0,13.21207,113.8298747,2,2,6,65.76,122.0401506,-0.237,0,0.235294118,54,0
144204967,CCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)C(=O)CCl,Inactive,0,,0,41.395624,443.5777062,5,1,12,80.67,466.19223,2.976,0,0.28125,656,0
144204968,CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)[C@@H]5C[C@@H]5[C@]34C)Cl)C)O,Inactive,0,,0,31.852589,358.32174,3,1,6,54.37,374.1648724,2.542,0,0.301886792,485,0
144204969,CN1CCCN=C1COC(=O)C(C2CCCCC2)(c3ccccc3)O,Active,85,2.8184,6,38.297003,365.4562086,5,1,8,62.13,380.1866705,4.3,0,0.218181818,472,0
144204970,C1CN(CCC1O)CCCN2c3ccccc3Sc4c2cc(cc4)C#N,Active,42,14.1254,12,32.043761,339.7441628,4,1,5,75.8,365.1561834,3.858,0,0.163265306,588,0
144204971,c1c[nH]c(=S)[nH]c1=O,Inactive,0,,6,7.790828,106.7673336,0,2,0,80.74,128.0044337,0.713,0,0,54,0
144204972,c1cc(c(cc1F)F)C(Cn2cncn2)(Cn3cncn3)O,Inactive,0,,16,22.124484,232.0855775,5,1,8,81.65,306.1040654,0.383,0,0.088235294,341,0
144204973,c1cc2c(c(c1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)c4c([C@@H]2[C@@H]5c6c(c(ccc6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)c8c5cc(cc8O)C(=O)O)cc(cc4O)C(=O)O,Inactive,0,,24,53.037866,726.1573382,16,12,21,347.96,862.1956436,1.406,0,0.14,1944,0
144204974,COc1cc(cc(c1O)OC)[C@H]2[C@@H]3C(COC3=O)C(c4cc5c(cc24)OCO5)O[C@H]6[C@@H]([C@H]([C@H]7[C@H](O6)COC(O7)c8cccs8)O)O,Inconclusive,10,,17,55.464624,539.53014,8,3,11,189.07,656.1563621,1.19,0,0.192307692,1454,0
144204975,c1c(cc(c(c1O)O)O)C(=O)Oc2cc(cc(c2O)O)C(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)c4cc(c(c(c4)OC(=O)c5cc(c(c(c5)O)O)O)O)O)OC(=O)c6cc(c(c(c6)OC(=O)c7cc(c(c(c7)O)O)O)O)O)OC(=O)c8cc(c(c(c8)OC(=O)c9cc(c(c(c9)O)O)O)O)O)OC(=O)c%10cc(c(c(c%10)OC(=O)c%11cc(c(c(c%11)O)O)O)O)O,Active,41,25.1189,60,87.502764,1377.022325,16,25,56,777.98,1700.172974,12.399,0,0.034482759,5688,0
144204976,CC(=O)Nc1c(cc(c(c1I)C(=O)O)I)I,Inactive,0,,6,19.905242,240.9794134,4,2,7,66.4,556.7481871,4.095,0,0.045454545,174,0
144204977,Cc1c(c(ccc1)C)NC(=O)C2CCCCN2C,Inactive,0,,6,29.161761,276.3887495,3,1,5,32.34,282.149891,2.732,0,0.19047619,268,0
144204978,CN(C)CC(c1ccc(cc1)OC)C2(CCCCC2)O,Inactive,0,,6,33.412589,287.6431174,2,1,9,32.7,277.2041791,2.829,0,0.234042553,317,0
144204980,CC(C)(C)c1ccc(cc1)C(=O)CC(=O)c2ccc(cc2)OC,Inconclusive,10,17.7828,12,27.882554,313.2422443,2,0,10,43.37,310.1568946,5.391,0,0.133333333,508,0
144204981,Cc1cc(cc(c1)OCC2CNC(=O)O2)C,Inactive,0,,6,21.848105,207.3169623,3,1,5,47.56,221.1051933,2.309,0,0.161290323,245,0
144204983,CS(=O)(=O)c1ccc(cc1)C2=C(C(=O)OC2)c3ccccc3,Inactive,0,,12,24.654898,276.2970825,4,0,4,68.82,314.0612799,3.252,0,0.055555556,402,0
144204985,CC(C)C1CCC(CC1)C(=O)N[C@H](Cc2ccccc2)C(=O)O,Inactive,0,,6,32.092589,325.752396,4,2,9,66.4,317.1990937,4.561,0,0.22,475,0
144204986,CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)-c4ccccc4-c5n[nH]nn5,Inactive,0,,17,35.527796,394.8799818,6,1,8,87.13,428.2324595,6.062,0,0.166666667,849,0
144204987,CN(CCOc1ccc(cc1)CC2C(=O)NC(=O)S2)c3ccccn3,Inactive,0,,12,30.842933,317.793121,5,1,8,96.83,357.1147125,2.443,0,0.113636364,668,0
144204988,CCCCc1nc(c(n1Cc2ccc(cc2)-c3ccccc3-c4n[nH]nn4)CO)Cl,Inactive,0,,22,29.523761,359.6595544,5,2,11,92.51,422.162187,6.139,0,0.113207547,767,0
144204989,C1[C@@H]([C@H]([C@@H]([C@H](N1CCO)CO)O)O)O,Inactive,0,,0,20.564519,189.5157707,6,5,8,104.39,207.1106726,-2.257,0,0.258064516,144,0
144204990,CCCCCCCCCCC[C@@H](C[C@H]1[C@@H](C(=O)O1)CCCCCC)OC(=O)C(CC(C)C)NC=O,Inactive,0,,0,65.305971,544.8220718,6,1,27,81.7,495.3923738,10.261,0,0.295454545,1037,0
144204991,Cc1c(c(no1)-c2ccccc2)-c3ccc(cc3)S(=O)(=O)N,Inactive,0,,17,23.036898,261.3043916,3,1,5,94.57,314.0725133,3.155,0,0.027777778,400,0
144204993,CCc1cnc(cc1)CCOc2ccc(cc2)CC3C(=O)NC(=O)S3,Inactive,0,,12,31.469347,347.8598719,4,1,8,93.59,392.0961412,2.853,0,0.127659574,701,0
144204995,CC(=O)OCC(CCn1cnc2cnc(nc21)N)COC(=O)C,Inactive,0,,9,31.798933,278.5132817,8,1,12,122.22,321.1437041,0.619,0,0.166666667,424,0
144204996,c1cc(ccc1[C@@H]2[C@H](C(=O)N2c3ccc(cc3)F)CC[C@@H](c4ccc(cc4)F)O)O,Inconclusive,10,22.3872,18,28.301347,364.6722259,3,2,10,60.77,409.14895,4.457,0,0.098039216,748,0
144204997,CN(C)CCc1c[nH]c2c1cc(cc2)CS(=O)(=O)N3CCCC3,Inconclusive,10,14.1254,9,38.426175,302.2527445,4,1,8,64.79,335.166748,1.625,0,0.1875,457,0
144204998,CCCc1nc(c(n1Cc2ccc(cc2)-c3ccccc3-c4n[nH]nn4)C(=O)OCc5c(oc(=O)o5)C)C(C)(C)O,Inactive,0,,27,44.42021,489.2056777,7,2,16,162.16,558.2226827,5.667,0,0.126760563,1244,0
144204999,C1C=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)/C(=C\CC(=O)O)/c3csc(n3)N)C(=O)O,Inactive,0,,5,26.996898,332.6816315,10,4,9,216.46,410.0354762,-2.771,0,0.097560976,546,0
144205000,CCCCC(=O)N(Cc1ccc(cc1)-c2ccccc2-c3n[nH]nn3)[C@H](C(C)C)C(=O)O,Inactive,0,,17,36.259003,408.8806078,7,2,14,112.07,435.2270398,5.907,0,0.147540984,793,0
144205001,CC(C)CC(C1(CCC1)c2ccc(cc2)Cl)N(C)C,Inactive,0,,6,32.336589,309.0412583,1,0,10,3.24,315.1520552,5.683,0,0.234042553,269,0
144205003,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3c(oc4cc(cc(c4c3=O)O)OCCO)-c5cc(c(cc5)OCCO)OCCO)O)O)O)O)O)O,Inactive,0,,16,62.200694,641.6642956,12,10,26,297.12,742.2320291,-0.716,0,0.191489362,1692,0
144205004,C[C@]12CCC(=O)C=C1C=C[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]45CCC(=O)O5)C,Inactive,0,,0,34.441796,343.1106723,3,0,2,43.37,340.2038448,4.229,0,0.301886792,505,0
144205005,CCCc1nc2c(cc(cc2n1Cc3ccc(cc3)-c4ccccc4C(=O)O)-c5nc6ccccc6n5C)C,Inactive,0,,30,40.35421,461.8058129,4,1,11,72.94,514.2368762,7.722,0,0.086956522,1156,0
144205007,CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCn4cc(nc4)-c5cnccc5)C,Inactive,0,,11,93.050455,787.8594438,14,1,23,171.85,811.4731433,3.03,0,0.25203252,2214,0
144205008,CN(C)CCc1c[nH]c2c1cc(cc2)C[C@H]3COC(=O)N3,Inactive,0,,9,29.131347,263.8112771,4,2,7,57.36,287.1633769,1.593,0,0.166666667,413,0
144205009,COC(=O)N/N=C/c1[n+](c2ccccc2[n+](c1)[O-])[O-],Inactive,0,,10,17.70207,212.9921089,4,1,6,104.57,262.0702048,2.607,0,0.034482759,335,0
144205010,Cc1ncc(n1CC(C)O)[N+](=O)[O-],Inactive,0,,5,16.581277,157.823477,2,1,7,81.19,185.0800412,0.317,0,0.166666667,120,0
144205011,CCn1cc(c(=O)c2cc(c(cc21)N3CCN(CC3)C)F)C(=O)O,Inactive,0,,10,41.771968,374.9607361,7,2,9,128.53,429.1369847,3.285,0,0.150943396,456,0
144205013,c1ccc2c(c1)c(cc(=O)[nH]2)CC(C(=O)O)NC(=O)c3ccc(cc3)Cl,Inactive,0,,16,21.012105,324.3116985,4,3,7,99.26,370.0720346,3.551,0,0.048780488,561,0
144205014,CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)\C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)OC)OC,Inactive,0,,0,114.750181,1027.203077,24,9,37,353.73,1065.535588,-1.451,0,0.261146497,2517,0
144205016,CCCc1nccc(c1)C(=S)N,Inconclusive,10,14.1254,6,14.918484,170.9205713,2,1,5,71,180.0721194,1.362,0,0.125,128,0
144205017,CCCCCCNC(=O)n1cc(c(=O)[nH]c1=O)F,Inconclusive,20,25.1189,6,24.868312,241.3385157,2,2,7,83.96,257.1175696,2.945,0,0.176470588,328,0
144205018,Cc1c(c(=O)c(c([nH]1)C)Cl)Cl,Inactive,0,,6,10.110449,159.5716387,0,1,4,32.86,190.9904692,3.242,0,0.111111111,89,0
144205019,CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C,Inactive,0,,0,66.155522,437.7570563,4,0,25,68.4,407.3164456,6.631,0,0.287671233,882,0
144205020,c1cc(c(cc1Cl)Cl)CO/N=C(\Cn2ccnc2)/c3c(cc(cc3)Cl)Cl,Active,42,12.5893,17,22.136898,372.2988963,1,1,12,102.78,489.9769156,6.521,0,0.045454545,570,0
144205021,C1CCN2[C@H](C1)[C@]34C[C@H]2C=CC3=CC(=O)O4,Inactive,0,,0,21.252105,204.6462615,3,0,0,29.54,217.1102787,1.018,0,0.258064516,196,0
144205022,CN1CCCC(CC1)n2c(=O)c3ccccc3c(n2)Cc4ccc(cc4)Cl,Active,88,0.5623,16,33.088175,377.5097176,2,0,5,38.13,417.1374678,5.458,0,0.150943396,580,0
144205023,c1ccc(cc1)C(c2ccccc2)S(=O)CC(=O)N,Inactive,0,,12,21.074105,250.1143374,3,1,5,79.37,273.0823497,0.606,0,0.058823529,248,0
144205024,Cc1ccc(cc1)-c2c(n3cc(ccc3n2)C)CC(=O)N(C)C,Inactive,0,,15,29.195347,288.0996282,3,0,7,37.61,307.1684623,3.984,0,0.113636364,383,0
144205025,CC1(O[C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)C)COS(=O)(=O)N)C,Inactive,0,,0,40.269347,278.866496,9,1,8,123.92,339.0987876,-1.204,0,0.279069767,323,0
144205029,CCC(=O)NCCC1CCc2c1c3c(cc2)OCC3,Inactive,0,,6,26.491347,255.3542154,2,1,5,38.33,259.1572289,2.446,0,0.225,337,0
144205030,COc1c(c(ncc1)CS(=O)c2nc3c([nH]2)cc(cc3)OC(F)F)OC,Inconclusive,21,15.8489,15,32.230105,295.8629549,3,1,11,105.54,383.0751334,0.513,0,0.097560976,592,0
144205031,CC[C@@]1(c2c(COC1=O)c(=O)n3Cc4c(-c3c2)nc5ccc(c(c5c4)CN(C)C)O)O,Inconclusive,10,35.4813,16,35.768968,399.7626239,5,2,8,104.89,457.1404485,2.765,0,0.142857143,685,0
144205032,CCc1c2cc(ccc2nc-3c1Cn4c3cc5c(c4=O)COC(=O)[C@@]5(CC)O)OC(=O)N6CCC(CC6)N7CCCCC7,Inactive,0,,16,57.021073,565.1600809,7,1,8,114.2,622.2558126,5.148,0,0.204819277,1572,0
144205034,CCCCCN=C(N)N/N=C/c1c[nH]c2c1cc(cc2)OC,Inconclusive,20,15.8489,9,29.039761,286.7345708,4,3,11,87.79,301.1902604,4.197,0,0.133333333,527,0
144205036,CN1CCc2cc3c(c4c2[C@@H]1Cc5ccc(cc5)Oc6c(ccc(c6)C[C@@H]7c8cc(c(cc8CCN7C)OC)O4)OC)OCO3,Active,42,14.1254,24,56.997866,549.1535965,2,0,6,61.86,606.2729869,5.417,0,0.156626506,1194,0
144205037,CCN(CC)CCOc1cc2c(cc1)-c3c(C2=O)cc(cc3)OCCN(CC)CC,Inactive,0,,12,45.919038,411.9956879,3,0,16,42.01,410.2569429,4.722,0,0.1875,837,0
144205038,C1CCC(C1)CCCCCCCCCCCCC(=O)Nc2ccc(cc2)S(=O)(=O)c3ccc(cc3)NC(=O)CCCCCCCCCCCCC4CCCC4,Inactive,0,,12,92.795732,822.1096676,6,2,30,100.72,776.5525799,17.777,0,0.259541985,3620,0
144205039,c1ccc2c(c1)C(=O)c3c(C2=O)c(c(cc3)O)O,Inconclusive,10,35.4813,12,10.661656,205.9001046,2,2,2,74.6,240.0422587,2.457,0,0,237,0
144205042,COc1cc(cc(c1)OC)OC,Inactive,0,,6,18.866484,159.4251656,0,0,6,27.69,168.0786442,1.767,0,0.125,114,0
144205043,CC1=CC[C@@H](CC1)[C@@](C)(CCC=C(C)C)O,Inactive,0,,0,28.423382,259.1570787,1,1,9,20.23,222.1983655,4.085,0,0.261904762,236,0
144205044,Cc1c2c(c(c(c1C)OC(=O)C)C)CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C,Inactive,0,,6,61.636764,524.94391,1,0,23,35.53,472.3916455,11.622,0,0.279069767,1118,0
144205045,CCOC(=O)O[C@@H]([C@@H]1C[C@@H]2CCN1C[C@@H]2C=C)c3c4cc(ccc4ncc3)OC,Inconclusive,21,8.9125,10,40.615796,373.8374866,5,0,10,60.89,396.2049074,3.938,0,0.192982456,572,0
144205047,c1cc2c(c(c(cc2Cl)Cl)O)nc1,Inactive,0,25.1189,10,7.626035,154.7342319,1,1,3,33.12,212.9748191,2.963,0,0,126,0
144205048,c1cc2c(c(c1)O)C(=O)c3c(cc(cc3[C@H]2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO)O,Inactive,0,,12,26.924554,361.2031304,7,7,10,167.91,418.1263823,-0.287,0,0.153846154,507,0
144205051,CC[C@@]1(C[C@H]2C[C@@](c3c(CCN(C2)C1)c4ccccc4[nH]3)(c5c(cc6c(c5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O,Inactive,0,,15,89.20642,816.5880482,15,5,21,237.08,908.387759,2.966,0,0.217741935,1640,0
144205052,C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC(=C)C4=CC(=O)C=C[C@]34C,Inactive,0,,0,28.152968,309.4484763,2,0,2,34.14,296.17763,3.819,0,0.260869565,362,0
144205053,C=CCSSSCC=C,Inactive,0,,0,13.21207,162.5865212,0,0,6,75.9,177.9944633,2.521,0,0.105263158,96,0
144205054,c1cc2c(ccc(c2nc1)O)Cl,Inactive,0,,10,8.299242,139.5231641,1,1,2,33.12,179.0137915,2.341,0,0,108,0
144205055,C1COC(=O)N1/N=C/c2ccc(o2)[N+](=O)[O-],Inactive,0,,5,15.678449,175.0705389,4,0,4,98.18,225.0385703,0.896,0,0.086956522,244,0
144205056,COc1c(cc(cc1)-c2cc(nn2-c3ccc(cc3)S(=O)(=O)N)C(F)F)F,Inactive,0,,17,28.625898,307.799813,4,1,10,95.59,397.070797,3.209,0,0.048780488,556,0
144205057,CC(=O)Oc1cccc(c1OC(=O)C)C(=O)O,Inactive,0,,6,17.63807,212.4784389,4,1,8,89.9,238.047738,0.939,0,0.074074074,189,0
144205058,COc1c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)OC)O,Active,46,4.4668,12,27.61214,351.6359916,2,2,12,93.06,368.1259884,2.953,0,0.063829787,704,0
144205060,C([C@H](C([C@@H](CO)O)O)O)O,Inactive,0,,0,13.118484,138.9875153,5,5,9,101.15,152.0684735,-3.224,0,0.227272727,79,0
144205061,C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2C/C=C/3\[C@@H](COC3=O)O)(C)CO)O,Inactive,0,,0,35.67021,353.4485325,5,3,8,86.99,350.2093241,2.913,0,0.272727273,422,0
144205062,c1cc(ccc1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O,Inactive,0,,6,21.323312,234.1175676,5,5,8,119.61,272.0896029,-0.096,0,0.171428571,308,0
144205063,C[C@@H]1CC[C@H](C(=O)C1)C(C)C,Inactive,0,,0,20.635726,175.3136143,1,0,4,17.07,154.1357652,2.798,0,0.310344828,95,0
144205064,c1nc2c([nH]1)c(=O)[nH]cn2,Inactive,0,,9,9.290828,101.6548972,2,2,0,74.43,136.0385107,0.227,0,0,79,0
144205065,C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O,Inactive,0,,0,29.798554,288.0878505,11,8,12,189.53,342.1162115,-3.663,0,0.266666667,372,0
144205066,C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2c5cocc5)(C(=O)C[C@@H]6[C@@]37COC(=O)C[C@@H]7OC6(C)C)C,Inactive,0,,5,45.25021,417.9963682,7,0,5,104.57,470.1940679,1.565,0,0.296875,709,0
144205067,CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C,Inactive,0,,0,54.66035,466.867946,1,1,13,20.23,414.3861662,11.595,0,0.3375,725,0
144205068,CCCCCCCCCCCCCCCCCCOCC(CO)O,Inactive,0,,0,50.017108,398.1428159,3,2,23,49.69,344.3290453,7.955,0,0.308823529,767,0
144205069,CN1CC(=O)N=C1N,Inactive,0,,0,11.250449,101.8915284,4,1,2,58.69,113.0589118,-0.126,0,0.133333333,51,0
144205071,CN(C)CCN(Cc1ccccc1)c2ccccn2,Active,42,12.5893,12,39.857003,421.905401,10,4,17,151.5,447.2005503,1.023,0,0.131147541,285,0
144205072,C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CCC(=O)C4)C)C,Inactive,0,,0,41.001038,407.6395536,5,1,8,88.51,402.2406242,2.664,0,0.317460317,637,0
144205073,C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O,Inactive,0,,0,79.274834,775.9539358,16,8,22,267.04,822.4037859,4.414,0,0.3,2054,0
144205074,C[C@@H]([C@@H](c1ccccc1)O)N(C)C,Inactive,0,,6,20.564519,187.4334417,2,1,7,23.47,179.1310142,1.627,0,0.166666667,140,0
144205075,c1nc2c(c(=O)[nH]1)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O,Inactive,0,,9,21.272484,210.9392684,6,4,5,133.49,268.0807695,-1.282,0,0.161290323,288,0
144205076,Cc1cccc(c1O)C(=O)O,Inactive,0,,6,9.703656,139.4927223,2,2,4,57.53,152.0473441,1.886,0,0.052631579,87,0
144205079,Cc1c-2ccc(c2cc(cc1)C(C)C)C,Inconclusive,10,35.4813,10,19.677726,208.3010172,0,0,5,0,198.1408506,5.552,0,0.151515152,160,0
144205080,CC(=CCC/C(=C/CCC(C)(C=C)O)/C)C,Inactive,0,,0,28.423382,268.8770787,1,1,12,20.23,222.1983655,4.29,0,0.214285714,254,0
144205081,CNS(=O)(=O)Cc1cc2c(cc1)[nH]cc2CCN(C)C,Inactive,0,,9,32.733347,262.7212493,4,2,9,73.58,295.1354479,0.88,0,0.146341463,344,0
144205082,C[C@H]1/C=C/C=C(\C(=O)Nc2c(c3c(c4c(c(c3O)C)O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)c5c2n6ccc(cc6n5)C)O)/C,Inactive,0,,17,70.251557,738.2173979,10,5,17,198.38,785.3523595,6.075,0,0.175925926,1760,0
144205084,C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)N(C)C)C)CN1C,Inactive,0,,0,47.68828,381.2348579,2,0,6,6.48,356.3191493,4.999,0,0.333333333,532,0
144205085,CC(C)Oc1cc2c(cc1)c(=O)c(co2)-c3ccccc3,Inconclusive,21,14.1254,16,22.281312,266.2938164,0,0,5,39.44,280.1099444,5.347,0,0.081081081,403,0
144205086,CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)CCC2(C)C)C)\C)\C)/C)/C,Inactive,0,,0,58.762764,658.9894166,2,0,20,34.14,564.3967309,10.788,0,0.170212766,1740,0
144205087,CN(C)CCc1c[nH]c2c1cc(cc2)Cn3cncn3,Inconclusive,10,31.6228,14,26.710933,237.3919008,3,1,7,49.74,269.1640456,1.467,0,0.128205128,368,0
144205088,CN(C)CCC[C@@]1(c2c(CO1)cc(cc2)C#N)c3ccc(cc3)F,Inconclusive,10,19.9526,12,32.818761,384.4028288,7,2,11,110.86,414.1591001,2.849,0,0.132075472,423,0
144205089,CCCCCCCCCc1ccc(cc1)OCCOCCO,Active,41,14.1254,6,38.814624,332.3850119,2,1,16,38.69,308.2351449,5.922,0,0.240740741,606,0
144205090,C1CN(CCN1CCOCCO)C2=Nc3ccccc3Sc4ccccc42,Active,41,15.8489,12,36.806175,351.1708482,5,1,7,73.6,383.166748,2.947,0,0.153846154,691,0
144205091,c1ccc(cc1)OC(=O)c2c(cc(cc2)N)O,Inactive,0,,12,14.239277,205.8035708,2,2,5,72.55,229.0738932,2.73,0,0,272,0
144205092,C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C,Inactive,0,,0,33.483796,355.7515997,5,2,6,91.67,360.193674,0.14,0,0.296296296,496,0
144205093,CC[C@H](C)C(=O)O[C@H]1CCC=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O,Inactive,0,,0,42.917038,402.7000277,5,1,11,72.83,390.2406242,4.07,0,0.274193548,588,0
144205095,c1cc(c(c(c1)F)C(=O)NC(=O)Nc2cc(c(cc2Cl)OC(C(C(F)(F)F)F)(F)F)Cl)F,Inactive,0,,12,24.361656,362.3104172,4,2,16,67.43,509.9784232,7.628,0,0.075,817,0
144205099,CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)N(C)C)O)CCN3C[C@@H](C[C@@H](C3)C)C)C)\C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)OC)OC,Inactive,0,,0,106.74456,880.4665494,15,4,28,186.15,868.5660406,1.889,0,0.283687943,2080,0
144205101,c1ccc(c(c1)C(=O)Oc2ccccc2C(=O)O)O,Inactive,0,,12,14.76407,227.04679,3,2,6,83.83,258.0528234,3.162,0,0,287,0
144205104,c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N,Inactive,0,,5,20.158898,208.6362012,8,5,7,156.85,258.0964195,-1.803,0,0.15625,256,0
144205105,C(=NN)(N)N,Inactive,0,,0,17.820898,196.6324405,12,8,8,263.82,246.0858719,-4.502,0,0,19,0
144205107,CCC(COC(=O)c1cc(c(c(c1)OC)OC)OC)(c2ccccc2)N(C)C,Inconclusive,10,11.2202,12,48.593831,484.0398138,7,2,20,131.83,503.2155316,3.153,0,0.130434783,584,0
144205108,CCCC(C)C1(C(=O)NC(=O)NC1=O)CC,Inactive,0,,0,23.871726,226.9106553,5,2,7,75.27,226.1317424,2.079,0,0.235294118,182,0
144205109,Cc1cc2c(s1)Nc3ccccc3N=C2N4CCN(CC4)C,Inactive,0,,11,30.08414,278.0396752,4,1,3,59.11,312.1408676,2.753,0,0.142857143,377,0
144205110,CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\C)\C)/C)/C,Inactive,0,,0,61.219592,646.6818806,0,0,20,0,536.4382018,14.734,0,0.1875,1642,0
144205111,c1nc(=S)c2c([nH]1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O,Inactive,0,,9,21.454484,220.6580657,6,4,5,148.51,284.0579259,-0.39,0,0.161290323,288,0
144205112,c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c(n2)c(=O)[nH]c(n3)N,Inactive,0,,16,29.882933,379.0284264,11,6,12,213.28,441.1396813,-3.096,0,0.078431373,986,0
144205113,Cc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)O,Inactive,0,,6,21.776898,214.8386654,3,3,5,104.55,242.0902715,-0.594,0,0.193548387,242,0
144205114,Cc1ncc(c(c1O)C=O)CO,Inactive,0,,6,12.116863,150.4894825,3,2,5,70.42,167.0582431,-0.007,0,0.095238095,106,0
144205116,CC(C)(CO)[C@H](C(=O)NCCCO)O,Inactive,0,,0,22.388933,207.7415286,5,4,11,89.79,205.1314081,-1.234,0,0.242424242,176,0
144205117,Cc1c2c(c(c(c1C)OC(=O)C)C)CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C,Inactive,0,,6,61.636764,524.94391,1,0,23,35.53,472.3916455,11.622,0,0.279069767,1118,0
144205118,CCCCC(=O)O[C@@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)C(=O)CO,Inactive,0,,0,46.441659,471.7488343,6,2,14,100.9,476.2574171,2.84,0,0.281690141,785,0
144205119,CN1CC[C@]23[C@@H]4[C@H]1Cc5c2c(c(cc5)OC)O[C@H]3C(=O)CC4,Inactive,0,,12,94.607557,738.6808447,16,9,15,340.25,892.2349727,-4.629,0,0.2,328,0
144205120,CN=C1CN(C(=c2cc(ccc2=N1)Cl)c3ccccc3)O,Inconclusive,10,10,12,19.024898,262.3227421,2,1,4,48.19,299.0825397,3.354,0,0.057142857,308,0
144205121,CN=C1CN(C(=c2cc(ccc2=N1)Cl)c3ccccc3)O,Inactive,0,,12,19.024898,262.3227421,2,1,4,48.19,299.0825397,3.354,0,0.057142857,308,0
144205122,c1ccc2c(c1)c(no2)CS(=O)(=O)N,Inactive,0,,9,16.477656,156.7388081,3,1,3,94.57,212.0255631,0.506,0,0.045454545,160,0
144205123,COC(=O)[C@H](c1ccccc1Cl)N2CCc3c(C2)ccs3,Inactive,0,,11,33.707726,335.1277794,7,2,8,140.76,419.026407,0.968,0,0.113636364,323,0
144205124,c1cn2[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)Oc2nc1=N,Inactive,0,,6,19.157277,187.3927556,5,3,3,100.59,225.0749558,0.455,0,0.185185185,229,0
144205125,c1ccc(cc1)C2=NC(C(=O)Nc3c2cc(cc3)Cl)O,Inactive,0,,12,15.383277,242.820224,4,2,3,61.69,286.0509053,3.273,0,0.032258065,277,0
144205126,CCCCC(CC)COC(=O)c1ccccc1O,Inactive,0,,6,26.924554,260.5646147,2,1,11,46.53,250.1568946,5.335,0,0.2,305,0
144205129,C[C@]12CC[C@H]3[C@H]([C@@H]1CCC(=O)O2)CCC4=CC(=O)C=C[C@]34C,Inconclusive,10,39.8107,0,30.068968,303.5791771,3,0,2,43.37,300.1725446,3.683,0,0.282608696,396,0
144205130,Cn1c2c(c(=O)n(c1=O)C)n(cn2)CC3OCCO3,Inactive,0,,9,28.312898,219.4450263,3,0,4,80.28,266.1015049,1.136,0,0.181818182,287,0
144205131,C[C@H](CCCC(C)C)[C@H]1CC[C@@H]/2[C@@]1(CCC\C2=C/C=C\3/C[C@H](CCC3=C)O)C,Inactive,0,,0,48.101108,439.3595181,1,1,11,20.23,384.339216,9.896,0,0.291666667,666,0
144205132,CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)Cc3cccs3)SC1)C(=O)O,Inactive,0,,5,30.439312,330.6205544,8,2,9,166.55,396.0449782,-0.203,0,0.142857143,579,0
144205134,C1[C@@H]([C@@H]2[C@H](O1)[C@@H](CO2)O[N+](=O)[O-])O,Inactive,0,,0,15.522863,148.7211108,3,1,4,91.06,191.042987,-0.908,0,0.272727273,146,0
144205135,C1CC1C#C[C@]2(c3c(ccc(c3)Cl)NC(=O)O2)C(F)(F)F,Inactive,0,,6,17.401863,248.9030731,3,1,5,38.33,315.0273909,4.633,0,0.166666667,282,0
144205139,C1[C@@H](O[C@@H](S1)CO)n2ccc(nc2=O)N,Inconclusive,10,14.1254,6,19.819277,192.172027,4,2,4,115.67,229.0521122,0.114,0,0.153846154,212,0
144205140,CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)Cc3ccccc3)C(=O)O)C,Inactive,0,,24,78.127592,839.2891349,14,6,21,248.08,908.3601048,5.842,0,0.15,464,0
144205141,CN(C)C[C@H]1CCCC[C@@]1(c2cc(ccc2)OC)O,Inactive,0,,6,31.226175,270.3471328,2,1,8,32.7,263.188529,2.434,0,0.227272727,271,0
144205143,CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)c3ccccc3,Inactive,0,,6,29.997761,281.4404267,4,1,7,49.77,289.1677936,1.828,0,0.227272727,393,0
144205144,CC(C)(C)C#C/C=C/CN(C)Cc1cccc2ccccc21,Active,42,12.5893,10,29.310175,315.164309,1,0,8,3.24,291.1986998,5.888,0,0.14893617,474,0
144205146,CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34,Inactive,0,,0,31.567796,329.3809196,2,1,3,37.3,312.2089301,3.813,0,0.31372549,418,0
144205148,C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C,Inactive,0,,0,50.287522,432.2759768,1,1,11,20.23,386.3548661,10.518,0,0.337837838,669,0
144205151,CC(=O)O[C@@H]1CC2CCC1(C2(C)C)C,Inactive,0,,0,24.73814,206.3393515,2,0,6,26.3,196.1463299,3.474,0,0.323529412,142,0
144205152,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)COC(=O)C(C)(C)C)CCC4=CC(=O)CC[C@]34C,Inconclusive,20,25.1189,0,46.331866,433.4412962,4,0,10,60.44,414.2770097,5.276,0,0.308823529,725,0
144205153,CCC1(C(=O)NC(=O)N(C1=O)C)c2ccccc2,Inactive,0,,6,20.818898,230.3367897,5,1,4,66.48,246.1004423,1.459,0,0.125,223,0
144205154,C1C(=O)Nc2c(cc(cc2)[N+](=O)[O-])C(=N1)c3ccccc3,Inactive,0,,12,16.219277,244.7596844,3,1,3,84.6,281.0800412,2.046,0,0.03125,318,0
144205155,CC1CCC(C(C1)OC(=O)c2ccccc2N)C(C)C,Inactive,0,,6,29.544175,285.0066587,3,1,8,52.32,275.188529,5.28,0,0.222222222,304,0
144205157,C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C#C)O)C,Inactive,0,,0,31.567796,329.3809196,2,1,3,37.3,312.2089301,3.656,0,0.31372549,414,0
144205159,Cc1cc(ccc1)OC(=O)C,Inactive,0,,6,13.80607,147.9984802,1,0,4,26.3,150.0680796,2.244,0,0.095238095,103,0
144205160,CC1OC(OC(O1)C)C,Inactive,0,,0,18.866484,126.3465879,3,0,3,27.69,132.0786442,1.221,0,0.285714286,63,0
144205161,CC1OC(OC(O1)C)C,Inactive,0,,0,18.866484,126.3465879,3,0,3,27.69,132.0786442,1.221,0,0.285714286,63,0
144205162,CCCCCCCCCCCCCCCCO,Inactive,0,,0,37.169038,294.0824394,1,1,16,20.23,242.2609657,7.679,0,0.31372549,384,0
144205163,CCCCCCCCCCCCCCCCCCO,Inactive,0,,0,41.541866,328.6744087,1,1,18,20.23,270.2922658,8.817,0,0.315789474,486,0
144205164,CCCCCCCCCCCCCCCCCCCCCCO,Inactive,0,,0,50.287522,397.8583472,1,1,22,20.23,326.3548661,11.093,0,0.31884058,726,0
144205165,C(CC(=O)O)C(=O)O,Inactive,0,,0,8.475242,107.6283866,4,2,5,74.6,118.0266087,-0.71,0,0.142857143,56,0
144205166,Cc1cc(c(cc1)C(C)C)O,Inactive,0,,6,15.304898,159.1406969,0,1,5,20.23,150.1044651,3.247,0,0.16,95,0
144205167,C(C(Cl)(Cl)Cl)(O)O,Inactive,0,,0,4.539621,106.3620847,2,2,6,40.46,163.9198624,0.802,0,0.2,29,0
144205168,c1cc(ccc1N)N,Inactive,0,,6,7.425656,103.1600521,2,2,2,52.04,108.0687483,0.388,0,0,58,0
144205169,COC(=O)c1ccc(cc1)O,Inactive,0,,6,11.619656,139.4927223,2,1,4,46.53,152.0473441,1.552,0,0.052631579,113,0
144205170,CC(C)(C)c1ccc(cc1)O,Inactive,0,,6,15.304898,159.1406969,0,1,5,20.23,150.1044651,3.433,0,0.16,99,0
144205171,c1ccc(cc1)NN,Inactive,0,,6,8.938863,126.9275785,2,2,2,38.05,144.045426,1.288,0,0,60,0
144205172,c1ccc(cc1)C(=O)OOC(=O)c2ccccc2,Inactive,0,,12,14.76407,218.2565633,4,0,5,52.6,242.0579088,3.32,0,0,326,0
144205173,C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C,Inactive,0,,0,21.86414,177.950073,1,1,5,20.23,156.1514153,3.211,0,0.322580645,95,0
144205174,CCCOC(=O)c1ccccc1,Inactive,0,,6,15.992484,165.2944649,2,0,5,26.3,164.0837296,2.739,0,0.125,144,0
144205175,Cc1cc(c(cc1Cl)C(C)C)O,Inactive,0,,6,14.631691,174.3517646,0,1,6,20.23,184.0654927,3.658,0,0.16,108,0
144205176,CCCCCCCCCCCCSCCOCCO,Inactive,0,,0,41.365038,321.3816902,2,1,18,54.76,290.2279513,6.184,0,0.301886792,486,0
144205177,C(C(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])O[N+](=O)[O-],Inactive,0,,0,16.153656,233.9603083,0,0,16,209.48,316.0138717,1.386,0,0.172413793,252,0
144205178,CC(=O)Nc1ccc(cc1)/C=N/NC(=S)N,Inactive,0,,6,15.876484,213.7273856,5,3,6,111.6,236.073182,1.589,0,0.035714286,264,0
144205179,CC(=O)Nc1ccc(cc1)/C=N/NC(=S)N,Inactive,0,,6,15.876484,213.7273856,5,3,6,111.6,236.073182,1.589,0,0.035714286,264,0
144205180,CC1(C(C1C(=O)OCc2cc(ccc2)Oc3ccccc3)C=C(Cl)Cl)C,Inactive,0,,12,27.49414,348.6039058,2,0,11,35.53,390.0789499,6.13,0,0.130434783,644,0
144205182,CC(C)(C(Cl)(Cl)Cl)O,Inactive,0,,0,8.912449,132.1638272,1,1,7,20.23,175.9562479,2.214,0,0.266666667,34,0
144205183,CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O,Inactive,0,,6,16.787691,208.5312044,4,3,7,86.63,223.0844579,0.657,0,0.103448276,221,0
144205184,c1cc(cnc1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@](O2)(COC(=O)c3cnccc3)O)OC(=O)c4cnccc4)OC(=O)c5cnccc5,Inactive,0,,24,44.928968,511.7596726,14,1,15,186.22,600.149243,1.364,0,0.088235294,1177,0
144205185,c1ccc(cc1)NNC(=O)N,Inactive,0,,6,10.136863,137.6065649,4,3,2,67.15,151.0745619,0.774,0,0,120,0
144205186,c1ccc(cc1)NNC(=O)N,Inactive,0,,6,10.136863,137.6065649,4,3,2,67.15,151.0745619,0.774,0,0,120,0
144205187,COc1cc(cc(c1OC)OC)C(=O)N2CCOCC2,Inactive,0,,6,31.372933,259.489385,3,0,7,57.23,281.1263227,0.646,0,0.179487179,317,0
144205188,COc1cc(cc(c1OC)OC)C(=O)N2CCOCC2,Inactive,0,,6,31.372933,259.489385,3,0,7,57.23,281.1263227,0.646,0,0.179487179,317,0
144205189,Cc1c(c(=O)n(n1C)-c2ccccc2)I,Inactive,0,,11,19.213277,206.0776275,0,0,4,26.93,313.991611,2.344,0,0.076923077,174,0
144205191,CCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C,Inactive,0,,0,51.933108,461.8794974,3,0,12,43.37,428.3290453,8.199,0,0.32,1001,0
144205192,COc1c(cc(c(c1)O)C(=O)c2ccccc2)S(=O)(=O)O,Inactive,0,,12,22.468484,256.9824994,4,2,7,109.28,308.0354591,2.108,0,0.03030303,332,0
144205194,CCC1(CCC(=O)NC1=O)c2ccccc2,Inconclusive,10,14.1254,6,18.974105,213.1862615,3,1,3,46.17,217.1102787,2.157,0,0.161290323,199,0
144205195,C1(C(C(C(C(C1O)O)O)O)O)O,Inactive,0,,0,13.118484,152.717268,6,6,6,121.38,180.0633881,-1.458,0,0.25,102,0
144205196,C([C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)O,Inactive,0,,0,15.304898,165.0737267,6,6,11,121.38,182.0790382,-3.896,0,0.230769231,114,0
144205197,C([C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)O,Inactive,0,,0,15.304898,165.0737267,6,6,11,121.38,182.0790382,-3.896,0,0.230769231,114,0
144205199,CC1(CCC(CC1)C(C)(C)O)O,Inactive,0,,0,21.86414,186.7402997,2,2,6,40.46,172.1463299,1.577,0,0.3125,110,0
144205200,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC4=CC(=O)C=C[C@]34C,Inactive,0,,0,31.567796,314.7213937,2,1,4,37.3,300.2089301,4.52,0,0.3,368,0
144205201,c1cc(c(cc1Cl)O)Oc2c(cc(cc2)Cl)Cl,Inactive,0,,12,10.828449,216.9902613,0,1,6,29.46,287.9511625,4.695,0,0,270,0
144205203,CCC1(C(=O)NC(=O)NC1=O)CC,Inactive,0,,0,17.312484,175.0227014,5,2,4,75.27,184.0847922,0.433,0,0.2,111,0
144205204,CC(=O)Oc1ccc(cc1)C2(c3ccccc3NC2=O)c4ccc(cc4)OC(=O)C,Inactive,0,,18,28.136933,364.8446442,4,1,8,81.7,401.1263227,4.183,0,0.06122449,658,0
144205205,CC(=O)Oc1ccc(cc1)C2(c3ccccc3NC2=O)c4ccc(cc4)OC(=O)C,Inactive,0,,18,28.136933,364.8446442,4,1,8,81.7,401.1263227,4.183,0,0.06122449,658,0
144205206,c1ccc2c(c1)c(nnc2NN)NN,Inactive,0,,10,9.61207,153.2096861,6,4,4,101.88,190.0966943,0.17,0,0,156,0
144205208,CC1=C(C(=O)c2ccccc2C1=O)C/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C,Inactive,0,,6,52.203522,508.2443072,2,0,20,34.14,450.3497807,11.491,0,0.240506329,1117,0
144205209,CN(C)C(=S)SC(=S)N(C)C,Inactive,0,,0,21.638484,184.5800416,2,0,8,95.96,208.0162614,1.293,0,0.173913043,94,0
144205210,C=CCCCCCCCCC(=O)O,Inactive,0,,0,22.82214,211.1198256,2,1,10,37.3,184.1463299,4.359,0,0.242424242,203,0
144205212,C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)C)C)C)O)O,Inconclusive,21,12.5893,0,84.335248,727.8401885,13,5,17,182.83,764.4346921,3.415,0,0.322033898,2583,0
144205213,CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C,Inactive,0,,0,104.13663,1014.913578,4,0,45,52.6,862.6839114,18.454,0,0.215686275,4376,0
144205214,CC1(C(=O)NC(=O)N(C1=O)C)C2=CCCCC2,Inactive,0,,0,23.005312,229.2137225,5,1,3,66.48,236.1160924,1.18,0,0.212121212,212,0
144205215,CC1(C(=O)NC(=O)N(C1=O)C)C2=CCCCC2,Inactive,0,,0,23.005312,229.2137225,5,1,3,66.48,236.1160924,1.18,0,0.212121212,212,0
144205218,CCN(CC)CCOC(=O)C(c1ccccc1)(c2ccccc2)O,Active,81,15.8489,12,32.184175,326.8754632,4,1,12,49.77,327.1834437,3.445,0,0.142857143,436,0
144205219,CC(C)CCOC(=O)C=Cc1ccc(cc1)OC,Inconclusive,10,31.6228,6,26.65414,257.928156,2,0,10,35.53,248.1412445,4.003,0,0.157894737,353,0
144205220,CC(CN(C)C)C(C)(Cc1ccc(cc1)Cl)O,Active,61,14.1254,6,27.963761,278.2999898,2,1,11,23.47,291.1156697,3.465,0,0.195121951,255,0
144205222,c1ccc(c(c1)C2=NC(C(=O)Nc3c2cc(cc3)Cl)O)Cl,Inconclusive,10,22.3872,12,14.71007,258.0312917,4,2,4,61.69,320.0119329,3.895,0,0.032258065,290,0
144205223,CN1c2c(cc(cc2)Cl)C(=NC(C1=O)O)c3ccccc3,Inactive,0,,12,18.889691,260.1162086,4,1,4,52.9,300.0665553,2.986,0,0.058823529,292,0
144205224,C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3C[C@H]([C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O,Inactive,0,,0,99.099318,872.0009977,19,9,24,282.21,942.4824301,0.637,0,0.314285714,3728,0
144205225,C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O)O,Inactive,0,,0,15.034484,152.717268,6,5,6,110.38,180.0633881,-1.697,0,0.25,108,0
144205226,CCCCNC(=O)NS(=O)(=O)c1ccc(cc1)N,Inactive,0,,6,26.678519,242.8799809,6,3,7,109.67,271.0990624,0.93,0,0.114285714,318,0
144205227,COc1ccc(cc1)/C=C/C(=O)O,Inactive,0,,6,13.80607,171.4482329,2,1,5,46.53,178.0629942,1.824,0,0.043478261,173,0
144205228,CCN(CC)CCSC(=O)C(c1ccccc1)c2ccccc2,Active,85,2.5119,12,32.548175,327.8040339,2,0,11,45.61,327.1656854,4.531,0,0.145833333,421,0
144205229,CCN(CC)CCSC(=O)C(c1ccccc1)c2ccccc2,Active,84,4.4668,12,32.548175,327.8040339,2,0,11,45.61,327.1656854,4.531,0,0.145833333,421,0
144205230,CCN(CC)CCOC(=O)c1ccc(cc1)OCC,Inconclusive,10,15.8489,6,31.913761,271.5613749,3,0,12,38.77,265.1677936,2.995,0,0.19047619,368,0
144205231,CCOC(=O)c1c(sc2c1CCN(C2)Cc3ccccc3)N,Inconclusive,21,15.8489,11,28.33814,285.9830669,4,1,7,83.8,316.1245489,2.423,0,0.142857143,457,0
144205232,C1COc2c([C@]13C(=O)NC(=O)N3)cc(cc2)F,Inactive,0,,6,16.193863,192.0923793,4,2,1,67.43,236.0597204,1.001,0,0.115384615,206,0
144205233,CC(c1cc2ccccc2s1)N(C(=O)N)O,Inactive,0,12.5893,9,16.356484,197.2000766,2,2,4,94.8,236.0619486,0.924,0,0.071428571,211,0
144205234,c1csc(c1)C(=O)c2c(c(c(cc2)OCC(=O)O)Cl)Cl,Inactive,0,,11,15.697656,252.5281969,3,1,8,91.84,329.9520351,3.179,0,0.035714286,346,0
144205235,c1csc(c1)C(=O)c2c(c(c(cc2)OCC(=O)O)Cl)Cl,Inactive,0,,11,15.697656,252.5281969,3,1,8,91.84,329.9520351,3.179,0,0.035714286,346,0
144205236,COc1c(cc2c(c1)ncnc2Nc3cc(c(cc3)F)Cl)OCCCN4CCOCC4,Inconclusive,10,35.4813,16,38.887968,377.4869636,5,1,11,68.74,446.1520965,3.18,0,0.145454545,866,0
144205237,Cc1c(cc(cc1)NC(=O)c2ccc(cc2)CN3CCN(CC3)C)Nc4nccc(n4)-c5cnccc5,Inactive,0,,24,54.936245,526.9834519,11,3,11,149.03,589.2471236,2.2,0,0.103896104,1361,0
144205241,CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@@H]2CCOC2)O)S(=O)(=O)c3ccc(cc3)N,Inactive,0,,12,51.508245,467.8721522,9,3,16,139.57,505.2246568,2.27,0,0.171428571,857,0
144205242,CCOc1ccc(cc1)NC(=C)Nc2ccc(cc2)OCC,Active,61,14.1254,12,29.202554,294.4900275,2,2,10,42.52,298.1681279,4.501,0,0.090909091,539,0
144205243,CCOc1ccc(cc1)NC(=C)Nc2ccc(cc2)OCC,Inconclusive,10,14.1254,12,29.202554,294.4900275,2,2,10,42.52,298.1681279,4.501,0,0.090909091,539,0
144205244,Cc1nnc(s1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)Cn4cnnn4)SC2)C(=O)O,Inactive,0,,10,30.958898,337.0447997,11,2,9,234.93,454.0300139,0.279,0,0.139534884,756,0
144205245,Cc1nnc2n1-c3c(cc(cc3)Cl)C(=NC2)c4ccccc4,Inactive,0,,17,19.251691,255.9323428,3,0,3,43.07,308.0828741,5.5,0,0.057142857,346,0
144205246,CN1[C@H]2CC[C@@H]1[C@H]([C@@H](C2)OC(=O)c3ccccc3)C(=O)OC,Active,41,17.7828,6,32.198554,311.3617212,5,0,7,55.84,339.1237359,2.819,0,0.2,379,0
144205248,CN1[C@@H]2CC[C@H]1CC(C2)OC(c3ccccc3)c4ccccc4,Active,86,2.2387,12,31.226175,304.5145357,2,0,5,12.47,307.1936144,4.281,0,0.1875,413,0
144205251,C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)C[C@@H](C4=CC(=O)C=C[C@]34C)F)O,Inactive,0,,0,32.635589,361.8191586,5,3,8,94.83,378.1842522,0.739,0,0.277777778,513,0
144205252,Cc1cc(no1)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NN3CCCCCC3,Inactive,0,,11,42.464589,394.5955228,8,3,8,142.02,449.17329,2.407,0,0.155172414,961,0
144205253,c1cc(ccc1NC(=O)c2cc(cc(c2O)Br)Br)Br,Inconclusive,10,35.4813,12,14.233656,254.8642011,2,2,6,49.33,446.8105148,5.41,0,0,314,0
144205254,c1ccc(cc1)C(=O)Oc2cccc3c2nccc3,Inactive,0,,16,16.219277,220.3719219,2,0,3,39.19,249.0789786,3.627,0,0,327,0
144205255,COC(=O)c1cnccc1,Inactive,0,,6,11.846449,124.4032712,3,0,3,39.19,137.0476785,0.706,0,0.058823529,90,0
144205258,CC(=CCOc1ccc(cc1)/C=C/C(=O)c2c(cc(cc2)OCC=C(C)C)OCC(=O)O)C,Inactive,0,,12,40.46021,452.7754407,3,1,17,82.06,450.2042387,5.377,0,0.111111111,1016,0
144205259,CCCCN1CCCC[C@H]1C(=O)Nc2c(cccc2C)C,Inactive,0,,6,35.721003,328.2767033,3,1,8,32.34,324.1968412,4.082,0,0.215686275,367,0
144205260,CCN(CCCC(C)Nc1c2ccc(cc2ncc1)Cl)CCO,Inactive,0,,10,41.465796,379.4069357,8,4,15,131.37,433.1438197,1.372,0,0.160714286,512,0
144205261,C([C@H]([C@@H]1[C@@H]([C@@H]2[C@H](O1)O[C@@H](O2)C(Cl)(Cl)Cl)O)O)O,Inactive,0,,0,19.033277,220.5859818,6,3,9,88.38,307.9621211,-0.146,0,0.285714286,237,0
144205263,c1ccc(cc1)C(=O)NCC(=O)O,Inactive,0,,6,12.414863,165.1490084,4,2,4,66.4,179.0582431,0.809,0,0.045454545,159,0
144205264,C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(c4c1cccc4O)O)O)O)C(=O)N)N(C)C)O)O,Inactive,0,,6,30.971796,443.4495476,12,9,11,201.85,496.1693097,-1.705,0,0.142857143,595,0
144205266,CCC1(C(=O)NC(=O)NC1=O)c2ccccc2,Inactive,0,,6,17.312484,213.0408051,5,2,3,75.27,232.0847922,1.317,0,0.103448276,210,0
144205267,Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](CO)O)O)O,Inactive,0,,14,29.06014,332.8920114,6,5,11,161.56,376.1382844,0.576,0,0.14893617,490,0
144205268,CC(C)CC1C(=O)N(C(=S)N1)CC=C,Inactive,0,,0,22.229312,210.5432413,3,1,6,64.43,212.0983341,2.342,0,0.2,161,0
144205269,CC(C)CC1C(=O)N(C(=S)N1)CC=C,Inactive,0,,0,22.229312,210.5432413,3,1,6,64.43,212.0983341,2.342,0,0.2,161,0
144205270,CCCc1nn(c2c1nc([nH]c2=O)-c3c(ccc(c3)S(=O)(=O)N4CCN(CC4)C)OCC)C,Inconclusive,10,14.1254,15,61.685866,584.9921441,13,5,20,253.93,666.231927,-0.351,0,0.166666667,803,0
144205271,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(CC=C)O)CCC4=CCCC[C@H]34,Inactive,0,,0,34.982624,325.8636103,1,1,4,20.23,300.2453156,6.293,0,0.314814815,398,0
144205273,COc1cc2c(ccnc2cc1)[C@@H]([C@H]3CC4CCN3C[C@@H]4C=C)O,Active,62,11.2202,10,31.452968,307.005538,3,1,6,45.59,324.183778,2.604,0,0.1875,483,0
144205274,C1CCC(CC1)NSc2nc3ccccc3s2,Inactive,0,,9,24.031312,223.0006165,2,1,3,78.46,264.0754905,3.462,0,0.181818182,301,0
144205275,C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)C)O,Inactive,0,,0,39.772624,413.7933216,6,2,10,100.9,416.2198887,1.836,0,0.274193548,660,0
144205276,Cc1cc(c(cc1-c2cc(c(cc2C)OI)C(C)C)C(C)C)OI,Inactive,0,,12,37.248968,360.2785384,0,0,13,18.46,549.986576,9.218,0,0.166666667,412,0
144205277,CCCCCCCCCCCCCCCCCC(=O)OCC(C)O,Inactive,0,,0,48.788694,395.5063572,3,1,22,46.53,342.3133952,8.78,0,0.303030303,738,0
144205278,CC1CC(CC(C1)(C)C)OC(=O)C(c2ccccc2)O,Inactive,0,,6,29.110968,282.8001252,3,1,8,46.53,276.1725446,4.229,0,0.227272727,333,0
144205279,C=CCOc1c(cc(cc1)CC(=O)O)Cl,Inactive,0,,6,15.319277,203.9552853,2,1,7,46.53,226.0396719,2.601,0,0.076923077,215,0
144205281,C1CC(=O)Nc2c1ccc(c2)OCCCCN3CCN(CC3)c4c(c(ccc4)Cl)Cl,Active,87,1.7783,12,37.850589,397.675929,4,1,9,44.81,447.1480325,4.611,0,0.175438596,949,0
144205282,CC(C)(C)c1ccc(cc1)CN(C)Cc2cccc3ccccc32,Active,62,7.9433,16,31.496589,326.4998196,1,0,9,3.24,317.2143499,6.566,0,0.137254902,531,0
144205283,C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)C(=NO)c3csc(n3)N)SC1)C(=O)O,Inactive,0,,5,24.945691,317.5921804,8,4,8,211.75,395.0358105,-2.081,0,0.076923077,552,0
144205285,C1C[C@@H](O[C@@H]1CO)n2cnc3c2nc[nH]c3=O,Inactive,0,,9,21.272484,193.358815,4,2,3,93.03,236.0909402,-0.08,0,0.172413793,260,0
144205287,Cc1cnc(s1)NC(=O)C2=C(c3ccccc3S(=O)(=O)N2C)O,Inactive,0,,11,27.885691,278.544892,7,2,5,136.22,351.0347479,1.715,0,0.055555556,417,0
144205288,CCc1nn(c(=O)n1CCOc2ccccc2)CCCN3CCN(CC3)c4cc(ccc4)Cl,Active,88,1,17,47.709831,460.1814186,3,0,12,55.53,505.2011307,5.361,0,0.164179104,1103,0
144205290,Cc1cc(c(cc1)O)[C@H](CCN(C(C)C)C(C)C)c2ccccc2,Active,89,0.4467,12,35.869417,346.5234378,1,1,13,23.47,325.2405646,5.576,0,0.181818182,366,0
144205292,c1cn(cn1)CC(O)(P(=O)(O)O)P(=O)(O)O,Inactive,0,,5,31.10807,189.6866199,8,5,9,172.73,271.9963239,-4.182,0,0.076923077,159,0
144205296,CC1(c2cccn2-c3ccccc3CO1)CN4CCC(CC4)n5c6ccccc6[nH]c5=O,Active,43,11.2202,20,40.083796,389.2526727,2,1,4,55.19,428.2212261,4.09,0,0.15,871,0
144205297,CN1c2ccccc2C(=N[C@@H](C1=O)NC(=O)c3cc4ccccc4[nH]3)c5ccccc5,Inconclusive,10,5.0119,21,28.40014,362.867312,5,2,4,77.56,408.1586259,4.456,0,0.039215686,714,0
144205298,C1COCCN1c2cc3c(cc2C(F)(F)F)[nH]c(=O)c(=O)n3CP(=O)(O)O,Inactive,0,,10,36.897105,313.3101446,5,3,9,134.67,409.0650565,1.089,0,0.142857143,457,0
144205299,C[C@]12CCC(=O)C=C1C[C@H]([C@@H]3[C@]24[C@H](O4)C[C@]5([C@H]3CC[C@@]56CCC(=O)O6)C)C(=O)OC,Inactive,0,,0,41.41821,391.7168629,6,0,5,82.2,414.2042387,1.321,0,0.316666667,600,0
144205300,C[C@@H](C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)O)O)NC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)O,Inactive,0,,0,77.920041,714.8970251,14,8,36,223.26,685.4625786,2.76,0,0.252252252,1640,0
144205301,CN(C)CCc1ccc(cc1)O,Inactive,0,,6,18.378105,170.1374571,1,1,6,23.47,165.1153641,1.525,0,0.148148148,144,0
144205303,C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@H]3C24[C@H]1CCC(O3)(OO4)C)C,Inactive,0,,0,30.756554,259.8850681,5,0,3,53.99,282.1467238,3.039,0,0.333333333,254,0
144205304,CN1CC[C@]23[C@@H]4C(=CC=C2[C@H]1Cc5c3c(c(cc5)OC)O4)OC,Inactive,0,,6,30.685347,288.6830199,2,0,5,30.93,311.1521435,1.642,0,0.204545455,352,0
144205305,COc1c(cc2c(c1)c(=O)[nH]c(=O)[nH]2)OC,Inactive,0,,10,18.00007,189.8755213,0,2,4,84.18,222.0640568,0.738,0,0.076923077,202,0
144205307,C1[C@H]([C@@H]([C@H](C(O1)Nc2ccc(cc2)C(=O)O)O)O)O,Inactive,0,,6,19.932105,233.6876424,7,5,7,119.25,269.0899372,0.328,0,0.147058824,335,0
144205308,c1ccc(cc1)S(=O)(=O)NCCc2ccc(s2)OCC(=O)O,Inactive,0,,11,28.688105,280.3345157,5,2,9,129.32,341.0391646,1.09,0,0.081081081,494,0
144205309,c1ccc(cc1)/C(=C\CCCCC(=O)O)/c2cnccc2,Inactive,0,,12,23.048933,280.8568086,3,1,8,50.19,281.1415788,4.175,0,0.1,389,0
144205310,c1csc(c1)C(=O)c2c(n(c3c2cc(cc3)Cl)C(=O)N)O,Inactive,0,,14,15.774863,241.9234901,3,2,4,113.56,320.0022408,3.197,0,0,291,0
144205311,CC(C)(C(=O)O)Oc1ccc(cc1)C2CCCc3ccccc23,Inactive,0,,12,26.924554,303.5222443,2,1,7,46.53,310.1568946,4.907,0,0.155555556,463,0
144205312,CCCCCCCCCCCC(=O)OC[C@H](C1[C@@H]([C@H](CO1)O)O)O,Inactive,0,,0,41.959038,357.6326248,6,3,18,96.22,346.2355388,4.094,0,0.293103448,669,0
144205313,C1c2ccccc2C(=O)N3N1C(=O)c4ccccc4C3,Inactive,0,,12,17.674484,232.5486821,4,0,0,40.62,264.0898776,2.186,0,0.0625,324,0
144205314,CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)Cc3ccccc3)SC1)C(=O)O,Inactive,0,,6,30.345726,344.0670409,8,2,9,138.31,390.0885573,0.735,0,0.133333333,643,0
144205315,COc1c(ccc(c1)C(=S)N2CCOCC2)O,Inactive,0,,6,23.350105,225.8259864,2,1,5,74.02,253.0772643,1.464,0,0.15625,249,0
144205316,CC(=O)NC(=O)c1ccccc1O,Inactive,0,,6,12.414863,165.1490084,3,2,3,66.4,179.0582431,2.329,0,0.045454545,140,0
144205317,CCCCN1CCCC1C(=O)Nc2c(cc(cc2C)C)C,Inactive,0,,6,34.207796,304.5091769,3,1,9,32.34,288.2201635,3.649,0,0.224489796,391,0
144205318,c1ccc(cc1)CNS(=O)(=O)c2ccc(cc2)N,Inactive,0,,12,21.780898,229.1555871,4,2,5,80.57,262.0775987,1.764,0,0.03125,316,0
144205320,c1cc-2c(C(=O)C(=O)c3c2cccn3)nc1,Inactive,0,,12,11.115242,175.7212023,4,0,0,59.92,210.0429274,0.782,0,0,192,0
144205321,CC=CC=NNC(=O)c1ccncc1,Inactive,0,,6,14.963277,184.2216014,4,1,4,54.35,189.090212,1.841,0,0.04,214,0
144205322,c1ccc(c(c1)N)NC(=O)c2ccc(cc2)N,Inactive,0,,12,14.509691,210.2166379,4,3,4,81.14,227.105862,1.359,0,0,274,0
144205323,CC1(C2CCC1(C[N+](C2)(C)CCC[N+](C)(C)C)C)C,Inactive,0,,0,69.894694,458.9135487,8,0,17,149.62,490.2382583,-1.073,0,0.260273973,284,0
144205324,c1cc(ccc1NC(=O)C=CC(=O)O)S(=O)(=O)Nc2nccs2,Inactive,0,,11,25.337277,279.7591341,8,3,7,162.08,353.0140125,0.205,0,0,511,0
144205325,C[N+](C)(C)CCOC(=O)C(c1ccccc1)(c2ccccc2)O,Inactive,0,,12,31.750968,343.412739,3,1,11,46.53,441.0800916,3.458,0,0.125,378,0
144205326,Cc1ccc(cc1)S(=O)(=O)NC(=O)N[C@@H](C)Cc2ccccc2,Inactive,0,,12,30.61814,304.4932936,5,2,7,83.65,332.1194635,3.162,0,0.093023256,510,0
144205327,CC(C)[N+](C)(C)CC(COc1cccc2ccccc21)O,Inactive,0,,10,32.979382,312.5337111,1,1,11,29.46,323.1652068,3.588,0,0.166666667,383,0
144205328,C1CN(CCC1C(=O)c2ccc(cc2)F)CCCC(=O)c3ccc(cc3)F,Active,91,0.0891,12,31.445761,349.8194061,3,0,9,37.38,371.1696854,4.157,0,0.16,789,0
144205329,Cc1c(cccc1Cl)Nc2c(cccn2)C(=O)O,Inactive,0,,12,15.383277,223.2211721,4,2,6,62.22,262.0509053,3.602,0,0.034482759,245,0
144205330,CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O)O,Inactive,0,,0,38.127038,378.1614499,5,4,17,97.99,354.2406242,3.203,0,0.254237288,612,0
144205331,C1[C@@H]([C@@H]([C@H]([C@@H]1O)/C=C/[C@H](COc2cccc(c2)C(F)(F)F)O)C/C=C\CCCC(=O)O)O,Inactive,0,,6,38.186003,425.8764722,5,4,19,107.22,458.1916233,3.367,0,0.196721311,951,0
144205332,CN1CCN(CC1)C2=Nc3ccccc3Sc4c2cc(cc4)Cl,Active,42,14.1254,12,27.657726,296.9135087,3,0,3,44.14,343.0909963,4.468,0,0.12195122,395,0
144205333,CN1CCN(CC1)C2=Nc3c(Cc4ccccc42)ccc(c3)F,Inconclusive,10,31.6228,12,28.34714,286.5569604,3,0,3,18.84,309.1641259,3.567,0,0.139534884,397,0
144205335,C[C@@H]([C@@H]([C@H]1CNc2c(N1)c(=O)[nH]c(n2)N)O)O,Inconclusive,10,14.1254,6,23.022519,260.4875609,6,6,6,136.29,313.0708448,0.923,0,0.138888889,238,0
144205336,CC[C@@]1(C(=O)N(C(=O)N1)C)c2ccccc2,Inactive,0,,6,19.860898,206.8870371,4,1,4,49.41,218.1055277,1.7,0,0.133333333,183,0
144205337,CN1c2ccccc2C(=O)N(c3ccccc31)CCN(C)C,Inconclusive,10,35.4813,12,31.368554,308.1076288,4,0,6,26.79,331.14514,3.373,0,0.111111111,325,0
144205338,Cc1c(c2ccccc2n1CCN3CCOCC3)C(=O)c4ccc(cc4)OC,Inactive,0,,15,37.173382,351.5108012,3,0,8,43.7,378.1943427,3.555,0,0.148148148,672,0
144205340,c1cc(ccc1C(=O)Oc2cc3c(cc2)cc(cc3)C(=N)N)N=C(N)N,Inactive,0,,16,31.647347,381.7061467,9,5,10,203.32,443.1263398,2.147,0,0.019230769,672,0
144205341,c1ccc(cc1)-c2nc(c(s2)CC(=O)O)-c3ccc(cc3)Cl,Inconclusive,10,2.5119,17,18.096484,271.3879984,3,1,6,78.43,329.0277273,4.105,0,0.029411765,391,0
144205342,CNc1c2CCCCc2nn1C,Inactive,0,,5,19.038105,156.3247662,2,1,3,29.85,165.1265975,1.67,0,0.222222222,114,0
144205343,c1ccc(cc1)C(Cc2cc(c(c(c2)I)O)I)C(=O)O,Inactive,0,,12,21.256484,279.9523832,2,2,8,57.53,493.8875902,4.838,0,0.0625,323,0
144205345,CN1C(C(=O)c2c(S1(=O)=O)cc(s2)Cl)C(=O)Nc3ccccn3,Inactive,0,,11,25.98407,276.4599751,7,1,4,133.06,370.9801255,-0.012,0,0.060606061,417,0
144205346,CCc1c(c2ccccc2o1)C(=O)c3cc(c(c(c3)I)O)I,Inactive,0,,15,23.172484,288.6514351,1,1,7,50.44,517.8875902,5.756,0,0.058823529,367,0
144205347,CC(Cc1ccccc1)NC=O,Inactive,0,,6,15.829691,167.5009984,2,1,4,29.1,163.099714,1.802,0,0.12,146,0
144205348,c1cc2c(c(c(cc2S(=O)(=O)O)I)O)nc1,Inactive,0,,10,17.945242,194.4686022,4,2,4,95.87,350.9062267,1.381,0,0,170,0
144205349,Cc1c(n(c2c1cc(cc2)C(=O)OCCN(C)C)Cc3ccccc3)C,Inconclusive,10,35.4813,15,35.257382,337.7810486,3,0,11,34.47,350.1994281,4.395,0,0.134615385,615,0
144205350,CCC1(C(=O)NC(=O)N(C1=O)C(=O)c2ccccc2)c3ccccc3,Inactive,0,,12,23.963312,309.1006307,6,1,4,83.55,336.111007,3.475,0,0.073170732,445,0
144205351,CCN(CC)CCOc1ccccc1OC,Inactive,0,,6,28.769347,230.8156376,1,0,10,21.7,223.1572289,2.283,0,0.189189189,231,0
144205352,Cc1nc2ccccc2n1Cc3ccc(cc3)Cl,Inactive,0,,15,17.931691,216.9762293,1,0,4,17.82,256.0767261,4.189,0,0.064516129,305,0
144205353,CCOC(=O)/C=C(\C)/C=C/C[C@@H](C)CCCC(C)C,Inactive,0,,0,35.67021,312.2592746,2,0,15,26.3,266.2245802,6.891,0,0.244897959,382,0
144205354,Cc1c(c(ccc1)C)NC(=O)CN2CCCCCC2,Inactive,0,,6,29.834968,269.9172076,3,1,5,32.34,260.1888634,2.475,0,0.209302326,317,0
144205355,c1cc(ccc1C(=O)CCl)Oc2ccc(cc2)C(=O)CCl,Inactive,0,,12,17.790484,274.4804413,2,0,8,43.37,322.0163496,3.731,0,0.060606061,458,0
144205356,CC(C)CC1CN2CCc3cc(c(cc3C2CC1=O)OC)OC,Inactive,0,,6,36.286589,316.032396,2,0,8,38.77,317.1990937,2.648,0,0.24,435,0
144205360,C[C@@H](Cc1ccccc1)N(C)C,Inactive,0,,6,20.564519,178.643215,1,0,6,3.24,163.1360995,2.391,0,0.172413793,131,0
144205363,CCN(CC)S(=O)(=O)c1ccc(cc1)C(=O)O,Inactive,0,,6,25.812105,229.6766871,5,1,8,83.06,257.072179,1.571,0,0.125,231,0
144205364,Cc1c(c(ccc1)C)NC(=O)CN2CCCC2,Inactive,0,,6,25.46214,235.3252384,3,1,5,32.34,232.1575633,1.759,0,0.189189189,258,0
144205365,c1ccc(cc1)-n2cc(c(n2)-c3ccc(cc3)Cl)CC(=O)O,Inactive,0,,17,17.569691,263.8757345,3,1,6,55.12,312.0665553,4.025,0,0.028571429,391,0
144205366,COc1ccc(cc1)C=CC(=O)c2c(cc(cc2)OC)OC,Inactive,0,,12,26.383726,287.4405018,1,0,9,44.76,298.1205091,3.593,0,0.075,481,0
144205367,c1cc(c(cc1S(=O)(=O)N)S(=O)(=O)N)Cl,Inactive,0,,6,19.704449,190.5500748,6,2,5,137.08,269.9535764,-0.438,0,0,145,0
144205368,CC(C)C(C(=O)NC(=O)N)Br,Inactive,0,,0,15.231277,165.9170418,4,2,5,72.19,222.0003897,0.805,0,0.181818182,92,0
144205369,C1CC1NC(=O)/C=C/c2cc(ccc2)F,Inactive,0,,6,15.939484,193.1676091,2,1,4,29.1,205.0902922,2.403,0,0.111111111,232,0
144205370,C1C(=O)N=c2ccc(cc2=C(N1O)c3ccccc3)Cl,Inactive,0,,12,15.383277,242.820224,2,1,3,52.9,286.0509053,3.333,0,0.032258065,275,0
144205371,c1cc(ccc1NC(=O)c2cc(c(s2)Br)Br)Br,Inconclusive,10,25.1189,11,14.327242,232.6274879,2,1,5,57.34,436.7720211,4.029,0,0,277,0
144205372,c1cc(ccc1-c2nc(cs2)CC(=O)O)Cl,Inactive,0,,11,13.723656,198.7779254,3,1,5,78.43,252.9964272,2.54,0,0.041666667,252,0
144205373,CC(=O)Nc1ccc(cc1)CC(=O)O,Inactive,0,,6,14.601277,182.4449931,4,2,5,66.4,193.0738932,0.703,0,0.08,188,0
144205374,CC(C)Cc1ccc(cc1)CC(=O)O,Inactive,0,,6,18.449312,199.8864341,2,1,7,37.3,192.1150298,3.427,0,0.166666667,188,0
144205375,Cc1cc(c(n1-c2ccc(cc2)Cl)C)CC(=O)O,Inconclusive,10,35.4813,11,18.662898,232.1568552,2,1,7,42.23,263.0713064,3.165,0,0.09375,278,0
144205376,C1COCCN1CNC(=O)c2nccnc2,Inactive,0,,6,23.458898,196.925047,6,1,3,67.35,222.1116757,-1.398,0,0.166666667,265,0
144205377,CCOC(=O)Cc1ccc(cc1)-c2ccccc2,Inactive,0,,12,20.365312,237.9045378,2,0,6,26.3,240.1150298,4.133,0,0.088235294,339,0
144205378,CC(C)(C(=O)OCCn1cnc2c1c(=O)n(c(=O)n2C)C)Oc3ccc(cc3)Cl,Inactive,0,,15,37.343347,360.368363,3,0,12,97.35,420.1200475,4.24,0,0.14,766,0
144205379,c1ccc(c(c1)C(=O)NCC(=O)O)I,Inactive,0,,6,14.911656,190.4258101,4,2,5,66.4,304.9548911,1.877,0,0.045454545,172,0
144205380,CC(C)(C)C(=O)NCCCC(=O)O,Inactive,0,,0,21.160519,196.3148432,4,2,9,66.4,187.1208434,0.355,0,0.233333333,154,0
144205381,CCNC(=O)NCc1cc(ccc1)Cl,Inactive,0,,6,16.909691,193.7088263,3,2,5,41.13,212.0716407,2.105,0,0.111111111,197,0
144205382,Cc1c(c(ccc1)C)NC(=O)NC2=CCCN2C,Inactive,0,,6,25.028933,243.6855399,4,2,5,44.37,245.1528122,2.575,0,0.135135135,275,0
144205383,c1ccc2c(c1)N(C=C[N+]2=O)[O-],Inactive,0,,6,9.795242,137.7030986,0,0,1,46.38,162.0429274,0.687,0,0,108,0
144205384,C1C(Oc2ccccc2O1)CN=C(N)N,Inactive,0,,6,18.043691,185.9282868,3,2,4,82.86,207.1007767,0.357,0,0.107142857,218,0
144205385,C1CCC(CC1)(c2ccccc2)N3CCCC3,Inconclusive,10,28.1838,6,27.123761,240.4102207,1,0,2,3.24,229.1830497,3.86,0,0.25,211,0
144205386,C1CCC(CC1)(c2cccs2)N3CCCCC3,Inactive,0,,5,29.403761,244.2597189,1,0,2,31.48,249.1551207,3.28,0,0.275,211,0
144205387,CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,Inactive,0,,0,115.756286,935.4836587,6,0,53,78.9,806.7363409,23.29,0,0.309677419,2972,0
144205388,CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,Inactive,0,,0,33.75421,326.9188006,2,1,15,37.3,278.2245802,7.538,0,0.22,521,0
144205390,C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)/C)/C)/C=C/C=C(/C(=O)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)\C,Inactive,0,,0,87.209248,907.3912599,24,14,38,391.2,976.3787529,-1.214,0,0.212121212,4172,0
144205391,C1CN(CCC1C2(CCC(=O)NC2=O)c3ccccc3)Cc4ccccc4,Active,42,14.1254,12,32.979382,353.6205745,4,1,4,49.41,362.1994281,3.466,0,0.169811321,608,0
144205392,c1ccc(cc1)CN=Cc2ccccc2O,Inconclusive,10,15.8489,12,15.531691,205.5191021,1,1,4,32.59,211.099714,2.884,0,0.034482759,269,0
144205393,CCN(CC)CCC(=O)N1c2ccccc2Sc3c1cc(cc3)C(F)(F)F,Inconclusive,10,15.8489,12,33.764347,344.6470119,3,0,11,48.85,394.132669,4.611,0,0.145833333,496,0
144205394,C1CN(CCN1CCC(=O)N2c3ccccc3Sc4c2cc(cc4)C(F)(F)F)CCO,Inconclusive,10,15.8489,12,39.023968,386.6695094,5,1,10,72.32,451.1541327,2.699,0,0.163636364,801,0
144205395,CN1CCCC(C1)CN2c3ccccc3Sc4ccccc42,Active,42,12.5893,12,30.290554,290.6381241,2,0,3,31.78,310.1503697,4.681,0,0.159090909,360,0
144205396,CCCOc1cc2c(cc1)nc(s2)NC(=O)OC,Inactive,0,,9,24.354898,223.2862879,4,1,7,88.69,266.0725133,2.052,0,0.125,326,0
144205397,COc1nccnc1NS(=O)(=O)c2ccc(cc2)N,Inactive,0,,12,24.150484,225.347365,6,2,6,115.58,280.0630112,0.765,0,0.032258065,304,0
144205398,CN1CCN(CC1)CCC(=O)N2c3ccccc3Sc4c2cc(cc4)C(F)(F)F,Inconclusive,10,14.1254,12,36.837554,360.5832981,4,0,8,52.09,421.143568,3.408,0,0.156862745,653,0
144205399,CCN(CC)CCOc1ccccc1C(=O)CCc2ccccc2,Active,86,1.122,12,34.370589,335.3812211,2,0,12,29.54,325.2041791,4.211,0,0.156862745,525,0
144205400,CCN(CC)CCOc1cc2c(cc1)nc(s2)N(C)C,Inactive,0,,9,34.619761,271.2270073,3,0,11,56.84,293.1561834,2.754,0,0.186046512,384,0
144205401,CCN(CC)CCC(=O)N1c2ccccc2Sc3c1cc(cc3)Cl,Active,41,14.1254,12,30.575347,324.3594185,3,0,8,48.85,360.106312,4.308,0,0.133333333,416,0
144205402,C1CCC(CC1)(C#N)N2CCCCC2,Inactive,0,,0,24.50414,208.1159598,2,0,1,27.03,192.1626486,2.001,0,0.323529412,160,0
144205403,COc1c(c(c(cc1)C=NNC(=O)c2ccncc2)C(=O)O)OC,Inactive,0,,12,24.126105,291.9925811,6,2,9,110.11,329.1011706,1.919,0,0.051282051,504,0
144205404,C1CC2CN(CCN2C1)CCCC(=O)c3ccc(cc3)F,Inactive,0,,6,31.264761,280.9242924,3,0,6,23.55,290.1794416,2.287,0,0.227272727,471,0
144205405,C1CN2CCC1C(C2)C(c3ccccc3)(c4ccccc4)O,Active,84,3.5481,12,27.123761,287.2185511,2,1,4,23.47,293.1779644,3.49,0,0.177777778,313,0
144205406,c1ccc(cc1)P(=O)(CC(=O)NN)c2ccccc2,Inactive,0,,12,24.474105,245.1333424,4,2,5,82,274.0871144,1.553,0,0.029411765,244,0
144205407,CC(CNC(=O)c1cnccc1)NC(=O)c2cnccc2,Inactive,0,,12,23.367312,261.9591353,6,2,6,83.98,284.1273258,0.6,0,0.081081081,445,0
144205408,c1ccc(cc1)Nc2ncnc(n2)N,Inactive,0,,12,13.798863,156.8724518,5,2,3,76.72,187.0857953,0.75,0,0,189,0
144205409,C1CN2CCC1C(C2)OC(=O)c3ccccc3,Inactive,0,,6,23.438519,220.7622462,3,0,3,29.54,231.1259288,2.376,0,0.205882353,272,0
144205410,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C(C(=O)CC[C@]34C)Cl,Inconclusive,10,35.4813,0,30.894589,315.2729356,2,1,4,37.3,322.1699578,3.79,0,0.326530612,366,0
144205411,Cc1cc2c(cc1)NC3C2CN(CC3)C,Inactive,0,,6,22.317726,199.519027,2,1,2,15.27,202.1469986,1.859,0,0.212121212,186,0
144205412,C1CCN(CC1)CC2CCCCC2=O,Inactive,0,,0,25.895347,208.545885,2,0,2,20.31,195.1623143,1.507,0,0.314285714,187,0
144205413,COc1cc(cc(c1OC)OC)C(=S)N2CCOCC2,Inactive,0,,6,31.554933,269.2081823,2,0,8,72.25,297.1034791,1.7,0,0.179487179,317,0
144205414,C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)O)O,Inactive,0,,0,14.76407,122.7803559,4,2,2,58.92,146.0579088,-1.86,0,0.3,80,0
144205415,CCOc1ccc(cc1)NC(=S)Nc2ccc(cc2)OCC,Inactive,0,,12,28.15614,295.7030669,2,2,10,74.61,316.1245489,3.933,0,0.095238095,539,0
144205416,CCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C,Inactive,0,,0,54.119522,479.175482,3,0,13,43.37,442.3446953,8.611,0,0.320512821,1034,0
144205417,CC1=C(C(=O)C(=C(C1=O)OC)OC)CCCCCCCCCCO,Inactive,0,,0,38.54421,358.2290066,5,1,16,72.83,338.2093241,3.865,0,0.240740741,592,0
144205418,C1CC(=O)N[C@@H]1C(=O)N2CSC[C@H]2C(=O)O,Inactive,0,,0,20.912484,207.2614781,6,2,3,112.01,244.0517779,-1.007,0,0.214285714,209,0
144205419,COc1c(cc(cc1)Cc2cnc(nc2N)N)OC,Inactive,0,,12,22.643312,232.6400835,4,2,8,96.28,260.1273258,0.868,0,0.085714286,331,0
144205421,Cc1cnc(c[n+]1[O-])C(=O)O,Inactive,0,,6,10.455242,126.8942735,3,1,4,77.13,154.0378421,-2.064,0,0.058823529,99,0
144205422,CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O,Inactive,0,,0,88.636869,731.4353037,14,5,25,193.91,733.4612412,1.141,0,0.296610169,1197,0
144205423,C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)OC3CC[C@]4([C@@H](C3)CC[C@@H]5[C@@H]4CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)C)C)O)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC(=O)C,Inactive,0,,0,104.159732,903.9565083,19,7,25,268.05,968.4980802,2.618,0,0.3125,3842,0
144205424,CCN(CC)CCCC(C)Nc1cc(nc2c1ccc(c2)Cl)C=Cc3ccccc3Cl,Active,42,14.1254,16,38.689417,428.1669707,3,1,15,28.16,455.1895034,7.191,0,0.14516129,791,0
144205425,CCN(c1cccc(c1)-c2ccnc3c(cnn23)C#N)C(=O)C,Inactive,0,,15,23.296105,270.228262,5,0,5,74.29,305.1276601,2.028,0,0.078947368,417,0
144205426,C1CN(CCN1Cc2ccccc2)C(=O)c3cc4ccccc4o3,Inactive,0,,15,28.69814,290.8326206,3,0,3,36.69,320.1524779,2.978,0,0.113636364,583,0
144205427,CCOc1cc(c(cc1C(=O)NCC2CN(CCO2)Cc3ccc(cc3)F)Cl)N,Inconclusive,10,15.8489,12,47.342831,541.0417134,12,6,20,208.95,613.1838502,0.684,0,0.146666667,763,0
144205428,C1CSC2=NC(=O)C(C(=O)N21)Cc3ccc(cc3)Cl,Inactive,0,,6,19.941277,242.9101962,4,0,3,75.04,294.0229763,1.843,0,0.133333333,326,0
144205429,C1CN=C(N1)Nc2c(ccc3nsnc32)Cl,Inactive,0,,9,16.725656,180.8725436,5,2,3,90.44,253.0188939,2.247,0,0.083333333,207,0
144205430,CN(C)CCOc1ccc(cc1)/C(=C(/CCCl)\c2ccccc2)/c3ccccc3,Active,82,10,18,46.545452,563.0707278,8,4,21,144.6,597.2129448,4.6,0,0.115384615,669,0
144205431,CC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)CC[C@@]43C)F)O)C)OC(=O)C,Inactive,0,,0,39.882417,396.4111278,5,1,9,80.67,406.2155523,1.721,0,0.3,555,0
144205432,c1ccc2c(c1)C(=O)C(C2=O)c3ccc(cc3)F,Inactive,0,,12,12.957863,211.6831946,2,0,2,34.14,240.0586577,2.885,0,0.037037037,275,0
144205433,C[C@H](CCCC(C)C)[C@H]1CC(=O)C2=C3CC[C@H]4C[C@H](CC[C@@]4([C@H]3CC[C@]12C)C)O,Inactive,0,,0,49.059108,438.4297448,2,1,11,37.3,400.3341306,7.99,0,0.328767123,686,0
144205434,CCOc1cc(cc(c1OCC)OCC)-c2nccc3cc(c(cc32)OC)OC,Inactive,0,,16,40.416589,370.4509531,1,0,14,59.04,397.188923,4.641,0,0.142857143,602,0
144205435,c1nc2c(c(n1)N)ncn2CCOCP(=O)(O)O,Inactive,0,3.9811,9,28.752484,199.8375448,8,3,8,146.19,273.0626905,-2.108,0,0.1,302,0
144205436,CCC1Nc2cc(c(cc2S(=O)(=O)N1)S(=O)(=O)N)Cl,Inconclusive,10,35.4813,6,27.150484,241.0783301,7,3,5,135.12,324.9957755,0.343,0,0.096774194,259,0
144205437,Cc1c(oc(n1)-c2ccc(cc2)Cl)COC(C)(C)C(=O)O,Inactive,0,,11,24.021312,267.0332933,4,1,10,72.56,309.0767857,2.713,0,0.135135135,395,0
144205438,CN1CCC(CC1)OC(=O)C(Oc2ccc(cc2)Cl)Oc3ccc(cc3)Cl,Active,87,1,12,32.483347,353.7313668,3,0,10,48,409.0847635,5.247,0,0.145833333,578,0
144205439,CC([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)O)C)C)O,Inactive,0,,0,39.355452,339.9267544,2,2,6,40.46,320.2715304,6.406,0,0.355932203,416,0
144205440,CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC(=C)[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C,Inactive,0,,0,39.772624,410.8723941,4,0,8,60.44,396.2300595,3.795,0,0.262295082,563,0
144205441,CC(c1ccccc1)NNC(=O)c2ccccc2,Inactive,0,,12,18.449312,233.8118469,3,2,5,41.13,240.1262631,4.039,0,0.058823529,326,0
144205442,Cc1c(c(=O)oc2c1ccc(c2)OP(=O)(OCCCl)OCCCl)Cl,Inconclusive,10,25.1189,10,33.624898,320.1068495,3,0,12,84.78,413.9593578,4.233,0,0.131578947,457,0
144205443,C1COCCN1CCCc2ccc(cc2)COc3ccccc3,Active,42,12.5893,12,33.142175,308.3652365,2,0,7,21.7,311.188529,3.514,0,0.166666667,611,0
144205444,CCOc1ccc(cc1)N=Nc2c(cc(cc2)N)N,Inactive,0,,12,19.407312,238.5093827,4,2,7,85.99,256.1324111,2.844,0,0.057142857,389,0
144205445,C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@]2([C@H]([C@H]([C@@H](O2)O)O)O)CO)O)O)O)O,Inactive,0,,0,27.61214,270.7918659,11,8,12,189.53,328.1005615,-3.14,0,0.261904762,325,0
144205446,c1ccc(cc1)C(c2ccccc2)C(=O)C3C(=O)c4ccccc4C3=O,Inactive,0,,18,20.365312,318.971446,3,0,4,51.21,340.1099444,3.857,0,0.047619048,457,0
144205447,c1c(cc(c(c1Cl)O)S(=O)c2cc(cc(c2O)Cl)Cl)Cl,Inactive,0,,12,12.617242,259.5005798,1,2,8,76.74,369.8791758,4.722,0,0,269,0
144205448,c1c(oc(c1)[N+](=O)[O-])/C=N/NC(=O)c2cc(cc(c2O)[N+](=O)[O-])[N+](=O)[O-],Inactive,0,,11,14.954449,277.3266111,3,2,10,204.25,365.0243768,3.852,0,0,563,0
144205449,c1cc(ccc1Oc2c(cc(cc2)NC(=O)c3cc(cc(c3O)I)I)Cl)Cl,Inactive,0,,18,23.579277,359.3893827,2,2,9,58.56,624.8205446,7.877,0,0,669,0
144205450,c1ccc2c(c1)C(=O)C(C2=O)c3ccc(cc3)Cl,Inactive,0,,12,12.174863,220.8267036,2,0,2,34.14,256.0291072,3.346,0,0.037037037,275,0
144205451,CC(=O)Nc1ccc(cc1)OCCOCCOc2ccc(cc2)NC(=O)C,Inactive,0,,12,35.220968,352.8162181,5,2,12,85.89,372.1685219,1.982,0,0.117647059,864,0
144205453,COc1ccc(cc1)C(=O)/C(=C\C(=O)O)/Br,Inactive,0,,6,14.960863,214.1816045,3,1,7,63.6,283.9684209,2.191,0,0.04,236,0
144205454,CCc1ncnc2cc(c(cc21)OC)OC,Inactive,0,,10,21.776898,195.9870371,2,0,6,44.24,218.1055277,1.214,0,0.133333333,202,0
144205455,CCOC(=O)NC(C(Cl)(Cl)Cl)O,Inactive,0,,0,13.539656,175.4005668,4,2,9,58.56,234.9569762,1.605,0,0.2,120,0
144205456,c1ccc(cc1)Cc2ccc(cc2)OC(=O)N,Inactive,0,,12,16.425691,214.3093288,2,1,4,52.32,227.0946287,2.895,0,0.033333333,300,0
144205457,Cc1nc2c(cc1)c(cc(c2O)Br)Br,Inactive,0,12.5893,10,11.552449,180.1753189,1,1,4,33.12,314.889438,3.63,0,0.047619048,143,0
144205458,Cc1c(c2ccccc2c(c1)OC(=O)C)OC(=O)C,Inactive,0,,10,21.052898,238.1890066,2,0,7,52.6,258.0892089,3.084,0,0.090909091,261,0
144205459,CCN(CC)CCOc1ccc(cc1)-c2nc3c(s2)ccc(c3)Cl,Active,44,5.0119,15,32.386554,337.226945,2,0,10,53.6,396.0829897,5.252,0,0.127659574,592,0
144205460,CN(Cc1ccccc1)Cc2ccccc2,Inactive,0,,12,20.564519,216.6613187,1,0,5,3.24,211.1360995,3.483,0,0.090909091,263,0
144205461,CCCC(=O)OC(C(Cl)(Cl)Cl)P(=O)(OC)OC,Inactive,0,,0,31.708898,253.6994672,5,0,14,71.64,325.9644432,2.089,0,0.225806452,198,0
144205462,c1cnccc1C(=O)NNCNNC(=O)c2ccncc2,Inactive,0,,12,19.860898,249.3606865,8,4,6,108.04,286.1178237,1.029,0,0.028571429,486,0
144205463,COc1ccc(c2ccccc21)C(=O)CCC(=O)O,Inactive,0,,10,19.136898,238.1890066,3,1,7,63.6,258.0892089,2.45,0,0.090909091,298,0
144205464,c1c(c(=O)[nH]c(=O)[nH]1)N(CCCl)CCCl,Inactive,0,,6,18.081277,207.6513705,1,2,7,68.96,251.022832,1.56,0,0.153846154,179,0
144205466,Cc1ccc(cc1)C(=O)c2c(cc(cc2)OC)O,Inconclusive,10,25.1189,12,18.178898,229.3987799,1,1,6,46.53,242.0942943,3.951,0,0.0625,306,0
144205467,c1ccc(c(c1)C(=O)Nc2ccc(cc2)O)O,Inactive,0,,12,13.643277,205.8035708,2,3,4,69.56,229.0738932,2.61,0,0,276,0
144205468,CC1CC(CC(C1)(C)C)O,Inactive,0,,0,19.677726,160.6540883,1,1,4,20.23,142.1357652,2.951,0,0.321428571,70,0
144205469,CCOC(=S)SSC(=S)OCC,Inactive,0,,0,19.32407,198.6759987,2,0,9,133.24,241.9563636,1.806,0,0.181818182,148,0
144205470,Cc1ccc(cc1)C(C)(C)c2ccc(cc2)C,Inactive,0,,12,21.86414,240.2565277,0,0,6,0,224.1565006,6.208,0,0.135135135,262,0
144205471,C1Cc2c(ccc(c2C1)Cl)O,Inactive,0,,6,10.258863,144.6993213,0,1,2,20.23,168.0341926,2.709,0,0.15,92,0
144205472,c1ccc2c(c1)C(=O)C(C2=O)c3ccc(cc3)Br,Inactive,0,,12,13.044863,224.8992548,2,0,2,34.14,299.9785916,3.522,0,0.037037037,275,0
144205473,CCCCCCOC(=O)c1cnccc1,Inactive,0,,6,22.778519,210.8831943,3,0,8,39.19,207.1259288,3.194,0,0.1875,254,0
144205474,CCCC(C)(COC(=O)N)COC(=O)NC1CC1,Inactive,0,,0,29.798554,255.6333253,6,2,11,90.65,258.1579572,1.765,0,0.25,281,0
144205475,CC(=NCc1ccccc1)c2ccccc2O,Inactive,0,,12,17.718105,222.8150867,1,1,5,32.59,225.1153641,3.065,0,0.0625,282,0
144205477,CN1C(=O)CN2CCc3ccccc3C2c4c1ccc(c4)Cl,Inconclusive,10,14.1254,12,23.922519,276.1979511,3,0,2,23.55,312.1029408,2.674,0,0.128205128,316,0
144205478,CCOC(=O)c1cc(nc2c1cc(cc2)C)-c3ccccc3,Inconclusive,10,31.6228,16,22.778519,272.2598758,3,0,6,39.19,291.1259288,4.95,0,0.076923077,364,0
144205479,C1C(COC(O1)C(Cl)(Cl)Cl)(CO)CO,Inactive,0,,0,17.117277,198.0660025,4,2,8,58.92,263.9722919,0.416,0,0.28,150,0
144205480,C1CCN(C1)CCN2c3ccccc3Sc4ccccc42,Active,42,15.8489,12,28.10414,273.3421394,2,0,3,31.78,296.1347196,4.449,0,0.146341463,348,0
144205481,CNC(=O)Oc1ccccc1C(=O)Nc2ccccc2,Inactive,0,,12,20.456898,248.7558416,4,2,5,67.43,270.1004423,2.418,0,0.029411765,348,0
144205482,C1CC(=Cc2cccs2)C(=O)C(=Cc3cccs3)C1,Inactive,0,,10,20.822898,253.7759005,1,0,2,73.55,286.0486071,2.625,0,0.090909091,325,0
144205483,c1ccc(cc1)C=Cc2ccncc2,Inactive,0,,12,13.345277,179.4328907,1,0,2,12.89,181.0891494,3.404,0,0,212,0
144205484,CC(=O)Nc1ccc(cc1)OC(=O)C,Inactive,0,,6,16.517277,182.4449931,3,1,5,55.4,193.0738932,1.061,0,0.08,188,0
144205485,C1N(CSC(=S)N1Cc2ccccc2)Cc3ccccc3,Inconclusive,10,15.8489,12,27.057726,284.2751789,2,0,4,63.87,314.0911406,4.199,0,0.102564103,419,0
144205486,CN1CCCC(C1)OC(=O)C(c2ccccc2)(c3ccccc3)O,Inconclusive,10,10,12,29.997761,314.5190045,4,1,7,49.77,325.1677936,3.142,0,0.14893617,410,0
144205487,C1CC(=O)N[C@@H]1C(=O)N[C@H]2C[C@@H]2c3ccccc3,Inactive,0,,6,20.727312,229.1225477,4,2,3,58.2,244.1211778,0.886,0,0.176470588,337,0
144205488,CCN1CCCC1=O,Inactive,0,,0,14.963277,117.126436,2,0,2,20.31,113.084064,0.253,0,0.263157895,51,0
144205489,C1CC(=O)N[C@@H]1C(=O)O,Inactive,0,,0,10.228449,114.774446,4,2,2,66.4,129.0425931,-0.827,0,0.1875,68,0
144205490,[C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)O)C(=O)N)O)O,Inactive,0,,0,14.239277,161.0775695,7,5,5,133.24,193.0586371,-1.839,0,0.208333333,119,0
144205491,CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C,Inactive,0,,0,70.281866,614.0537485,19,0,29,238.09,678.200729,0.069,0,0.235294118,1047,0
144205492,C1C[C@H](N(C1)C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]3CCC(=O)N3)C(=O)N,Inactive,0,,5,32.502554,322.6455525,9,4,6,150.28,362.1702532,-2.539,0,0.1875,484,0
144205493,Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(=O)(O)O,Inconclusive,10,12.5893,11,47.718933,343.8627484,10,4,14,216.83,460.0138209,-1.567,0,0.108695652,614,0
144205494,Cc1c2c(cc(c1)O)CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C,Inactive,0,,6,52.203522,449.6062035,0,1,19,29.46,402.3497807,10.979,0,0.28,875,0
144205495,CCCCC(CC)COC(=O)C=Cc1ccc(cc1)OC,Inconclusive,10,35.4813,6,33.213382,309.8161099,2,0,13,35.53,290.1881947,5.499,0,0.191489362,472,0
144205496,CCOc1c(ccc(c1)NC(=O)C)C(=O)OC,Inactive,0,,6,22.806105,225.827189,4,1,8,64.63,237.100108,1.55,0,0.125,227,0
144205497,CCC(Cc1c(c(c(cc1I)I)O)I)C(=O)O,Inactive,0,,6,23.753277,267.2110812,2,2,10,57.53,571.7842382,5.278,0,0.142857143,207,0
144205498,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3c(oc4cc(cc(c4c3=O)O)O)-c5cc(c(cc5)O)O)O)O)O)O)O)O,Inactive,0,,16,43.33421,511.5177077,9,10,17,269.43,610.1533849,0.877,0,0.164383562,1237,0
144205499,CN(C)S(=O)(=O)c1ccc(cc1)OP(=S)(OC)OC,Inactive,0,,6,38.035312,262.1436654,5,0,10,115.35,325.0207512,2.266,0,0.114285714,291,0
144205500,CC(C)(C)OC(=O)c1c2[C@@H]3CCCN3C(=O)c4c(-n2cn1)cccc4Br,Inactive,0,,11,32.26614,326.1437006,5,0,7,64.43,417.0688036,5.038,0,0.173913043,440,0
144205501,CN1C(=S)CN=C(c2c1ccc(c2)Cl)c3ccccc3,Inactive,0,,12,19.071691,261.0447793,2,0,3,47.69,300.0487971,3.972,0,0.060606061,279,0
144205502,COc1c(c(cc(c1)S(=O)(=O)N)C(=O)NCC2CCCN2CC=C)OC,Inconclusive,10,35.4813,6,40.576175,349.2434246,6,2,11,119.34,383.1514919,0.459,0,0.156862745,514,0
144205503,C1CCN(CC1)CC2COc3ccccc3O2,Inactive,0,,6,26.582933,223.3987049,1,0,2,21.7,233.1415788,2.128,0,0.222222222,291,0
144205504,Cc1ccccn1,Inconclusive,10,35.4813,6,8.972449,92.16329186,1,0,1,12.89,93.05784922,1.085,0,0.071428571,45,0
144205505,CCC(c1ccccc1)C(=O)OCCOCCN(CC)CC,Inactive,0,,6,50.092659,489.403906,11,4,24,170.9,499.2417464,0.815,0,0.194444444,484,0
144205506,CN1CCN(CC1)c2nnc3c(c2)N(c4ccccc4O3)C,Inactive,0,,12,29.946933,262.0216534,5,0,3,44.73,297.1589602,2.722,0,0.146341463,447,0
144205507,C1CC1C(=O)Nc2cc(c(cc2)Cl)Cl,Inactive,0,,6,12.296863,185.5666752,2,1,4,29.1,229.0061193,2.726,0,0.130434783,186,0
144205508,c1ccc(c(c1)/C=N/NC(=O)c2ccncc2)O,Inactive,0,,12,14.963277,216.3704059,4,2,4,74.58,241.0851266,2.336,0,0,330,0
144205509,Cc1ccc(cc1)S(=O)(=O)NC(=O)NC2CCCCC2,Inactive,0,,6,30.61814,271.4147158,5,2,4,83.65,296.1194635,3.52,0,0.175,381,0
144205510,CCOc1cc2c(c3c(cc(cc3)N)nc2cc1)N,Inactive,0,,14,26.101761,323.0774678,7,5,9,131.69,361.1637708,1.126,0,0.081632653,326,0
144205511,c1cc(ccc1NC(=O)CCC(=O)O)S(=O)(=O)N,Inactive,0,,6,21.510484,229.5312307,7,3,7,134.94,272.0466925,-0.895,0,0.066666667,305,0
144205512,CC(C)Cc1nnc(s1)NS(=O)(=O)c2ccc(cc2)OC,Inactive,0,,11,31.236519,270.0880568,5,1,9,117.8,327.0711334,3.47,0,0.131578947,422,0
144205513,CC(C)Cc1nnc(s1)NS(=O)(=O)c2ccc(cc2)OC,Inactive,0,,11,31.236519,270.0880568,5,1,9,117.8,327.0711334,3.47,0,0.131578947,422,0
144205514,CCOC(=O)c1ccc(cc1)O,Inactive,0,,6,13.80607,156.7887069,2,1,5,46.53,166.0629942,1.975,0,0.090909091,140,0
144205515,c1csc(c1)C(=O)Nc2ncc(s2)[N+](=O)[O-],Inactive,0,,10,14.220035,180.9716749,3,1,4,141.61,254.977233,0.514,0,0,240,0
144205516,COc1c(cc(cc1)/C=N/NC(=O)c2ccncc2)OC,Inactive,0,,12,23.168105,259.7526018,4,1,7,72.81,285.1113413,2.304,0,0.055555556,443,0
144205517,COc1cc2c(cc1)nc(s2)NC(=O)Nc3ccccc3,Inactive,0,,15,22.005691,246.2149405,4,2,4,91.49,299.0728477,2.306,0,0.029411765,452,0
144205519,Cc1c(c2ccccc2n1CCC(=O)O)Cn3ccnc3,Inactive,0,,14,24.822519,247.6383597,3,1,7,60.05,283.1320768,2.164,0,0.105263158,344,0
144205520,Cc1cc(nc(n1)O[C@H](C(=O)O)C(c2ccccc2)(c3ccccc3)OC)C,Inactive,0,,18,31.480554,350.0885846,5,1,11,81.54,378.1579572,3.673,0,0.1,470,0
144205521,CN1CCC(C(C1)C(=O)c2ccc(cc2)F)(c3ccc(cc3)F)O,Active,41,14.1254,12,26.114933,300.5679109,3,1,7,40.54,331.1383853,3.142,0,0.139534884,454,0
144205522,c1cc2c(ccc(c2nc1)O)[N+](=O)[O-],Inactive,0,,10,9.135242,150.2528512,1,1,3,76.26,190.0378421,1.611,0,0,141,0
144205523,C1CN(CC1c2ccccc2)CCC(=O)c3cc4c(cc3)OCCO4,Active,41,15.8489,12,31.913761,319.4585304,2,0,5,38.77,337.1677936,2.82,0,0.166666667,650,0
144205524,CCc1nnc(s1)NS(=O)(=O)c2ccc(cc2)N,Inactive,0,,11,23.194484,220.4066364,6,2,6,134.59,284.0401676,1.661,0,0.066666667,309,0
144205525,c1ccc(cc1)NS(=O)(=O)c2ccc(cc2)N,Inactive,0,,12,19.594484,211.8596025,4,2,4,80.57,248.0619486,1.898,0,0,268,0
144205526,CN1CCN(CC1)C(=O)C2CCCCC2,Inactive,0,,0,28.968554,219.5426452,3,0,2,23.55,210.1732133,1.408,0,0.297297297,217,0
144205527,CCOC(=O)c1c(n(c2c1cc(cc2)O)C)C,Inactive,0,,9,21.252105,211.0764882,2,1,7,51.46,233.1051933,2.586,0,0.125,217,0
144205529,CCC(C(=O)N[C@H]1[C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)O)Oc3ccccc3,Inactive,0,,6,33.760554,340.5497316,6,2,10,121.24,378.1249428,2.246,0,0.1875,562,0
144205530,c1ccc(c(c1)/C=N/NC(=O)c2ccncc2)OCC(=O)O,Inactive,0,,12,20.023691,265.9063698,6,2,7,100.88,299.0906059,2.039,0,0.028571429,464,0
144205532,CCN(CC)CCOC(=O)C(C)(c1ccccc1)c2ccccc2,Active,85,3.5481,12,34.370589,335.3812211,3,0,12,29.54,325.2041791,4.846,0,0.156862745,436,0
144205533,C1CCN(C1)CC#CC(c2ccccc2)(c3ccccc3)O,Active,40,22.3872,12,24.937347,294.3020924,2,1,4,23.47,291.1623143,3.73,0,0.139534884,385,0
144205534,C1CN(CCN1Cc2cc3c(cc2)OCO3)CC(=O)N4c5ccccc5Sc6ccccc64,Active,86,2.5119,18,40.340175,402.9187045,4,0,4,70.55,459.1616627,3.524,0,0.120689655,977,0
144205535,c1cc(cc(c1)S(=O)(=O)NCCNS(=O)(=O)c2cccc(c2)[N+](=O)[O-])[N+](=O)[O-],Inactive,0,,12,32.088898,334.422559,6,2,11,195.38,430.0253054,1.316,0,0.047619048,684,0
144205536,C1[C@@H]2C=C[C@H]1[C@H]3[C@@H]2C(=O)NC3=O,Inactive,0,,0,12.414863,147.8187817,3,1,0,46.17,163.0633285,-0.003,0,0.238095238,112,0
144205537,CCCOC(=O)c1ccc(cc1)N,Inactive,0,,6,16.425691,176.2912251,3,1,6,52.32,179.0946287,1.922,0,0.115384615,172,0
144205538,CC(C)COC(=O)c1ccc(cc1)N,Inactive,0,,6,18.612105,193.5872097,3,1,7,52.32,193.1102787,2.219,0,0.137931034,189,0
144205539,Cc1c(c(ccc1)C)NC(=O)c2ccccc2C(=O)O,Inactive,0,,12,18.974105,255.055066,4,2,6,66.4,269.1051933,3.06,0,0.057142857,302,0
144205540,C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C,Inactive,0,,0,48.101108,448.1497448,2,2,12,40.46,400.3341306,7.931,0,0.287671233,695,0
144205541,C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C,Inconclusive,10,35.4813,0,48.101108,456.9399715,3,3,13,60.69,416.3290453,6.745,0,0.283783784,724,0
144205542,C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1CC[C@@H]/2[C@@]1(CCC\C2=C/C=C\3/C[C@H](CCC3=C)O)C,Inactive,0,,0,48.101108,456.9399715,3,3,13,60.69,416.3290453,6.69,0,0.283783784,722,0
144205544,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,Inactive,0,,0,33.75421,356.2378524,2,1,15,37.3,302.2245802,8.022,0,0.173076923,639,0
144205545,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O,Inactive,0,,0,35.940624,388.193363,2,1,16,37.3,328.2402303,8.833,0,0.160714286,769,0
144205546,COc1c(c(c(cc1)CCN(CCc2c(c(c(cc2)OC)OC)OC)C(=O)C(c3ccccc3)C4=NCCc5cc(c(cc54)OC)OC)OC)OC,Inconclusive,10,25.1189,24,73.573143,700.2722002,3,0,25,106.51,748.3126588,6.053,0,0.147058824,1469,0
144205548,Cc1c(ccc2c1c(nc(n2)N)N)CNc3cc(c(c(c3)OC)OC)OC,Inconclusive,10,35.4813,16,37.411382,398.9761814,5,3,12,117.54,477.1101227,3.712,0,0.089285714,621,0
144205549,CN1CCC(CC1)Nc2ncc3c(n2)c(ncn3)Nc4cc(c(cc4)F)Cl,Active,42,12.5893,16,34.000347,362.4576786,7,2,7,78.86,459.0908049,3.397,0,0.12,668,0
144205550,C[C@@H]1[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N(CC(=O)N([C@H](C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)c3c4c(c(cc3)C)oc-5c(c(=O)c(c(c5n4)C(=O)N[C@H]6[C@H](OC(=O)[C@@H](N(C(=O)CN(C(=O)[C@@H]7CCCN7C(=O)[C@H](NC6=O)C(C)C)C)C)C(C)C)C)N)C,Inactive,0,,14,127.397802,1206.024329,26,5,25,359.98,1254.628475,4.439,0,0.215909091,4148,0
144205553,CN(C)CC[C@@H](c1ccc(cc1)Br)c2ccccn2,Active,61,12.5893,12,31.649761,369.2296104,6,2,12,90.73,434.0841193,2.998,0,0.1,279,0
144205555,C=CCN(c1c(cccc1Cl)Cl)C2=NCCN2,Inconclusive,21,7.9433,6,19.011691,230.7254795,3,1,6,27.63,269.0486528,3.86,0,0.1,200,0
144205556,C1CN(CCN1CC/C=C\2/c3ccccc3Sc4c2cc(cc4)C(F)(F)F)CCO,Active,85,2.8184,12,37.179175,384.1785071,3,1,10,52.01,434.1639691,4.423,0,0.163636364,782,0
144205557,C1CN=C(N1)C2CC2(c3ccccc3)c4ccccc4,Inconclusive,10,14.1254,12,30.132968,359.8250433,6,3,8,98.99,380.1736072,2.753,0,0.134615385,285,0
144205558,C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc4c3cc(cc4)O,Inactive,0,,6,29.310175,286.0954839,1,1,3,23.47,283.1936144,3.906,0,0.239130435,332,0
144205559,C=CCN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1Cc5c3c(c(cc5)O)O4)O,Inactive,0,,6,27.811347,297.4732466,3,2,4,70,327.1470582,0.306,0,0.222222222,393,0
144205560,C1CC1CN2CC[C@]34[C@@H]5C(=O)CC[C@]3([C@H]2Cc6c4c(c(cc6)O)O5)O,Inactive,0,,6,29.997761,305.0492312,3,2,4,70,341.1627082,0.429,0,0.270833333,432,0
144205561,C1CC(C1)CN2CC[C@]34[C@@H]5[C@H](CC[C@]3([C@H]2Cc6c4c(c(cc6)O)O5)O)O,Inactive,0,,6,33.412589,324.9816745,3,3,5,73.16,357.1940083,1.141,0,0.283018868,495,0
144205562,CCCN1CCC[C@H]2[C@H]1Cc3cnc(nc3C2)N,Inactive,0,,6,28.010554,238.8085321,4,1,4,55.04,246.1844467,1.04,0,0.25,284,0
144205563,CCCCC(C)(C/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)OC)O)O,Inconclusive,10,35.4813,0,45.373866,412.7534192,5,2,19,83.83,382.2719243,3.567,0,0.276923077,704,0
144205564,CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C,Inactive,0,,0,35.940624,334.653837,2,1,5,37.3,316.2402303,4.833,0,0.327272727,416,0
144205565,Cc1cc(c(c(c1/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C)C)C)OC,Inactive,0,,6,31.297382,353.7946876,2,1,13,46.53,326.1881947,5.79,0,0.12,549,0
144205568,CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)c7ccccc7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)O)COC,Inactive,0,,6,66.772729,593.7316855,12,3,20,153.45,645.3149113,0.491,0,0.279569892,1067,0
144205571,CN1CCCCC1CCN2c3ccccc3Sc4c2cc(cc4)S(=O)C,Active,83,8.9125,12,39.041382,352.5293441,3,0,6,68.06,386.1486555,3.915,0,0.173076923,498,0
144205572,CCN(CC)C(=O)N[C@H]1CN([C@H]2Cc3c[nH]c4cccc(c34)C2=C1)C,Inconclusive,21,15.8489,9,34.661382,320.2088317,4,2,6,51.37,338.2106615,2.552,0,0.176470588,487,0
144205573,C=CCN1CCc2c(CC1)sc(n2)N,Inactive,0,,5,21.318105,189.4933161,3,1,3,70.39,209.0986685,0.073,0,0.172413793,194,0
144205574,CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)Cc4ccccc4)NC(=O)[C@@H]5C[C@H]6[C@@H](Cc7c[nH]c8cccc6c78)N(C5)C,Inconclusive,21,11.2202,15,56.871487,554.9345985,9,3,9,118.21,611.3107694,2.948,0,0.209302326,1361,0
144205575,C[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4cccc(c34)C2=C1)C,Inactive,0,,9,29.401761,300.7063136,4,3,6,68.36,325.179027,1.182,0,0.170212766,464,0
144205576,CN1C[C@H](C[C@H]2[C@H]1Cc3cn(c4cccc2c34)C)NS(=O)(=O)N(C)C,Inactive,0,,9,41.499382,318.1890307,5,1,7,65.96,362.1776471,1.302,0,0.196078431,465,0
144205577,CN1CCC(=C2c3c(CCc4ccccc42)scc3)CC1,Active,83,10,11,27.217347,279.6413639,1,0,1,31.48,295.1394707,2.977,0,0.166666667,335,0
144205578,C=CCN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1Cc5c3c(c(cc5)O)O4)O,Inactive,0,,6,34.680968,348.6024916,3,2,5,70,469.0750062,1.884,0,0.22,393,0
144205579,CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N3CCCC3)C(=O)Cc4ccccc4,Inactive,0,,6,41.816624,357.7704247,4,0,5,32.78,356.2463783,3.025,0,0.25862069,545,0
144205581,CC(C[N+](C)(C)C)OC(=O)N,Inactive,0,,0,23.438519,190.3333927,3,1,8,52.32,196.0978555,-0.003,0,0.206896552,94,0
144205582,C[N+](C)(C)CCOC(=O)N,Inactive,0,,0,21.252105,173.037408,3,1,7,52.32,182.0822054,-0.463,0,0.192307692,87,0
144205583,CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc2ccccc2Cl,Inactive,0,,12,55.270694,564.7641239,4,2,21,58.2,606.2061873,5.596,0,0.175,1104,0
144205584,CCCC[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)c4ccccc4)C,Inactive,0,,6,40.22621,374.8982109,4,1,11,59.06,439.1358205,2.795,0,0.245614035,604,0
144205585,C[N+]1(Cc2c(C1)c(c(c(c2Cl)Cl)Cl)Cl)CC[N+](C)(C)C,Inactive,0,,6,28.82414,337.5507944,0,0,11,0,425.9757647,4.444,0,0.19047619,291,0
144205586,CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1[N+]4(CCCCC4)C)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)[N+]6(CCCCC6)C)C,Inactive,0,,0,76.62042,647.3388336,4,0,12,52.6,730.2919826,8.286,0,0.32038835,1056,0
144205587,CC[C@H](C)[C@@H]1[C@H](CC[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\C)C,Inactive,0,10,0,101.015318,862.1493901,14,3,21,170.06,874.507857,2.839,0,0.286764706,2323,0
144205588,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C,Inactive,0,,0,46.821866,362.9658885,0,0,17,0,416.1401734,4.942,0,0.275862069,354,0
144205589,C[N+](C)(C)CCCCCC[N+](C)(C)C,Inactive,0,,0,38.07621,240.7382533,0,0,13,0,202.240899,0.966,2,0.272727273,190,0
144205590,CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C,Inactive,0,,6,28.264933,249.7200322,2,0,8,29.54,302.0629899,1.855,0,0.138888889,200,0
144205591,C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61c7ccccc75,Active,61,14.1254,6,30.884554,300.7686053,4,0,0,32.78,334.1681279,0.565,0,0.255319149,381,0
144205592,CN1CCc2cc(c3cc2[C@@H]1Cc4ccc(cc4)Oc5c6[C@@H](Cc7cc(c(cc7)O)O3)[N+](CCc6cc(c5O)OC)(C)C)OC,Inactive,0,,24,58.618694,609.0451081,1,2,9,80.62,680.2419924,5.681,0,0.146067416,1194,0
144205593,CC[N+](CC)(CC)CCOc1c(c(ccc1)OCC[N+](CC)(CC)CC)OCC[N+](CC)(CC)CC,Inactive,0,,6,79.26042,657.1309045,0,0,30,27.69,891.1768868,7.442,0,0.242424242,788,0
144205594,CN=C(NCCSCc1csc(n1)N=C(N)N)NC#N,Inactive,0,,5,26.671312,267.4332238,8,4,11,191.04,312.0939345,0.008,0,0.111111111,431,0
144205595,CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C,Inactive,0,,0,38.127038,337.2902957,2,1,5,37.3,318.2558803,6.098,0,0.350877193,416,0
144205596,CC(CCCCn1c(=O)c2c(ncn2C)n(c1=O)C)O,Inactive,0,,9,31.04014,257.6032276,2,1,9,82.05,280.1535405,2.312,0,0.2,336,0
144205597,c1nc2c(c(n1)N)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O,Inactive,0,,9,55.749312,340.8396024,17,7,15,308.56,506.9957455,-5.533,0,0.106382979,768,0
144205598,Cc1c(cc(cc1)C(=O)Nc2c3c(cc(cc3c(cc2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC(=O)c4cc(ccc4)NC(=O)Nc5cccc(c5)C(=O)Nc6c(ccc(c6)C(=O)Nc7c8c(cc(cc8c(cc7)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C,Inactive,0,,44,91.33428,1012.62554,29,12,24,534.03,1296.046908,0.914,0,0.015873016,5333,0
144205599,c1nc2c(c(n1)N)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O,Inactive,0,,9,32.854898,248.4437354,11,5,9,195.88,347.0630844,-3.075,0,0.135135135,419,0
144205605,c1ccc2c(c1)c(c([nH]2)C3=Nc4ccccc4C3=O)O,Inactive,0,,15,13.87007,219.0122234,2,2,2,65.45,262.0742276,3.34,0,0,324,0
144205606,CN1CCC[C@@H]1c2cnccc2,Inactive,0,,6,18.604898,159.9875319,2,0,2,16.13,162.1156984,1.13,0,0.192307692,124,0
144205608,CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc21)C(=O)NC,Inactive,0,,9,34.803796,368.6559705,5,5,13,123.32,388.2110554,1.622,0,0.160714286,579,0
144205609,C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](/C=C(/C1)\C)CC=C)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC,Inactive,0,,0,90.823283,818.1782171,13,3,18,178.36,803.4819766,3.309,0,0.26984127,1735,0
144205610,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]([C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O,Inactive,0,,0,54.807108,536.2110637,12,8,14,206.6,584.2832768,-0.808,0,0.305882353,1202,0
144205611,C1C[C@H]([C@@H]2[C@@H]([C@@H](CN2C1)O)O)O,Inactive,0,,0,18.378105,159.5788586,4,3,3,63.93,173.1051933,-1.191,0,0.296296296,105,0
144205612,CCCCCCCCOc1ccccc1C(=O)Nc2ccc(cc2)C(=O)OCC[N+](C)(CC)CC,Inactive,0,,12,56.055901,527.5299307,4,1,21,64.63,562.24062,7.828,0,0.189873418,1219,0
144205616,CCC1C(C2[C@@](O2)(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)CC=O)C)C)C,Inactive,0,,0,68.271557,587.2255717,10,2,16,135.13,581.3563822,1.74,0,0.282608696,958,0
144205618,C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@H]2[C@@H](Cc3c(C2=O)c(c4c(c3)cc(c(c4O)C)O[C@H]5C[C@H]([C@H]([C@H](O5)C)OC(=O)O)O[C@@H]6C[C@H]([C@H]([C@H](O6)C)OC)O)O)[C@@H](C(=O)[C@H]([C@@H](C)O)O)OC)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O)O[C@H]8C[C@]([C@H]([C@@H](O8)C)OC(=O)C)(C)O)O,Inconclusive,10,12.5893,10,118.11256,1070.087921,24,9,40,379.57,1184.488697,0.597,0,0.257668712,4466,0
144205619,CC(=CC[C@@H]1[C@@](O1)(C)[C@H]2[C@@H]([C@@H](CC[C@]23CO3)OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)OC)C,Inactive,0,,0,46.749038,464.2590589,7,1,16,97.89,458.2304534,3.479,0,0.208955224,1053,0
144205620,CC[C@@]1(C[C@@H]2C[C@@](c3c(CCN(C2)C1)c4ccccc4[nH]3)(c5c(cc6c(c5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O,Inactive,0,,15,79.315592,760.5154266,12,3,18,171.17,824.399644,3.561,0,0.224137931,1665,0
144205621,CC1=CCC(CC1)C(=C)C,Inconclusive,10,35.4813,0,17.491312,163.8869289,0,0,3,0,136.1252005,3.729,0,0.230769231,88,0
144205622,CCOP(=O)(OCC)OC(=CCl)c1c(cc(cc1)Cl)Cl,Inactive,0,,6,30.750898,282.9273442,4,0,12,54.57,357.9695286,4.866,0,0.117647059,300,0
144205623,Cc1c(c(ccc1)C)N(C(C)C(=O)OC)C(=O)COC,Inactive,0,,6,30.685347,277.7151429,5,0,11,55.84,279.1470582,1.581,0,0.170731707,244,0
144205624,C=CCOC(Cn1ccnc1)c2c(cc(cc2)Cl)Cl,Inconclusive,10,14.1254,11,30.023312,311.8008461,6,2,10,110.03,394.015698,1.984,0,0.075,280,0
144205625,CC(=C[C@@H]1[C@H](C1(C)C)C(=O)OCc2coc(c2)Cc3ccccc3)C,Inactive,0,,11,33.213382,338.1142136,2,0,11,39.44,338.1881947,4.971,0,0.176470588,622,0
144205626,C(COCCOCCO)O,Inactive,0,,0,19.136898,147.4932733,4,2,9,58.92,150.0892089,-1.588,0,0.25,122,0
144205627,C1CC1Nc2nc(nc(n2)N)N,Inactive,0,,6,14.23207,134.7906342,6,3,4,102.74,166.0966943,-0.362,0,0.136363636,126,0
144205628,COP(=S)(OC)Oc1ccc(cc1)Sc2ccc(cc2)OP(=S)(OC)OC,Inactive,0,,12,48.32014,370.8834823,4,0,14,164.48,465.9897246,6.529,0,0.085106383,688,0
144205629,Cc1csc(c1N(C(C)COC)C(=O)CCl)C,Inactive,0,,5,27.231726,247.2397448,3,0,10,57.78,275.0746775,1.719,0,0.2,191,0
144205630,CC1=NN(C(=O)C1)c2ccccc2,Inactive,0,,6,13.87007,163.5048412,3,0,2,32.67,174.0793129,1.485,0,0.086956522,150,0
144205631,c1cc(ccc1NC(=O)Nc2cc(c(cc2)Cl)Cl)Cl,Inconclusive,10,22.3872,12,13.376863,244.853081,3,2,5,41.13,313.9780459,4.348,0,0,364,0
144205632,C(C(CO)([N+](=O)[O-])Br)O,Inactive,0,,0,9.105242,123.2492399,2,2,7,83.6,198.9480198,-0.701,0,0.2,48,0
144205633,CCCCCCCCCCCCCC(=O)OC(C)C,Inactive,0,,0,40.043038,317.532192,2,0,17,26.3,270.2558803,7.636,0,0.301886792,442,0
144205635,C[Si](C)(C)O[Si](C)(C)C,Inactive,0,,0,50.553726,192.1402814,1,0,8,9.23,162.0896183,3.252,0,0.222222222,52,0
144205638,CCCCCCCCCCCCCCCC(=O)OC(C)C,Inactive,0,,0,44.415866,352.1241613,2,0,19,26.3,298.2871805,8.774,0,0.305084746,552,0
144205639,CC(C)(C)CC(C)(C)c1cc(c(cc1)O)-n2nc3ccccc3n2,Inactive,0,,15,29.310175,308.0320715,2,1,10,50.94,323.1997624,7.859,0,0.163265306,442,0
144205641,c1ccc(cc1)COC(=O)c2ccc(cc2)O,Inactive,0,,12,15.992484,212.1027953,2,1,5,46.53,228.0786442,3.262,0,0.034482759,303,0
144205642,CCCCCCCCOc1cc(c(cc1)C(=O)c2ccccc2)O,Inactive,0,,12,31.297382,333.1746876,1,1,12,46.53,326.1881947,7.14,0,0.16,640,0
144205645,C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O,Inconclusive,10,35.4813,0,15.304898,165.0737267,6,6,11,121.38,182.0790382,-3.896,0,0.230769231,114,0
144205646,C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O,Inactive,0,,0,29.798554,288.0878505,11,8,13,189.53,342.1162115,-3.277,0,0.266666667,367,0
144205647,C[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O,Inactive,0,,0,32.871761,304.0515809,7,2,5,96.3,325.1525375,0.018,0,0.260869565,330,0
144205648,CC1=C([N+](=O)c2ccccc2N1[O-])C(=O)NCCO,Inactive,0,,6,19.065691,232.827792,3,2,6,95.71,263.0906059,0.372,0,0.09375,294,0
144205649,CCCCCCCCCCCCCCCC[N+](C)(C)C,Inactive,0,,0,48.554694,376.0170045,0,0,19,0,363.2500624,8.9,0,0.301587302,500,0
144205653,CCCCCCCCCCCCCCCCCC(=O)OC[C@H]([C@@H]1[C@@H]([C@H](CO1)O)O)O,Inactive,0,,0,55.077522,461.4085325,6,3,24,96.22,430.3294392,7.508,0,0.302631579,1119,0
144205655,CC(CN(CCN(CC(C)O)CC(C)O)CC(C)O)O,Inactive,0,,0,38.942624,307.8546707,6,4,19,87.4,292.2362075,-1.08,0,0.269230769,280,0
144205656,c1(=O)n(c(=O)n(c(=O)n1Cl)Cl)Cl,Inactive,0,,6,10.074,145.1727418,0,0,3,66,230.9005239,1.095,0,0,102,0
144205657,C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O,Inactive,0,,0,11.619656,147.4443506,6,4,6,107.22,176.032088,-0.178,0,0.15,109,0
144205658,CCCCCCCCCCCCCCCC(=O)O,Inactive,0,,0,35.940624,300.2362074,2,1,16,37.3,256.2402303,7.57,0,0.3,415,0
144205660,CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](c5ccccc5)NC(=O)c6ccccc6)O)O)OC(=O)c7ccccc7)(CO4)OC(=O)C)O)C)OC(=O)C,Inactive,0,,18,71.741557,794.14912,15,4,23,221.29,853.3309553,2.962,0,0.185840708,2007,0
144205661,CC(COc1ccccc1)O,Inactive,0,,6,15.034484,150.6349389,1,1,5,29.46,152.0837296,1.688,0,0.130434783,120,0
144205663,c1cnccc1-c2c[nH]c(=O)c(c2)N,Inactive,0,,12,12.116863,171.8651427,2,2,2,71.77,187.0745619,1.116,0,0,181,0
144205665,C(NC(=O)NC1C(=O)NC(=O)N1CO)NC(=O)NC2C(=O)NC(=O)N2CO,Inactive,0,,0,31.159312,316.5765152,16,8,8,221.54,388.1091095,-1.377,0,0.11627907,634,0
144205666,Cc1c(cc(c(=O)[nH]1)C#N)-c2ccncc2,Inactive,0,,12,13.436863,201.1841945,2,1,2,69.54,211.0745619,1.542,0,0.04,207,0
144205667,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=Cc5c(C[C@]34C)cno5,Inactive,0,,5,31.432589,331.7807471,1,1,3,46.26,337.2041791,4.55,0,0.288461538,476,0
144205668,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C,Inactive,0,,0,34.822003,379.1151432,5,3,9,94.83,392.1999022,1.138,0,0.280701754,530,0
144205669,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)Cl)C,Inactive,0,,0,34.039003,388.2586521,5,3,9,94.83,408.1703517,1.275,0,0.280701754,530,0
144205671,CC1=CCC(CC1)C(C)(C)O,Inactive,0,,0,19.677726,175.3136143,1,1,5,20.23,154.1357652,2.369,0,0.275862069,99,0
144205672,Cc1c(c(c2CCC(Oc2c1C)(C)COc3ccc(cc3)CC4C(=O)NC(=O)S4)C)O,Inactive,0,,12,38.204589,404.7995031,3,2,10,110.16,441.160994,3.603,0,0.172413793,896,0
144205673,CC1(CCCCC1)COc2ccc(cc2)CC3C(=O)NC(=O)S3,Inconclusive,10,35.4813,6,31.915761,314.6089767,3,1,6,80.7,333.1398646,3.786,0,0.217391304,538,0
144205675,CC(=C[C@@H]1[C@H](C1(C)C)C(=O)OCN2C(=O)CN(C2=O)CC#C)C,Inactive,0,,0,32.800554,319.210955,6,0,10,66.92,318.1579572,2.015,0,0.222222222,471,0
144205676,CNC(=O)NC(C(Cl)(Cl)Cl)O,Inactive,0,,0,11.190449,160.3111156,4,3,7,61.36,219.9573105,0.651,0,0.166666667,94,0
144205677,COc1ccc(cc1)C(=O)N2CCN(CC2)CC(=O)N3CCOCC3,Inactive,0,,6,39.018175,326.8836998,6,0,5,62.32,347.1845063,0.041,0,0.2,645,0
144205678,Cc1c(n(c2c1cc(cc2)C(=O)OCCN(C)C)CCN(C)C)C,Inactive,0,,9,40.517003,328.0556897,4,0,14,37.71,331.2259772,2.538,0,0.188679245,510,0
144205679,COc1c(ccc(c1)C=C2CCCC(=Cc3cc(c(cc3)O)OC)C2=O)O,Inconclusive,10,35.4813,12,28.840554,350.4217496,1,2,8,75.99,366.1467238,3.251,0,0.102040816,619,0
144205680,c1cc(c(cc1N)S(=O)(=O)O)C=Cc2c(cc(cc2)N)S(=O)(=O)O,Inactive,0,,12,26.936898,297.4850439,8,4,8,177.54,370.0293282,-0.212,0,0,432,0
144205681,c1ccc(cc1)-c2c(nc(s2)N)N,Inactive,0,,11,12.118863,156.0244141,3,2,3,93.17,191.0517183,1.008,0,0,150,0
144205682,Cc1c(c(ccc1)C)NC(=O)CN(CC(=O)O)CC(=O)O,Inactive,0,,6,25.191726,277.5696865,7,3,11,106.94,294.1215717,0.017,0,0.128205128,335,0
144205683,Cc1cc(nc(n1)C)NS(=O)(=O)c2ccc(cc2)N,Inactive,0,,12,24.420898,233.8531229,6,2,6,106.35,278.0837467,0.963,0,0.060606061,306,0
144205684,c1cc[n+](c(c1)SSc2cccc[n+]2[O-])[O-],Inactive,0,10,12,14.261656,195.7766573,0,0,5,104.48,252.0027195,3.276,0,0,242,0
144205685,CC(=O)Nc1ncc(s1)[N+](=O)[O-],Inactive,0,,5,11.940035,139.1040731,3,1,4,113.37,187.005162,-0.265,0,0.058823529,127,0
144205686,c1cc(cnc1)/C=N/NC(=S)N,Inactive,0,,6,11.205656,155.6856638,4,2,4,95.39,180.0469673,1.083,0,0,150,0
144205688,Cc1ccc(cc1)S(=O)(=O)NC(=O)NC2CCCCCCC2,Inactive,0,,6,34.990968,306.0066851,5,2,4,83.65,324.1507636,4.658,0,0.195652174,454,0
144205689,Cc1ccc(cc1)S(=O)(=O)NC(=O)NC2CCCC2,Inactive,0,,6,28.431726,254.1187312,5,2,4,83.65,282.1038134,2.951,0,0.162162162,336,0
144205690,Cc1c2c(c(c(c1C)OC(=O)c3cnccc3)C)CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C,Inactive,0,,12,64.049971,573.9587739,2,0,23,48.42,535.4025446,12.087,0,0.25,1473,0
144205691,Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)O,Inactive,0,,11,36.271726,297.6648149,7,3,11,160.49,380.0474904,-0.338,0,0.12195122,448,0
144205692,CC(=O)N/N=C/c1ccc(o1)[N+](=O)[O-],Inactive,0,,5,12.442449,161.3407863,3,1,5,97.74,197.0436557,1.041,0,0.047619048,194,0
144205693,c1c(oc(c1)[N+](=O)[O-])C=NNC(=O)C(=O)N,Inactive,0,,5,11.647242,178.4913145,5,2,5,140.83,226.0338193,-0.295,0,0,249,0
144205695,Cc1c2cccnc2c(cc1)O,Inactive,0,,10,11.158863,141.608081,1,1,2,33.12,159.0684139,2.156,0,0.047619048,108,0
144205696,c1c(oc(c1)[N+](=O)[O-])C=NO,Inactive,0,,5,7.544828,118.3885155,0,1,4,88.87,156.0171066,0.725,0,0,114,0
144205698,c1ccc(cc1)/C=C/C(=O)NCCO,Inconclusive,10,25.1189,6,15.829691,190.950751,3,2,5,49.33,191.0946287,0.99,0,0.074074074,214,0
144205699,Cc1c(c2ccccc2c(c1)O)O,Inactive,0,,10,10.93207,156.6975321,0,2,3,40.46,174.0680796,2.702,0,0.043478261,126,0
144205700,COc1ccccc1OC(=O)Oc2ccccc2OC,Inactive,0,,12,23.926898,246.9792333,1,0,8,53.99,274.0841235,3.106,0,0.058823529,335,0
144205701,c1ccc(cc1)C(=O)Nc2cc(c(cc2)C(=O)O)O,Inactive,0,,12,14.601277,229.2533235,4,3,5,86.63,257.0688078,2.631,0,0,337,0
144205702,c1cc(ccc1NN=C(N)N)N=NC(=S)N,Inconclusive,10,31.6228,6,13.165277,203.3354703,7,4,7,159.26,237.0796644,1.363,0,0,262,0
144205703,CCS(=O)(=O)C(C)(C)S(=O)(=O)CC,Inactive,0,,0,30.443312,201.807306,4,0,8,85.04,228.049001,0.89,0,0.24137931,104,0
144205704,C1COCCN1CCCNC(=O)c2ccc(cc2)Cl,Inactive,0,,6,26.704933,259.3265328,4,1,6,41.57,282.1135055,1.86,0,0.184210526,403,0
144205705,CC(=O)N1C[C@@H](C[C@H]1C(=O)O)O,Inactive,0,,0,15.921277,158.156642,5,2,4,77.84,173.0688078,-1.187,0,0.217391304,95,0
144205706,CCC(C)(S(=O)(=O)CC)S(=O)(=O)CC,Inactive,0,,0,32.629726,219.1032906,4,0,9,85.04,242.0646511,1.248,0,0.25,113,0
144205708,Cn1c2ccccc2c(c1O)N=NC(=S)N,Inactive,0,,9,14.71207,190.4709269,3,2,5,107.99,234.0575319,2.682,0,0.038461538,206,0
144205712,CCCCCCCCCCCC(=O)OCC(CO)O,Inactive,0,,0,35.67021,300.5206762,4,2,17,66.76,274.2144094,4.234,0,0.285714286,436,0
144205713,CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O,Inactive,0,,0,48.788694,404.2965839,4,2,23,66.76,358.3083098,7.648,0,0.298507463,802,0
144205714,CCNC(=O)/C=C/c1cc(ccc1)Br,Inactive,0,,6,16.026484,201.4441433,2,1,5,29.1,253.0102261,2.92,0,0.076923077,197,0
144205716,CCC(=O)Nc1ccc(cc1)O,Inactive,0,,6,13.643277,158.9952404,2,2,4,49.33,165.0789786,1.123,0,0.086956522,142,0
144205717,CCCCN=C(N)N=C(N)N,Inactive,0,,0,17.058105,162.0432501,5,3,8,102.78,157.1327455,-0.413,0,0.153846154,122,0
144205718,c1cc(ccc1O)S(=O)(=O)O,Inactive,0,,6,13.035242,134.8364625,3,2,3,82.98,173.9986797,0.21,0,0,99,0
144205721,C1CC2CN(CCN2C1)CCC(=O)N3c4ccccc4Sc5c3cc(cc5)Cl,Active,41,15.8489,12,35.834968,362.5312152,4,0,4,52.09,413.1328611,3.648,0,0.173076923,627,0
144205722,CCN(CC)CCNC(=O)COc1ccc(cc1)Cl,Active,42,14.1254,6,28.891347,271.6829915,3,1,11,41.57,284.1291556,2.43,0,0.175,380,0
144205723,c1cc(ccc1N)S(=O)(=O)NC(=O)N,Inactive,0,,6,16.612863,173.6960424,6,3,3,123.66,215.0364621,-0.938,0,0,166,0
144205726,C1C(S/C(=C(/C#N)\n2ccnc2)/S1)c3ccccc3Cl,Inactive,0,,11,19.87207,255.9585943,2,0,3,92.21,319.000467,3.313,0,0.066666667,342,0
144205728,C[C@H]([C@@H]1[C@@H]2N(C1=O)C(=C(S2)[C@H]3CCCO3)C(=O)O)O,Inactive,0,,0,24.490105,244.5864398,6,2,6,112.37,285.0670936,-0.222,0,0.235294118,258,0
144205729,Cc1ccccc1S(=O)(=O)NC(=O)c2cc(c(cc2)Cc3cn(c4c3cc(cc4)NC(=O)OC5CCCC5)C)OC,Inconclusive,10,35.4813,21,51.599831,511.9528491,7,2,12,124.11,575.2090068,5.466,0,0.121621622,1430,0
144205730,CN1C[C@@H]2C[C@H]1CN2c3c(cc4c(c3)n(cc(c4=O)C(=O)O)C5CC5)F,Inactive,0,,10,30.92314,314.1076405,4,1,6,65.78,357.1488697,4.301,0,0.195652174,534,0
144205733,C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1SC3Cn4cnc[n+]4C3)C(=O)[O-])[C@@H](C)O,Inactive,0,,5,30.771726,292.1450715,6,1,8,127.67,350.1048761,-1.693,0,0.214285714,455,0
144205735,c1nc2c(n1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)F)nc(nc2N)Cl,Inactive,0,,9,20.844277,214.7342018,7,3,7,119.31,303.0534451,0.039,0,0.161290323,305,0
144205736,C[C@H]([C@H]1[C@@H](O1)C[C@H]2CO[C@H]([C@@H]([C@@H]2O)O)C/C(=C/C(=O)OCCCCCCCCC(=O)O)/C)[C@H](C)O,Inactive,0,,0,55.765108,504.7418058,9,4,24,146.05,500.298533,2.451,0,0.278481013,1307,0
144205737,CCN(CC)C(=O)/C(=C/c1cc(c(c(c1)O)O)[N+](=O)[O-])/C#N,Inactive,0,,6,21.252105,283.2935293,3,2,10,127.7,305.1011706,2.427,0,0.108108108,346,0
144205739,CCCCc1ncc(n1Cc2ccc(cc2)C(=O)O)/C=C(\Cc3cccs3)/C(=O)O,Inactive,0,,16,44.581796,456.6257407,8,3,15,183.41,520.1337932,3.053,0,0.111111111,678,0
144205740,CN(C)CCOC(=O)C(c1ccccc1)(c2ccccc2)OCC#C,Inactive,0,,12,33.426968,362.6660569,4,0,11,38.77,373.1444713,3.898,0,0.12,410,0
144205742,C1CC1Nc2nc(nc3c2ncn3[C@H]4C[C@@H](C=C4)CO)N,Inactive,0,,9,25.617726,241.0629031,6,3,6,101.88,286.1542092,1.054,0,0.179487179,393,0
144205743,CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)N=C(N)N,Inactive,0,,0,26.35614,298.7246084,11,7,13,200.72,332.133199,-3.012,0,0.162790698,313,0
144205744,C[C@@H]1CC(=O)NN=C1c2ccc(cc2)NN=C(C#N)C#N,Inactive,0,,6,16.716484,263.493527,7,2,4,113.43,280.107259,1.944,0,0.090909091,430,0
144205745,C=C1[C@H](C[C@@H]([C@H]1CO)O)n2cnc3c2nc([nH]c3=O)N,Inactive,0,,9,21.976105,236.3110857,5,4,5,130.05,277.1174893,-0.522,0,0.142857143,305,0
144205746,C1[C@H](O[C@H](S1)CO)n2cc(c(nc2=O)N)F,Inactive,0,,6,19.92907,198.2395858,4,2,5,115.67,247.0426904,0.275,0,0.153846154,227,0
144205747,C1CN(CCN1CCc2c(cc3c(c2)CC(=O)N3)Cl)c4nsc5ccccc54,Active,44,1.4125,15,32.555347,342.6955321,5,1,5,76.71,412.11246,3.886,0,0.142857143,794,0
144205749,C1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)CCCCN3CCN(CC3)c4nsc5ccccc54,Active,84,5.0119,9,45.765417,410.8071041,6,0,6,84.99,462.1856249,4.209,0,0.225806452,918,0
144205751,CCCCCOC(=O)Nc1nc(=O)n(cc1F)[C@H]2[C@@H]([C@@H]([C@H](O2)C)O)O,Inactive,0,,6,34.961554,324.5366756,7,3,12,122.91,359.1492636,2.04,0,0.212765957,590,0
144205752,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)Nc4c(ccc(c4)C(F)(F)F)C(F)(F)F)CC[C@@H]5[C@@]3(C=CC(=O)N5)C,Active,63,2.5119,6,43.25021,463.0263248,4,2,12,58.2,528.2211475,6.766,0,0.253731343,994,0
144205754,CCN(CC)CCN1C(=O)CN=C(c2c1ccc(c2)Cl)c3ccccc3F,Active,85,3.9811,12,33.004761,354.8702241,4,0,10,35.91,387.1513683,3.778,0,0.14,514,0
144205755,COCCOc1c(cc2c(c1)c(ncn2)Nc3cccc(c3)C#C)OCCOC,Inactive,0,,16,36.107761,361.0853448,5,1,12,74.73,393.1688562,2.704,0,0.115384615,682,0
144205756,CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCn4cc(nc4)-c5cnccc5)C,Inactive,0,,11,93.050455,787.8594438,14,1,23,171.85,811.4731433,3.03,0,0.25203252,2214,0
144205757,Cc1c(c(ccc1)C)OCC(=O)N[C@@H](Cc2ccccc2)[C@H](C[C@H](Cc3ccccc3)NC(=O)[C@H](C(C)C)N4CCCNC4=O)O,Active,41,22.3872,18,61.223936,622.682725,8,4,20,120,628.3624706,4.84,0,0.170212766,1373,0
144205758,CN1C(=O)CN=C(c2c1ccc(c2)[N+](=O)[O-])c3ccccc3,Inactive,0,,12,19.725691,262.055669,3,0,4,75.81,295.0956913,2.188,0,0.057142857,333,0
144205759,Cc1ncc(cc1)-c2ncc(cc2-c3ccc(cc3)S(=O)(=O)C)Cl,Inactive,0,,18,25.934105,299.6807432,4,0,6,68.3,358.0542764,3.945,0,0.051282051,464,0
144205760,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCc4c3ccc(c4)OC(=O)N(CCCl)CCCl,Inactive,0,,6,39.583417,403.2820113,3,1,10,49.77,439.1680992,5.735,0,0.266666667,725,0
144205761,CC(=CCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3)C,Inactive,0,,12,26.42014,311.4526206,4,0,6,40.62,320.1524779,3.361,0,0.090909091,399,0
144205762,CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N=CN3CCCCCC3)C(=O)O)C,Inactive,0,,0,34.619761,300.8874607,6,1,6,98.51,325.1460126,1.435,0,0.266666667,413,0
144205764,C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C(=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C)Cl)F,Inactive,0,,0,34.529003,417.7404552,6,4,11,94.83,462.1620728,1.177,0,0.266666667,568,0
144205765,COC(=O)c1ccccc1C(=O)c2ccc(cc2)OCCN3CCCCC3,Inactive,0,,12,36.571382,379.0322682,4,0,9,55.84,403.155036,4.656,0,0.148148148,713,0
144205767,CC(C)OC(=O)C(=C1SC=CS1)C(=O)OC(C)C,Inactive,0,,0,27.799312,265.3849356,4,0,10,103.2,288.049001,3.805,0,0.176470588,219,0
144205768,c1ccc(cc1)CCCOC(=O)N,Inactive,0,,6,16.425691,176.2912251,3,1,5,52.32,179.0946287,1.589,0,0.115384615,184,0
144205769,C[C@]12CCC(=O)C=C1[C@@H]3C[C@@H]3[C@@H]4[C@@H]2CC[C@]5([C@H]4[C@@H]6C[C@@H]6[C@@]57CCC(=O)O7)C,Inactive,0,,0,36.62821,355.6261828,3,0,2,43.37,366.2194948,4.346,0,0.350877193,571,0
144205770,C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3C24[C@H]1CCC(O3)(OO4)C)OC)C,Inactive,0,,0,36.087382,279.8175114,5,0,5,46.15,298.1780239,3.334,0,0.340425532,288,0
144205771,C[C@@H]1CCN([C@H](C1)C(=O)O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c2cccc3c2NC[C@@H](C3)C,Inactive,0,,6,51.047452,471.0166956,11,5,14,188.59,508.2467893,-0.354,0,0.197183099,803,0
144205774,CCCN1CCCC[C@H]1C(=O)Nc2c(cccc2C)C,Inconclusive,10,31.6228,6,33.534589,310.9807187,3,1,7,32.34,310.1811912,3.513,0,0.208333333,323,0
144205775,C[C@@H]1CC[C@H]2[C@H](C(OC3C24[C@H]1CCC(O3)(OO4)C)OC(=O)CCC(=O)O)C,Inactive,0,,0,40.189796,352.803228,8,1,9,100.52,384.1784179,2.925,0,0.309090909,555,0
144205776,CN(c1nc(ccc1)OC)C(=S)Oc2cc3c(CCCC3)cc2,Active,43,3.1623,12,30.13614,300.6425928,2,0,7,66.68,328.1245489,5.67,0,0.139534884,498,0
144205778,CC(C)(C)c1ccc(cc1)C(=O)CCCN2CCC(CC2)OC(c3ccccc3)c4ccccc4,Active,90,0.2239,18,47.489073,482.1147585,3,0,13,29.54,469.2980795,7.395,0,0.175675676,1151,0
144205780,CCOC(=O)OC(C)OC1=C(N(S(=O)(=O)c2ccccc21)C)C(=O)Nc3ccccn3,Inactive,0,,12,41.057347,384.9095384,10,1,11,132.51,447.110021,3.882,0,0.096153846,675,0
144205781,COc1cc(cc(c1OC)OC)C(=O)N2CCCCCCC2,Inactive,0,,6,36.016175,302.5871121,2,0,7,48,307.1783583,2.837,0,0.212765957,384,0
144205784,CSc1nc2cc(c(cc2[nH]1)Cl)Oc3c(c(ccc3)Cl)Cl,Active,40,31.6228,15,17.274863,257.4016309,1,1,7,63.21,357.9501169,5.416,0,0.033333333,382,0
144205785,CC[C@]12CC[C@H]3[C@H]([C@@H]1C=C[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34,Inactive,0,,0,29.381382,326.7444609,2,1,3,37.3,310.1932801,3.659,0,0.285714286,418,0
144205786,Cc1c(c(=O)n(n1C)-c2ccccc2)C(C)C,Inactive,0,,11,23.275726,232.6887797,0,0,6,26.93,230.1419132,2.47,0,0.142857143,217,0
144205787,C/C(=C\c1ccccc1)/C=C/2\C(=O)N(C(=S)S2)CC(=O)O,Inactive,0,,6,21.527691,285.6771295,4,1,6,115,319.0336853,2.121,0,0.058823529,403,0
144205788,CC1n2c3cc(c(cc3c(=O)c(c2S1)C(=O)O)F)N4CCN(CC4)Cc5c(oc(=O)o5)C,Inactive,0,,15,37.99314,388.3063965,4,1,8,134.43,461.1056846,4.338,0,0.153846154,879,0
144205789,COc1c(cc(cc1)-c2cc3c(cc2)cc(cc3)C(=O)O)C45CC6CC(C4)CC(C6)C5,Inactive,0,,16,33.483796,388.6478278,2,1,6,46.53,412.2038448,8.575,0,0.186440678,792,0
144205790,Cc1nc2c(cc(cc2)CN(C)c3ccc(s3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(=O)[nH]1,Inactive,0,,15,34.782554,401.7755978,8,4,13,180.93,458.1260054,-0.96,0,0.111111111,925,0
144205791,CC(C)(C#N)c1cc(cc(c1)Cn2cncn2)C(C)(C)C#N,Inactive,0,,11,25.390933,287.3309527,4,0,8,78.29,293.1640456,2.374,0,0.170731707,328,0
144205792,CC1CCc2c3n1cc(c(=O)c3cc(c2N4CCC(CC4)O)F)C(=O)O,Inactive,0,,10,30.036347,324.2575657,4,2,6,82.77,360.1485354,4.391,0,0.191489362,501,0
144205793,C[N+]1(CCCCC1)CCC(c2ccccc2)(c3ccccc3)C(=O)N,Inactive,0,,12,34.641003,370.3673583,2,1,7,43.09,416.1463256,4.409,0,0.163636364,425,0
144205794,C[C@@H](c1ncncc1F)[C@](Cn2cncn2)(c3c(cc(cc3)F)F)O,Inactive,0,,17,24.853898,276.4078713,5,1,10,76.72,349.1150447,0.971,0,0.102564103,408,0
144205795,CN(C)CC/C=C\1/c2ccccc2COc3c1cc(cc3)CC(=O)O,Inactive,0,,12,31.510968,352.9460569,3,1,8,49.77,373.1444713,3.933,0,0.12,448,0
144205796,CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c1ncnc2N)OCOC(=O)C(C)(C)C,Inconclusive,21,14.1254,9,60.196624,437.2773497,12,1,22,176.79,501.1988496,0.76,0,0.196969697,855,0
144205798,Cc1c(scc1)C(=CCCN2CCC[C@H](C2)C(=O)O)c3c(ccs3)C,Inactive,0,,10,36.341382,369.1508111,3,1,9,97.02,411.1093488,3.305,0,0.173076923,496,0
144205799,CC(=O)NC[C@H]1CN(C(=O)O1)c2cc(c(cc2)N3CCOCC3)F,Inconclusive,10,35.4813,6,33.43514,298.3592894,7,1,6,71.11,337.1437843,1.006,0,0.181818182,541,0
144205800,COc1c(c(cc(c1)CC=C)C(=O)NCCO)O,Inconclusive,10,35.4813,6,22.118519,243.1231736,3,3,9,78.79,251.115758,2.11,0,0.114285714,262,0
144205801,c1nc2c(n1CCC(CO)CO)nc([nH]c2=O)N,Inactive,0,,9,21.976105,216.7120339,5,4,8,130.05,253.1174893,-0.815,0,0.151515152,271,0
144205802,CCN(CC)CCNC(=O)C1C(=C(N=C1C)/C=C\2/c3c(ccc(c3)F)NC2=O)C,Inconclusive,10,22.3872,6,45.730831,504.0607412,11,5,18,168.63,532.2333276,-0.218,0,0.154929577,707,0
144205803,C[C@@H]1CC2=C(CCC(=O)C2)[C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C#C)O,Inactive,0,,0,31.567796,329.3809196,2,1,3,37.3,312.2089301,2.988,0,0.31372549,412,0
144205806,CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)NCC(=O)N)NC(=O)[C@@H](Cc2c[nH]c3ccccc32)NC(=O)[C@H](Cc4ccc(cc4)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc5c[nH]c6ccccc65)NC(=O)[C@H](Cc7cnc[nH]7)NC(=O)[C@@H]8CCC(=O)N8,Inactive,0,,49,130.148286,1531.993095,31,21,47,605.48,1698.725563,4.093,0,0.126126126,4979,0
144205807,Cn1c(cc(=O)n(c1=O)C)NCCN(CCCc2ccc(cc2)[N+](=O)[O-])CCO,Active,89,0.5623,12,40.801796,405.8144993,3,2,15,122.64,441.1778967,3.373,0,0.155172414,789,0
144205808,O1[As]2O[As]3O[As]1O[As](O2)O3,Inactive,0,,0,42.096,111.9087535,6,0,0,55.38,395.6558737,0.504,0,0,84,0
144205809,C[C@@H](CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2,Inactive,0,,0,26.603312,242.701485,8,2,4,98.82,268.117155,-2.616,0,0.2,291,0
144205810,CCCCC(=O)OCC(=O)[C@]1(C[C@@H](c2c(c3c(c(c2C1)O)C(=O)c4c(C3=O)c(ccc4)OC)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)NC(=O)C(F)(F)F)O,Inconclusive,10,4.4668,12,56.078452,627.5089806,11,5,22,215.22,723.2138749,2.633,0,0.195402299,1499,0
144205811,c1ccc(cc1)C(c2ccccc2)S(=O)CC(=O)NO,Inactive,0,,12,21.074105,258.9045641,2,2,6,85.61,289.0772643,0.686,0,0.057142857,294,0
144205812,CC(=O)Oc1ccc(cc1)C(=C2CCCCC2)c3ccc(cc3)OC(=O)C,Inactive,0,,12,31.984968,358.9275075,2,0,8,52.6,364.1674592,6.13,0,0.137254902,591,0
144205813,CCN(CC)CCc1c(c2c(c(c(cc2)OCC(=O)OCC)Cl)oc1=O)C,Active,42,12.5893,10,40.000589,396.9709696,3,0,15,68.98,431.1266283,5.017,0,0.181818182,642,0
144205815,c1cc(ccc1CCNS(=O)(=O)c2ccc(cc2)Cl)CC(=O)O,Inactive,0,,12,26.005312,300.2018432,5,2,9,91.85,353.0488567,2.788,0,0.076923077,547,0
144205816,C1C2c3ccccc3Cc4ccccc4N2C(=N1)N,Active,42,14.1254,12,20.551312,252.3689741,3,1,1,41.62,285.1032752,3.716,0,0.083333333,253,0
144205817,CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@](C4)(C)O)C)C,Inactive,0,,0,40.313452,354.5862804,2,1,6,37.3,332.2715304,6.515,0,0.35,437,0
144205818,C1CN(CCC1NC(=O)c2ccccc2)CCc3c[nH]c4ccccc43,Active,66,0.8913,15,33.101382,351.3986499,3,2,5,48.13,383.1764401,4.311,0,0.132075472,716,0
144205819,C1CCN(CC1)C2(CCN(CC2)CCCC(=O)c3ccc(cc3)F)C(=O)N,Active,84,3.5481,6,42.241624,414.7938121,5,1,8,66.64,447.1855608,2.792,0,0.213114754,717,0
144205820,c1cc(c(c(c1)F)Cn2cc(nn2)C(=O)N)F,Inactive,0,,11,13.429656,184.0970206,4,1,5,73.8,238.0666173,0.892,0,0.04,252,0
144205821,CCN(CC)CCOc1ccc(cc1)C(Cc2ccc(cc2)Cl)(c3ccc(cc3)C)O,Active,45,3.9811,18,39.298624,425.8388206,2,1,15,32.7,437.2121569,6.418,0,0.142857143,799,0
144205822,CCC1C(=NN=C(c2cc(c(cc12)OC)OC)c3cc(c(cc3)OC)OC)C,Inactive,0,,12,37.407382,366.261502,2,0,12,61.64,382.1892573,4.743,0,0.148148148,537,0
144205823,C1CN2CCC1/C(=C(/COc3cc4c(cc3)c5ccccc5[nH]4)\F)/C2,Active,41,22.3872,13,30.229554,319.4534639,1,1,4,28.26,372.1404692,4.044,0,0.145833333,602,0
144205825,C[C@H](c1ccc(cc1)CC(C)C)C(=O)NS(=O)(=O)C,Inactive,0,,6,31.051347,272.7744143,4,1,9,71.62,283.1242145,3.025,0,0.175,317,0
144205826,CCC(C(=O)N)N1CCCC1=O,Inactive,0,,0,18.540898,168.8689334,4,1,4,63.4,170.1055277,-0.632,0,0.230769231,98,0
144205827,C12(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(C(C(C(C2(F)F)(F)F)(F)F)(F)F)F)F,Inactive,0,,0,21.654,266.0194469,0,0,18,0,461.971258,7.786,0,0.357142857,322,0
144205828,CCC(c1ccccc1)O,Inactive,0,,6,13.118484,141.8447122,1,1,4,20.23,136.088815,2.095,0,0.136363636,90,0
144205829,C(C(CS)O)O,Inactive,0,,0,11.025656,96.53389004,2,2,5,79.26,108.0245005,-0.499,0,0.214285714,29,0
144205830,CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C,Inactive,0,,0,67.778834,527.4359975,0,0,29,0,422.485152,17.044,0,0.326086957,1016,0
144205832,c1ccc(cc1)/C=C/C(=O)O,Inactive,0,,6,9.703656,145.3620215,2,1,3,37.3,148.0524295,1.909,0,0,120,0
144205834,C(C(F)(F)F)OCC(F)(F)F,Inactive,0,,0,13.506828,122.935977,1,0,10,9.23,182.0166341,2.87,0,0.266666667,98,0
144205835,c1ccnc(c1)C(=O)O,Inactive,0,,6,7.744035,107.1072866,3,1,2,50.19,123.0320284,-1.692,0,0,69,0
144205836,c1cn(nc1)C(=N)N,Inactive,0,,5,9.392449,114.3291297,3,2,2,67.69,146.0359239,0.824,0,0,51,0
144205838,C1CCC(CC1)NS(=O)(=O)O,Inactive,0,,0,21.347691,155.8523721,4,2,3,74.78,179.0616143,0.319,0,0.25,103,0
144205839,CC(=O)N(CC(CO)O)c1c(c(c(c(c1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I,Inactive,0,,6,45.367382,486.0376816,12,8,22,199.89,820.8803234,-0.711,0,0.166666667,696,0
144205841,CC1=CC(=C(c2ccc(cc2)N)c3ccc(cc3)N)C=CC1=N,Inactive,0,,12,20.96414,325.9999952,3,3,5,75.89,337.1345753,4.033,0,0.022727273,377,0
144205842,CCOc1c2c(c(cc1)S(=O)(=O)O)cccn2,Inactive,0,,10,21.737277,203.7837697,4,1,5,84.87,253.0408788,1.057,0,0.071428571,214,0
144205843,CCOC(=O)c1cc(ccc1)N,Inactive,0,,6,25.088105,229.7273879,6,2,7,115.07,261.0670936,0.727,0,0.09375,129,0
144205845,c1ccc(cc1)[C@H](C(=O)O)O,Inactive,0,,6,9.703656,139.4927223,3,2,4,57.53,152.0473441,0.458,0,0.052631579,101,0
144205847,CCC(C)(C#C)O,Inactive,0,,0,10.93207,115.8496758,1,1,4,20.23,98.07316494,0.763,0,0.235294118,34,0
144205848,CCN(CC)C(=O)c1cnccc1,Inactive,0,,6,19.562898,178.4977586,3,0,5,33.2,178.1106131,1.163,0,0.148148148,140,0
144205850,CC(CN(C)C)O,Inactive,0,,0,16.191691,114.8233687,2,1,6,23.47,103.099714,-0.186,0,0.25,38,0
144205851,COc1cc(cc(c1)O)O,Inactive,0,,6,10.661656,124.8331964,0,2,4,49.69,140.0473441,1.125,0,0.055555556,82,0
144205852,CCOC(=O)c1cnccc1,Inactive,0,,6,14.032863,141.6992558,3,0,4,39.19,151.0633285,1.129,0,0.1,116,0
144205855,CCCCCCCCCC[N+](C)(C)CCCCCCCCCC,Active,85,1.9953,0,55.113936,427.9049584,0,0,22,0,405.2970126,10.25,0,0.305555556,642,0
144205858,c1ccnc(c1)CO,Inactive,0,,6,8.972449,100.9535186,2,1,2,33.12,109.0527638,0.048,0,0.066666667,60,0
144205859,c1cc(ccc1N=C=S)N=C=S,Inactive,0,,6,9.292828,164.2242346,2,0,2,88.9,191.9815901,4.896,0,0,154,0
144205860,Cc1ccccc1N=Nc2cc(c(cc2)N=Nc3c(ccc4ccccc43)O)C,Inactive,0,,22,24.50414,349.1375593,4,1,7,69.67,380.1637113,7.57,0,0.040816327,794,0
144205861,CC(=O)N[C@@H](CCC(=O)O)C(=O)O,Inactive,0,,0,15.559277,176.6668687,6,3,8,103.7,189.0637225,-0.907,0,0.166666667,131,0
144205864,C1[C@@H]([C@H](O[C@H]1n2cnc(nc2=O)N)CO)O,Inconclusive,10,35.4813,6,19.952484,193.4499898,6,3,5,123.49,228.0858549,-1.214,0,0.178571429,227,0
144205866,c1ccc(cc1)C=CCO,Inactive,0,,6,10.93207,139.2082535,1,1,3,20.23,134.0731649,1.813,0,0.05,107,0
144205867,CC1([C@H]2CC[C@H](C2)C1=C)C,Inactive,0,,0,17.491312,154.1669289,0,0,2,0,136.1252005,4.024,0,0.307692308,73,0
144205869,C1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O,Inactive,0,,0,12.84807,126.6310566,5,4,4,90.15,150.0528234,-1.454,0,0.25,76,0
144205870,C1CSSC1CCCCC(=O)N,Inactive,0,,0,18.976105,188.7364533,2,1,5,93.69,205.0595061,1.344,0,0.259259259,155,0
144205871,c1ccc(cc1)COC(=O)c2cnccc2,Inactive,0,,12,16.219277,197.0133441,3,0,4,39.19,213.0789786,2.416,0,0.037037037,265,0
144205872,c1cc(c[n+](c1)[O-])C(=O)O,Inactive,0,,6,8.042035,115.8975133,2,1,3,64.24,139.026943,0.95,0,0,80,0
144205873,C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCc4c3ccc(c4)O,Inactive,0,,6,26.236968,278.0196512,2,3,4,60.69,288.1725446,3.631,0,0.266666667,355,0
144205874,CCCCCCCCCCCCCCCCCC[N+](C)(C)CCC[Si](OC)(OC)OC,Inactive,0,,0,86.274006,554.8958699,3,0,30,27.69,495.3874489,10.467,0,0.288888889,1122,0
144205875,c1ccc(cc1)-c2c(c2=O)-c3ccccc3,Inactive,0,,15,11.89007,196.8254091,0,0,2,17.07,206.0731649,3.602,0,0,243,0
144205879,CCCCCCCCCCCCCCCC[N+](C)(C)CC,Active,61,14.1254,0,50.741108,393.3129891,0,0,20,0,377.2657125,9.323,0,0.303030303,552,0
144205880,CCCCCCCCCCCCCC[N+](C)(C)C,Inconclusive,10,28.1838,0,44.181866,341.4250352,0,0,17,0,335.2187623,7.762,0,0.298245614,396,0
144205881,C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F,Inactive,0,,0,16.842,197.2781904,0,0,19,0,337.9776451,6.584,0,0.3,206,0
144205882,c1ccc(cc1)COC(=O)C=Cc2ccccc2,Inconclusive,10,35.4813,12,18.178898,235.2680791,2,0,5,26.3,238.0993797,3.94,0,0.03125,355,0
144205884,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4CCCC4)CCc5c3ccc(c5)O,Inactive,0,,6,42.229452,401.3946108,2,1,7,46.53,396.266445,7.669,0,0.292307692,777,0
144205886,CC(=O)O[C@H]1CC[C@@H]2[C@H]3CC[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@]4(C#C)OC(=O)C)C,Inactive,0,,0,40.730624,396.2128682,4,0,7,52.6,384.2300595,4.997,0,0.3,634,0
144205887,CCOc1ccc(cc1)NC(=O)CC(C)O,Inactive,0,,6,22.118519,219.673421,3,2,8,58.56,223.1208434,1.624,0,0.151515152,260,0
144205888,Cc1ncc(c(c1O)CO)CSSCc2cnc(c(c2CO)O)C,Inactive,0,,12,29.810554,364.6680714,4,4,13,157.3,440.0398045,2.03,0,0.125,514,0
144205889,CN(C)CCOC(c1ccc(cc1)Cl)c2ccccn2,Active,41,14.1254,12,32.695761,373.9472859,7,2,13,99.96,406.1295495,2.201,0,0.098039216,315,0
144205890,C1Cc2ccccc2C(c3ccccc31)C(=O)N,Inactive,0,,12,16.696105,227.7546126,2,1,1,43.09,237.1153641,2.712,0,0.090909091,223,0
144205891,CCCCCCCC(=O)OCC(CO)O,Inactive,0,,0,26.924554,231.3367377,4,2,13,66.76,218.1518092,1.958,0,0.27027027,252,0
144205893,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCc4c3ccc(c4)OC5CCCC5,Inactive,0,,6,36.898624,372.6719407,1,1,4,29.46,364.2402303,5.833,0,0.288135593,645,0
144205894,C[C@H]\1CC[C@@H](C/C1=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](C)C(C)C)C)O,Inactive,0,,0,50.287522,456.6555027,1,1,12,20.23,398.3548661,10.061,0,0.293333333,693,0
144205896,CC(C)(C)C(=O)C(n1ccnc1)Oc2ccc(cc2)Cl,Inconclusive,10,35.4813,11,25.178519,260.4496001,2,0,9,44.12,292.0978555,3.249,0,0.135135135,305,0
144205897,C(C(Cl)(Cl)Cl)(NC(=O)NC(C(Cl)(Cl)Cl)O)O,Inactive,0,,0,11.357242,232.0305303,5,4,12,81.59,351.8509581,1.952,0,0.181818182,191,0
144205898,C1C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)CBr,Active,41,22.3872,0,9.276035,230.1249852,0,0,8,0,389.7705783,4.158,0,0.3,137,0
144205899,c1cc(c(c(c1)F)C(=O)NC(=O)Nc2cc(c(cc2)Cl)Oc3c(cc(cn3)C(F)(F)F)Cl)F,Inactive,0,,18,24.25907,375.8266199,5,2,12,80.32,505.0019376,6.96,0,0.023255814,917,0
144205900,c1ccc(c(c1)C=O)C=O,Inactive,0,,6,8.475242,128.0660369,2,0,2,34.14,134.0367794,1.414,0,0,80,0
144205901,c1ccc2c(c1)c(=O)c3ccccc3n2CC(=O)O,Inactive,0,,14,15.921277,225.4026227,2,1,3,59.3,253.0738932,4.059,0,0.033333333,243,0
144205903,Cc1cc(c(cc1)Cl)O,Inconclusive,10,31.6228,6,8.072449,122.4638107,0,1,3,20.23,142.0185425,2.675,0,0.0625,67,0
144205904,CCCCCCCCCCC(CCCCCCCC)CO,Inconclusive,10,14.1254,0,45.914694,363.2663779,1,1,20,20.23,298.323566,9.683,0,0.317460317,530,0
144205905,CCCCCC(=Cc1ccccc1)C=O,Inconclusive,10,14.1254,6,20.635726,223.051718,1,0,7,17.07,202.1357652,4.342,0,0.151515152,225,0
144205906,C(C(C(C(C(F)(F)Br)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,Inconclusive,10,35.4813,0,21.741,269.3564551,0,0,25,0,497.8911918,8.821,0,0.307692308,346,0
144205907,c1cc(ccc1NC(=O)Nc2ccc(cc2)[N+](=O)[O-])[N+](=O)[O-],Active,61,14.1254,12,15.72207,251.1013875,3,2,6,127.41,302.0651194,2.266,0,0,489,0
144205909,C[C@@H](CN(C)C)O,Inactive,0,,0,16.191691,114.8233687,2,1,6,23.47,103.099714,-0.186,0,0.25,38,0
144205911,CCCc1ccc(cc1)C(=O)O,Inactive,0,,6,14.076484,165.2944649,2,1,5,37.3,164.0837296,3.107,0,0.125,140,0
144205912,c1ccc(c(c1)-c2ccc(cc2)C(F)(F)F)C(=O)O,Inactive,0,,12,14.405863,221.5152451,2,1,7,37.3,266.0554642,4.502,0,0.035714286,284,0
144205913,COC(=O)CCCCCCCCC=C,Inactive,0,,0,26.924554,228.4158102,2,0,11,26.3,198.1619799,4.68,0,0.25,237,0
144205914,Cc1ccc(cc1)OC(=O)C,Inactive,0,,6,13.80607,147.9984802,1,0,4,26.3,150.0680796,2.244,0,0.095238095,115,0
144205916,c1cc(c[n+](c1)[O-])CO,Inactive,0,,6,9.270449,109.7437453,1,1,3,47.17,125.0476785,0.524,0,0.0625,71,0
144205917,c1ccc(cc1)CNC(=O)Cn2ccnc2[N+](=O)[O-],Inactive,0,,11,19.292484,221.4978668,3,1,6,90.06,260.0909402,1.212,0,0.064516129,348,0
144205918,CCc1ccc(cc1)S(=O)(=O)O,Inactive,0,,6,17.40807,160.6382051,3,1,4,62.75,186.0350652,1.517,0,0.090909091,126,0
144205919,C(C#N)C(=O)NN,Inactive,0,,0,5.764035,94.3155438,4,2,2,78.91,99.04326178,-1.976,0,0.083333333,45,0
144205920,c1c(cc(c(c1I)O)I)[N+](=O)[O-],Inactive,0,,6,11.715621,166.4511166,0,1,5,63.37,390.820239,3.644,0,0,110,0
144205921,CCON=O,Inactive,0,,0,7.020035,69.08918286,0,0,3,38.66,75.0320284,1.275,0,0.2,24,0
144205922,Cc1cc(c(cc1)O)-n2nc3ccccc3n2,Inactive,0,,15,14.005277,186.9601792,2,1,3,50.94,225.090212,4.227,0,0.035714286,239,0
144205923,C([C@H]([C@@H]1[C@@H]([C@@H]2[C@H](O1)O[C@H](O2)C(Cl)(Cl)Cl)O)O)O,Inactive,0,,0,19.033277,220.5859818,6,3,9,88.38,307.9621211,-0.146,0,0.285714286,237,0
144205924,c1cc(cc2nc3c(ccc(c3)N)cc21)N,Active,42,12.5893,28,32.712968,418.5662945,10,6,6,212.84,516.1579742,1.928,0,0,226,0
144205925,C=CC(=O)O,Inactive,0,,0,5.330828,72.75194858,2,1,2,37.3,72.02112937,0.212,0,0,19,0
144205926,CCN1/C(=C\C=C\c2[n+](c3ccccc3cc2)CC)/C=Cc4ccccc41,Inconclusive,10,11.2202,16,31.290175,385.6559746,1,0,6,7.12,480.1062468,8.535,0,0.075471698,658,0
144205929,Cc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)F,Inactive,0,,6,21.886691,212.1159975,2,2,5,84.32,244.0859351,0.151,0,0.2,242,0
144205930,CC(C)CCOC(=O)c1ccc(cc1)N(C)C,Inconclusive,10,35.4813,6,27.811347,245.4751636,3,0,10,29.54,235.1572289,4.025,0,0.184210526,282,0
144205931,CCOC(=O)C(=C(c1ccccc1)c2ccccc2)C#N,Inactive,0,,12,19.932105,275.5838912,3,0,6,50.09,277.1102787,4.152,0,0.055555556,305,0
144205932,Cc1cc(c(c(c1)-n2nc3ccc(cc3n2)Cl)O)C(C)(C)C,Inactive,0,,15,22.077726,271.3551854,2,1,8,50.94,315.1138399,6.455,0,0.125,370,0
144205933,C1C2CC3CC(C2)(CC1C3=O)O,Inactive,0,,0,16.262898,159.3909236,2,1,1,37.3,166.0993797,0.299,0,0.346153846,110,0
144205934,c1ccc(cc1)-c2nc3c([nH]2)cc(cc3)S(=O)(=O)O,Inactive,0,,15,19.38807,212.0528964,4,2,3,91.43,274.0412132,1.864,0,0,319,0
144205936,c1ccc2c(c1)c(=O)[nH]c(=O)o2,Inactive,0,,10,9.958035,135.4965651,0,1,0,63.07,163.026943,1.829,0,0,117,0
144205937,c1cc(ccc1C(=O)O)OCCCOc2ccc(cc2)C(=O)O,Inactive,0,,12,23.239312,287.7249705,4,2,10,93.06,316.0946882,3.252,0,0.076923077,596,0
144205938,c1c(cc(cc1O)O)O,Inactive,0,,6,7.10007,142.2305826,2,5,3,60.69,162.0528234,-0.13,0,0,63,0
144205939,CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)O)C,Inactive,0,,0,33.75421,327.0778524,2,1,7,37.3,302.2245802,6.113,0,0.288461538,354,0
144205940,CC(=O)N[C@H]([C@H](CC(=O)C(=O)O)O)[C@H]([C@@H]([C@@H](CO)O)O)O,Inactive,0,,0,24.304933,281.011714,10,7,16,184.62,309.1059812,-4.456,0,0.2,298,0
144205942,COc1cc2c(ccnc2cc1)[C@H]([C@@H]3CC4CCN3C[C@@H]4C=C)O,Inconclusive,10,,10,31.452968,307.005538,3,1,6,45.59,324.183778,2.604,0,0.1875,483,0
144205945,CCN\1c2ccccc2S/C1=C/C=C/c3[n+](c4ccccc4s3)CC,Active,85,1.4125,15,31.477347,358.7630016,1,0,6,60.66,492.0190887,7.352,0,0.085106383,544,0
144205946,c1cc(ccc1C=Cc2c(cc(cc2)C(=N)N)O)C(=N)N,Inactive,0,,12,37.868968,409.2927295,10,7,11,245.47,472.1086411,1.585,0,0.036363636,437,0
144205947,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,Inconclusive,10,25.1189,0,85.022834,615.3382645,10,1,39,103.3,582.4342982,3.693,0,0.294117647,2282,0
144205948,CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)C,Inconclusive,10,14.1254,0,61.219592,666.1218806,0,0,26,0,536.4382018,14.586,0,0.145833333,1834,0
144205949,CC1(C2CCC(C2)(C1=O)C)C,Inactive,0,,0,18.449312,162.9571556,1,0,3,17.07,152.1201151,1.507,0,0.333333333,80,0
144205950,C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](CO)O)O)O)O)O)O,Inactive,0,,0,30.068968,300.4443092,11,9,17,200.53,344.1318616,-5.004,0,0.255319149,355,0
144205952,Cc1ncc(c(c1O)C=O)COP(=O)(O)O,Inactive,0,,6,23.834484,214.0341014,7,4,8,126.76,265.0351384,-1.703,0,0.068965517,196,0
144205954,CN(C)CCS,Inactive,0,,0,17.798484,131.0137079,1,0,5,42.04,141.0378981,1.247,0,0.210526316,31,0
144205955,CC(=O)OO,Inactive,0,,0,5.330828,66.88264935,3,1,3,46.53,76.01604399,-0.579,0,0.111111111,19,0
144205957,C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C,Inactive,0,,0,48.101108,454.019044,1,1,11,20.23,396.339216,9.88,0,0.273972603,693,0
144205958,CN1CCN(CC1)c2c(cc3c(c2)n(cc(c3=O)C(=O)O)-c4ccc(cc4)F)F,Inactive,0,,16,32.54614,372.0817776,4,1,7,65.78,435.1161256,5.768,0,0.1,622,0
144205959,CN1CCN(CC1)c2c(cc3c4c2OCN(n4cc(c3=O)C(=O)O)C)F,Inactive,0,,10,32.405933,311.6591168,5,1,6,78.25,362.1390333,2.282,0,0.155555556,501,0
144205960,C1COC(O1)(Cn2cncn2)c3c(cc(cc3)Cl)Cl,Inactive,0,3.5481,11,19.997277,225.0494742,4,0,5,49.17,299.022832,2.031,0,0.133333333,286,0
144205961,Cc1cc(c(cc1NC(=O)c2cc(cc(c2O)I)I)Cl)C(C#N)c3ccc(cc3)Cl,Inactive,0,,18,25.602898,408.2109527,3,2,10,73.12,661.852179,7.827,0,0.045454545,730,0
144205962,CCN(CC)C(=O)C(=C(C)OP(=O)(OC)OC)Cl,Inactive,0,,0,38.314933,266.2296024,6,0,13,74.88,299.068937,1.077,0,0.189189189,236,0
144205964,C1[C@@H]([C@H](O[C@H]1n2cc(c(=O)[nH]c2=O)C(F)(F)F)CO)O,Inactive,0,,6,22.106277,233.0413419,3,3,8,104.55,296.0620061,0.105,0,0.193548387,293,0
144205966,C([C@H](COP(=O)(O)O)O)O,Inactive,0,,0,47.296245,354.9583621,8,6,10,169.07,370.2232735,-0.585,0,0.254237288,85,0
144205967,CN(CCCN1c2ccccc2CCc3ccccc31)CC(=O)c4ccc(cc4)Cl,Active,63,5.0119,18,36.367796,419.5239785,3,0,9,23.55,454.1578689,6.525,0,0.118644068,799,0
144205968,C1CN=C(N1)c2cc(ccc2)NC(=O)Nc3cccc(c3)C4=NCCN4,Inactive,0,,12,43.136624,467.773806,11,6,10,164.51,496.2434181,2.158,0,0.117647059,641,0
144205970,CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,Active,83,7.9433,6,49.095522,444.6559278,2,2,18,0,403.3217074,8.2,0,0.232876712,705,0
144205972,CCC(CC)(c1ccccc1)C(=O)OCCOCCN(CC)CC,Active,41,14.1254,6,54.465487,523.9958753,11,4,26,170.9,527.2730465,2.094,0,0.205128205,528,0
144205974,C1C[C@@H]2CN(C(=O)c3c2c(ccc3)C1)[C@@H]4CN5CCC4CC5,Active,42,12.5893,6,32.668175,308.5033119,3,0,1,23.55,332.1655411,3.199,0,0.25,368,0
144205975,C[C@]12CC[C@H](C1(C)C)C[C@H]2O,Inactive,0,,0,19.677726,165.5936143,1,1,4,20.23,154.1357652,2.734,0,0.344827586,73,0
144205976,Cc1ccc(cc1)C=C2C3CCC(C2=O)C3(C)C,Inconclusive,10,15.8489,6,22.82214,250.2267544,1,0,4,17.07,240.1514153,4.168,0,0.210526316,286,0
144205977,C(C(C(F)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F,Inactive,0,,0,14.436,167.847088,0,0,16,0,287.9808386,5.703,0,0.294117647,148,0
144205978,C(OC(C(F)(F)F)C(F)(F)F)F,Inactive,0,,0,13.616621,129.0035359,1,0,11,9.23,200.0072123,3.177,0,0.266666667,90,0
144205979,C(C(OC(F)F)(F)F)(F)Cl,Inactive,0,,0,10.537414,114.7835013,1,0,9,9.23,183.9714335,2.488,0,0.25,70,0
144205980,C[N+]1(CCCCC1COC(=O)C(c2ccccc2)(c3ccccc3)O)C,Inactive,0,,12,48.753417,428.633348,7,1,12,121.34,465.1821233,1.513,0,0.158730159,491,0
144205981,CN1CCCC(=C(c2cccs2)c3cccs3)C1,Active,42,8.9125,10,25.124519,243.9593668,1,0,3,59.72,275.0802415,2.186,0,0.142857143,229,0
144205982,Cc1c(c(=O)ccn1C)O,Inactive,0,,6,12.776863,137.9397299,0,1,3,42.23,139.0633285,2.57,0,0.105263158,76,0
144205983,CCN(CC)CCOC(=O)C1(CCCC1)c2ccccc2,Inactive,0,,12,88.25242,737.513123,12,2,25,184.58,768.3689381,6.368,0,0.214285714,374,0
144205986,Cn1c(=O)n2cnc(c2nn1)C(=O)N,Inactive,0,,9,13.095242,147.0981702,5,1,2,108.17,194.0552234,-1.261,0,0.05,153,0
144205987,c1cc(c(cc1Cl)Cl)C(Cn2ccnc2)OCc3c(scc3)Cl,Active,83,10,16,22.967691,291.9936002,2,0,9,55.29,385.9814171,4.482,0,0.083333333,391,0
144205988,C[C@H]1/C=C/C=C(\C(=O)Nc2c(c3c(c4c(c(c3O)C)O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)c(c2/C=N/N5CCN(CC5)C6CCCC6)O)O)/C,Inactive,0,,10,85.123248,843.3612407,12,6,20,220.15,876.4520735,5.255,0,0.212598425,2291,0
144205990,CC(=O)O[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)N5CCOCC5)C)C)[N+]6(CCCC6)CC=C,Inactive,0,,0,67.349971,567.610802,5,1,10,59,608.3188703,5.88,0,0.315217391,972,0
144205994,Cn1cc(c2ccccc21)C(=O)[C@@H]3CCc4c(C3)[nH]cn4,Inconclusive,10,25.1189,14,25.015726,267.5551854,2,1,3,50.68,315.1138399,2.889,0,0.125,374,0
144205995,C1CC[N+]2(C1)[C@@H]3CC[C@H]2CC(C3)OC(=O)C(c4ccccc4)(c5ccccc5)O,Inactive,0,,12,38.31021,400.0535367,3,1,6,46.53,427.1914215,4.549,0,0.2,631,0
144205996,CC(=O)O[C@H]1CC[C@@H]2[C@@]1(C=CC3=C4CCC(=O)C=C4CC[C@@H]23)C,Inactive,0,,0,30.068968,318.238703,3,0,4,43.37,312.1725446,2.765,0,0.255319149,449,0
144205997,CC(C)(C)c1ccc(cc1)S(=O)(=O)Nc2c(c(nc(n2)-c3ncccn3)OCCO)Oc4ccccc4OC,Inactive,0,,24,49.867003,477.1188897,8,2,16,154.03,551.1838546,3.854,0,0.102941176,936,0
144206000,Cc1ccccc1-n2c(nc3c(c2=O)cc(cc3)N)CF,Inactive,0,,16,20.105898,253.1792332,2,1,5,60.91,283.1120903,2.987,0,0.057142857,319,0
144206001,Cc1cc(=O)c(c[nH]1)C(=O)N[C@H](c2ccc(cc2)O)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)CSc5nnnn5C)C(=O)O,Inactive,0,,17,41.526968,509.6235344,11,5,13,263.1,612.1209371,2.239,0,0.106060606,1332,0
144206002,CCOC(CN1CCN(CC1)CC(C)C(=O)c2ccccc2)c3ccccc3,Active,42,12.5893,12,44.843038,433.4445295,4,0,11,32.78,452.1997337,4.588,0,0.171875,740,0
144206003,CN1C(Nc2cc(c(cc2S1(=O)=O)S(=O)(=O)N)Cl)CCl,Inactive,0,,6,27.797277,256.2893979,7,2,6,126.33,358.9568032,0.566,0,0.096774194,272,0
144206004,CCCSSC(=C(C)N(Cc1cnc(nc1N)C)C=O)CCO,Active,42,11.2202,6,33.434968,330.1430182,6,2,14,142.94,356.134068,0.72,0,0.170212766,442,0
144206005,CCOc1cc(c(cc1C(=O)CCC(=O)O)OCC)OCC,Inactive,0,,6,31.714554,301.5948207,3,1,14,82.06,310.1416384,2.015,0,0.181818182,354,0
144206006,CC[C@]12CC(=C)[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CCCC[C@H]34,Inconclusive,10,31.6228,0,32.79621,337.8866776,1,1,3,20.23,310.2296656,5.492,0,0.301886792,379,0
144206007,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@]45[C@@]3(CC(=C([C@H]4O5)O)C#N)C,Inactive,0,,0,32.092589,322.1519219,4,2,4,76.78,329.1990937,2.644,0,0.333333333,420,0
144206008,CCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C)C(=O)CCl,Inactive,0,,0,41.505417,449.645265,5,1,13,80.67,484.1828082,2.905,0,0.28125,675,0
144206010,CCC(C)(C(=O)O)Oc1ccc(cc1)C2(CCCCC2)c3ccc(cc3)OC(C)(CC)C(=O)O,Inactive,0,,12,45.103452,465.6243427,4,2,16,93.06,468.2511889,7.283,0,0.2,864,0
144206011,Cc1c(c(ccc1)C)NC(=O)CC23CCCN2CCC3,Inconclusive,10,28.1838,6,29.834968,274.8567336,3,1,5,32.34,272.1888634,2.454,0,0.227272727,325,0
144206012,C[C@@H](CSC(=O)c1ccccc1)C(=O)N2C[C@H](C[C@H]2C(=O)O)Sc3ccccc3,Inactive,0,,12,34.557761,389.6463312,5,1,10,125.28,429.1068502,4.111,0,0.134615385,748,0
144206013,Cc1ncc(c(n1)N)CN(/C(=C(\SS/C(=C(\N(C=O)Cc2cnc(nc2N)C)/C)/CCOC(=O)C(C)C)/CCOC(=O)C(C)C)/C)C=O,Inactive,0,,12,68.151522,661.6110349,14,2,29,247.42,702.2981732,1.014,0,0.170212766,1432,0
144206014,CC[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(C#C)O,Inactive,0,,0,27.194968,324.1080022,2,1,3,37.3,308.17763,2.615,0,0.255319149,418,0
144206016,CCN1CC(C(C1=O)(c2ccccc2)c3ccccc3)CCN4CCOCC4,Inactive,0,,12,41.143417,397.3205443,4,0,7,32.78,414.2074059,4.103,0,0.183333333,537,0
144206020,Cn1nnnc1SCC2=C(N3C(=O)[C@H]([C@H]3SC2)NC(=O)/C(=N\OC)/c4csc(n4)N)C(=O)O,Inactive,0,,20,72.502245,801.3421208,22,6,24,539.3,1058.079633,-1.834,0,0.117647059,872,0
144206022,C[C@H](/C=C/[C@H](C1CC1)O)[C@H]2CC[C@@H]/3[C@@]2(CCC\C3=C/C=C\4/C[C@H](C[C@@H](C4=C)O)O)C,Inconclusive,10,35.4813,0,43.72828,441.9470541,3,3,10,60.69,412.2977451,5.82,0,0.271428571,752,0
144206023,C1CCC(CC1)NC(=O)N(CCCl)N=O,Inactive,0,,0,21.147312,212.372746,3,1,5,61.77,233.0931044,2.378,0,0.258064516,206,0
144206024,CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N4CCCCC4)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)[N+]6(CCCCC6)C)C,Inactive,0,,0,72.680799,602.2027713,5,0,11,55.84,636.3501704,7.627,0,0.326530612,1031,0
144206025,CC(=O)Nc1ccc(cc1)OC(=O)c2ccccc2OC(=O)C,Inactive,0,,12,23.764105,287.2950453,4,1,8,81.7,313.0950226,2.563,0,0.052631579,479,0
144206026,C[N+]1(CCc2cc(c(cc2[C@H]1Cc3cc(c(c(c3)OC)OC)OC)OC)OC)CCCOC(=O)CC/C=C/CCC(=O)OCCC[N+]4(CCc5cc(c(cc5[C@H]4Cc6cc(c(c(c6)OC)OC)OC)OC)OC)C,Inactive,0,,24,117.64456,1047.029681,4,0,42,144.9,1098.498661,8.27,0,0.192307692,4264,0
144206027,CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)NC(=O)N4CCN(C4=O)S(=O)(=O)C)C(=O)O)C,Inactive,0,,6,48.136175,452.6782942,13,3,10,207.18,539.1144548,-0.043,0,0.163934426,900,0
144206028,COc1ccc(cc1)-c2cc(=S)ss2,Inactive,0,,11,14.081656,197.0383929,0,0,3,97.8,239.9737279,2.494,0,0.045454545,200,0
144206029,CC(C)c1cc2c(cc1)oc3nc(c(cc3c2=O)C(=O)O)N,Inactive,0,,14,19.796898,262.4855942,4,2,6,106.42,298.0953569,4.409,0,0.083333333,368,0
144206031,CCOc1nc2cccc(c2n1Cc3ccc(cc3)-c4ccccc4-c5n[nH]nn5)C(=O)O,Inconclusive,10,35.4813,26,28.69814,365.4550745,6,2,9,118.81,440.1596885,6.167,0,0.056603774,835,0
144206032,CCN(CC)C(C)C(=O)c1ccccc1,Inactive,0,,6,25.22214,243.1564787,2,0,8,20.31,241.1233419,3.308,0,0.166666667,183,0
144206034,C1[C@H](Oc2c([C@]13C(=O)NC(=O)N3)cc(cc2)F)C(=O)N,Inactive,0,,6,17.58507,226.5388922,6,3,2,110.52,279.065534,-0.242,0,0.1,258,0
144206035,C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)OC(=O)/C=C/c6cc(c(cc6)O)OC)C)C,Inactive,0,,6,68.196006,634.6992461,2,1,18,55.76,602.4335103,13.891,0,0.284313725,1626,0
144206037,C1CC(=O)N(C1=O)CO,Inactive,0,,0,11.548449,114.774446,4,1,2,57.61,129.0425931,-0.542,0,0.1875,58,0
144206038,CC[C@]1(C[C@@H](c2c([C@H]1C(=O)OC)cc3c(c2O)C(=O)c4c(C3=O)cccc4O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7CCC(=O)[C@@H](O7)C)O)N(C)C)O,Inconclusive,10,12.5893,12,78.677178,766.9457023,14,4,21,217.05,847.3181977,3.069,0,0.230088496,2342,0
144206039,CC(C)C(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@@H]([C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)O)C)O[C@H](O2)C6CCCCC6,Active,63,3.9811,0,56.723108,536.2385079,7,1,11,99.13,540.3087037,4.295,0,0.301204819,980,0
144206042,CNC(=O)c1nccc(c1)Oc2ccc(cc2)NC(=O)Nc3cc(c(cc3)Cl)C(F)(F)F,Active,83,7.0795,24,43.873968,520.1153997,9,4,14,155.1,636.1057178,4.805,0,0.044776119,952,0
144206043,CN(C)CC(COc1ccccc1CCc2cc(ccc2)OC)OC(=O)CCC(=O)O,Inconclusive,10,15.8489,12,45.046624,443.5611496,5,1,18,85.3,465.1918154,3.79,0,0.15625,821,0
144206044,CCCCN(CCCC)CC(c1c2-c3c(cc(cc3)Cl)/C(=C/c4ccc(cc4)Cl)/c2cc(c1)Cl)O,Inconclusive,10,12.5893,18,38.222624,484.3657659,2,1,16,23.47,527.1549477,10.143,0,0.149253731,881,0
144206045,C1CC(=O)NC(=O)C1N2Cc3c(C2=O)cccc3N,Inactive,0,,6,19.065691,228.9770913,6,2,2,92.5,259.0956913,-0.437,0,0.125,292,0
144206048,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC=C4[C@@]3(CC[C@@H](C4)O)C,Inactive,0,,0,32.79621,302.6983265,2,2,4,40.46,290.2245802,3.642,0,0.333333333,349,0
144206049,CN=C1C=CC(=C(c2ccc(cc2)N(C)C)c3ccc(cc3)N(C)C)C=C1,Active,85,4.4668,12,34.796589,371.4164072,3,0,9,18.84,357.2204979,5.36,0,0.092592593,523,0
144206050,CN(C)c1cc2c(cc1)nc-3ccc(=[N+](C)C)cc3s2,Inactive,0,,14,27.237726,294.1344569,2,0,5,47.38,319.0909963,4.173,0,0.102564103,338,0
144206051,Cc1cnc(c[n+]1[O-])C(=O)O,Inactive,0,,6,10.455242,126.8942735,3,1,4,77.13,154.0378421,-2.064,0,0.058823529,99,0
144206053,CC(=O)OCC(=O)NCCCOc1cccc(c1)CN2CCCCC2,Inactive,0,,6,40.511003,369.3069094,5,1,11,67.87,384.1815851,2.625,0,0.2,681,0
144206054,CCOC(=O)/C=C(\C)/C=C/C=C(\C)/C=C/c1c(c(c(cc1C)OC)C)C,Inactive,0,,6,37.58621,388.3866569,2,0,15,35.53,354.2194948,6.534,0,0.142857143,671,0
144206055,Cc1ccccc1-n2c(nc3ccccc3c2=O)C,Inactive,0,,16,19.562898,236.1149141,1,0,3,34.89,250.1106131,3.704,0,0.060606061,283,0
144206056,C1C[C@H]2C(=O)N[C@@H](CSSCCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N2C1)Cc3c[nH]c4ccccc43)CC(=O)O)CCCCN=C(N)N)C(=O)N,Inactive,0,,9,68.791143,745.5105734,19,10,13,376.99,831.3156141,-0.086,0,0.169811321,2022,0
144206057,CC[C@@H]1/C=C(/C[C@@H](C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)Cl)/C)O)C)OC)OC)C)\C,Inactive,0,,0,90.150076,809.9395323,12,2,18,158.13,809.4480897,4.417,0,0.282258065,1695,0
144206059,CC1=N[C@@]2([C@H](O1)C[C@@H]3[C@@]2(C[C@@H]([C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)O)C)C(=O)COC(=O)C,Inactive,0,,0,41.915417,427.0931491,7,1,9,102.26,441.2151377,1.915,0,0.26984127,723,0
144206060,CC[N+]1(CCCCC1)CCOC(=O)C(c2ccccc2)(c3ccccc3)O,Inactive,0,,12,38.31021,394.2470361,3,1,10,46.53,447.1409059,4.545,0,0.172413793,557,0
144206062,c1ccc(cc1)C2C(=O)N=C(O2)N,Inactive,0,,6,12.279656,154.9990832,4,1,2,64.68,176.0585775,1.035,0,0.047619048,150,0
144206063,C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OCCO)C)/C)O)OC)C)C)/C)OC,Inactive,0,,0,109.002181,986.1496148,15,3,22,204.66,957.5813563,4.131,0,0.264900662,2577,0
144206064,CN1CCC(CC1)COc2c(cc3c(c2)ncnc3Nc4c(cc(cc4)Br)F)OC,Inconclusive,10,14.1254,16,37.841968,372.7692881,4,1,10,59.51,474.1066663,4.136,0,0.148148148,819,0
144206065,CC[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CCCC[C@H]34)C)O,Inactive,0,,0,34.982624,311.2040844,1,1,4,20.23,288.2453156,6.09,0,0.339622642,351,0
144206066,CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1nc(=O)n(cc1)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O,Inactive,0,,6,67.918385,595.2048707,7,4,27,133.91,565.4090865,10.15,0,0.273684211,1969,0
144206067,CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc32)NC(=O)[C@H](Cc4ccc(cc4)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc5c[nH]c6ccccc65)NC(=O)[C@H](Cc7cnc[nH]7)NC(=O)[C@@H]8CCC(=O)N8,Active,84,2.5119,29,116.867009,1238.492863,27,17,41,484.63,1341.66184,0.197,0,0.157608696,4748,0
144206068,C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OC(=O)C(C)(CO)CO)C)/C)O)OC)C)C)/C)OC,Inactive,0,,0,114.333009,1052.981563,17,4,26,241.96,1029.602486,3.544,0,0.2625,2890,0
144206069,C1Cc2c(C[C@@H]1NS(=O)(=O)c3ccc(cc3)F)c4ccccc4n2CCC(=O)O,Inactive,0,,15,34.234347,350.2856416,5,2,8,96.78,416.1206064,3.379,0,0.12,715,0
144206070,COc1c(cc(cc1)C2(CCC(CC2)C(=O)O)C#N)OC3CCCC3,Inactive,0,,6,32.780175,336.8456899,3,1,7,79.55,343.1783583,3.091,0,0.24,492,0
144206071,Cc1cnc(c(c1OC)C)CS(=O)c2nc3c([nH]2)ccc(n3)OC,Inactive,0,,15,32.507726,285.9343707,4,1,9,109.2,346.1099614,0.808,0,0.119047619,513,0
144206073,Cc1cc(c(cc1Cc2cnc(nc2N)N)OC)OC,Inactive,0,,12,24.829726,249.9360681,4,2,9,96.28,274.1429758,1.305,0,0.105263158,346,0
144206074,CCC(C)(C)c1ccc(cc1)CC(C)CN2C[C@H](O[C@H](C2)C)C,Active,42,12.5893,6,42.158245,348.0368292,2,0,12,12.47,317.2718647,5.492,0,0.25862069,487,0
144206075,CCOC(=O)c1cnc(cc1)C#Cc2cc3c(cc2)SCCC3(C)C,Active,61,8.9125,12,29.431347,336.2608691,3,0,6,64.49,351.1292999,5.615,0,0.152173913,624,0
144206076,CN(C)C(=O)COC(=O)Cc1ccc(cc1)OC(=O)c2ccc(cc2)N=C(N)N,Inactive,0,,12,43.585382,440.2689686,11,3,15,200.06,494.1471348,0.333,0,0.083333333,856,0
144206078,Cc1c(nc[nH]1)CN2CCc3c(C2=O)c4ccccc4n3C,Inconclusive,10,31.6228,14,28.088933,278.5519456,3,1,4,53.92,330.1247389,2.835,0,0.119047619,385,0
144206079,CN(C)CCOc1ccc(cc1)CNC(=O)c2cc(c(cc2)OC)OC,Inactive,0,,12,39.282589,370.4299766,3,1,13,60.03,394.165935,2.979,0,0.12962963,694,0
144206081,CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C,Inactive,0,,6,39.359796,381.6807638,9,4,17,147.84,400.1845659,0.051,0,0.160714286,272,0
144206083,CCCc1nc(c2n1nc([nH]c2=O)-c3c(ccc(c3)S(=O)(=O)N4CCN(CC4)CC)OCC)C,Inactive,0,,15,63.87228,602.2881288,13,5,21,253.41,680.2475771,0.745,0,0.172413793,876,0
144206087,COc1c(cc2c(c1)CC(C2=O)CC3CCN(CC3)Cc4ccccc4)OC,Inconclusive,10,12.5893,12,39.98621,395.1140108,2,0,8,38.77,415.1914215,4.178,0,0.186440678,759,0
144206089,c1ccc2c(c1)cc[nH]2,Inactive,0,25.1189,9,8.312449,100.8623437,0,1,0,15.79,117.0578492,2.175,0,0,70,0
144206090,Cc1c[nH]c2ccccc12,Inactive,0,,9,10.498863,118.1583283,0,1,1,15.79,131.0734993,2.356,0,0.052631579,83,0
144206091,C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C,Inactive,0,,0,52.473936,434.9124355,1,1,11,20.23,388.3705162,11.783,0,0.355263158,669,0
144206092,CCN(CC)CCSCC(=O)O[C@@H]1C[C@@]([C@H]([C@@H]([C@@]23CCC(C1([C@@H]2C(=O)CC3)C)C)C)O)(C)C=C,Active,86,2.2387,0,59.472729,512.5319671,5,1,17,92.14,493.32258,4.884,0,0.296296296,807,0
144206093,CO/N=C(/c1csc(n1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CSC(=O)c4ccco4)C(=O)O,Inactive,0,,10,36.388519,411.6322049,9,3,12,256.26,523.0290109,-2.103,0,0.098039216,946,0
144206094,CC(C)(C)CC(C)(C)c1cc(c(c(c1)-n2nc3ccccc3n2)O)Cc4c(c(cc(c4)C(C)(C)CC(C)(C)C)-n5nc6ccccc6n5)O,Inactive,0,,30,58.62035,624.803669,4,2,22,101.88,658.3995248,15.451,0,0.171717172,1366,0
144206096,CCCCCCCCCCCCCCCCC(C(=O)O)C(CC(=O)O)(C(=O)O)O,Inactive,0,,0,46.60228,442.6903313,7,4,25,132.13,416.2774036,6.581,0,0.275362319,886,0
144206097,C(CC(=O)O)[C@@H](C(=O)O)NC(=O)N,Inactive,0,,0,13.80607,170.3676443,7,4,7,129.72,190.0589714,-1.785,0,0.130434783,131,0
144206098,CC[C@H]([C@H]1[C@H](C[C@@H]([C@@H](O1)[C@@H](C)[C@@H]([C@H](C)C(=O)[C@H](CC)[C@@H]2[C@H](C[C@H]([C@]3(O2)C=C[C@H]([C@@]4(O3)CC[C@@](O4)(C)[C@H]5CC[C@@]([C@@H](O5)C)(CC)O)O)C)C)O)C)C)C(=O)O,Inactive,0,,0,90.206904,779.2846217,11,4,27,161.21,764.5074631,5.407,0,0.30952381,1997,0
144206099,CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,Inconclusive,21,12.5893,0,162.945598,1161.726358,21,1,76,204.83,1122.785261,3.879,0,0.293193717,8664,0
144206100,CC1CCCCN1CCCOC(=O)c2ccccc2,Inconclusive,10,31.6228,6,31.510968,291.4782006,3,0,7,29.54,297.1495567,4.005,0,0.204545455,380,0
144206107,C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2)CC[C@@H]4[C@@]3(CCC(=O)C4)C,Inconclusive,10,25.1189,0,31.567796,291.2716411,1,0,2,17.07,272.2140155,6.291,0,0.333333333,310,0
144206108,c1cncc(c1N)N,Inactive,0,,6,7.652449,96.86082765,3,2,2,64.93,109.0639972,-0.864,0,0,54,0
144206109,Cc1c2c(c(c(c1C)OC(=O)CCC(=O)O)C)CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C,Inactive,0,,6,64.781178,574.479874,3,1,26,72.83,530.3971248,10.992,0,0.27173913,1385,0
144206110,CCOC(=O)c1c[nH]c2cc(c(cc2c1=O)OCC(C)C)OCC(C)C,Inactive,0,,10,37.840589,357.9923753,2,1,14,77.62,361.188923,5.229,0,0.188679245,516,0
144206111,COc1ccc(cc1)-c2c(onc2-c3ccc(cc3)OC)CC(=O)O,Inactive,0,,17,25.290519,298.6305559,2,1,9,81.79,339.1106726,3.727,0,0.071428571,508,0
144206112,Cn1c2c(c(=O)n(c1=O)C)[nH]c(n2)Br,Inactive,0,,9,16.798449,164.3207121,1,1,3,72.68,257.9752376,2.485,0,0.095238095,141,0
144206114,c1ccc(cc1)C(CC(c2ccc(cc2)-c3ccc(cc3)Br)O)c4c(c5ccccc5oc4=O)O,Inactive,0,,28,29.307761,439.5878079,1,2,9,70.67,526.0779713,7.99,0,0.051724138,1016,0
144206115,COc1c(ccc(c1)-c2cc(c(cc2)-[n+]3nc(nn3-c4ccc(cc4)[N+](=O)[O-])-c5ccccc5)OC)-[n+]6nc(nn6-c7ccc(cc7)[N+](=O)[O-])-c8ccccc8,Inactive,0,,46,44.42021,661.3131805,4,0,15,173.92,816.172684,11.292,0,0.022727273,2244,0
144206116,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,Inactive,0,,0,109.07256,796.2687536,8,0,46,121,733.5621552,13.852,0,0.292307692,2460,0
144206117,CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([C@H]3C[C@@H]2[C@@H]1C(=O)OC)[nH]c5c4ccc(c5)OC)OC(=O)COc6ccc(cc6)OC,Active,94,0.1413,15,57.593866,523.7764202,6,1,14,108.55,578.2628162,3.751,0,0.2,1487,0
144206120,C1CN(CC=C1c2cc(ccc2)C(F)(F)F)CCc3cc4ccccc4cc3,Active,86,1.5849,16,31.152761,370.7730898,1,0,8,3.24,417.1471121,6.747,0,0.115384615,775,0
144206121,C1c2c(ccc(c2Cl)Cl)Nc3nc(cn31)O,Inactive,0,,11,13.965656,205.4348047,2,2,3,50.08,290.9732949,4.991,0,0.04,216,0
144206122,CCN(CC)CCCN(C1Cc2ccccc2C1)c3ccccc3,Active,88,0.7943,12,38.269417,360.1410391,2,0,10,6.48,358.2175767,5.551,0,0.178571429,449,0
144206127,CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,Active,41,22.3872,6,52.927522,444.5545262,0,0,20,0,395.3318782,10.272,0,0.260273973,845,0
144206129,CCN(CC)CCOC(=O)c1cnccc1,Inactive,0,,6,37.471382,387.8345318,11,4,18,174.56,414.1638304,-0.842,0,0.163636364,250,0
144206130,C1CCc2c(C1)c(c3CCCc3n2)N,Inactive,0,,6,19.934933,223.3372543,3,2,1,38.91,242.1185909,1.265,0,0.2,159,0
144206131,Cc1cc(=O)n(c(c1)CC(C)CC(C)(C)C)O,Inactive,0,,6,35.940624,339.2430218,2,3,14,88.48,312.2412929,4.173,0,0.222222222,219,0
144206132,CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(=O)N)NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3c[nH]c4ccccc43)NC(=O)[C@H](Cc5cnc[nH]5)NC(=O)[C@@H]6CCC(=O)N6,Inactive,0,,20,118.854216,1235.012447,31,18,44,533.19,1328.662569,-2.092,0,0.169398907,4710,0
144206134,c1ccc2c(c1)cc(n2CC(=O)O)C(=O)Nc3nc(cs3)-c4ccccc4Cl,Inactive,0,,20,23.880898,325.5303233,5,2,7,112.46,411.04444,4.303,0,0.023809524,643,0
144206136,CC1CCN(CC1)CCCC(=O)c2ccc(cc2)F,Inconclusive,10,15.8489,6,28.191554,264.9880063,2,0,7,20.31,263.1685425,3.473,0,0.219512195,397,0
144206137,c1ccc2c(c1)C(OC2=O)OC(=O)c3c(nccc3)Nc4cccc(c4)C(F)(F)F,Inactive,0,,18,25.548691,336.0023591,6,1,9,77.52,414.0827416,5.676,0,0.046511628,714,0
144206140,C1CN(CCN1CCCN2c3cccc4c3c(ccc4)S2(=O)=O)c5ccc(cc5)F,Active,88,0.8913,16,39.855968,365.9374589,5,0,6,52.24,425.1573262,4.945,0,0.12962963,866,0
144206142,CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C1)CC=C,Inactive,0,,9,49.624659,441.1352677,6,2,11,71.68,451.2947254,2.867,0,0.2,738,0
144206145,C=CCn1c2c(nc([nH]c2=O)N)n(c1=O)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O,Inactive,0,,9,27.696519,290.8777505,6,5,8,168.62,339.1178833,-1.633,0,0.146341463,388,0
144206146,CCOC(=O)C1(CCN(CC1)CCC(C#N)(c2ccccc2)c3ccccc3)c4ccccc4,Active,90,0.3548,18,42.009831,477.0141586,4,0,10,53.33,488.223056,6.804,0,0.147058824,829,0
144206147,CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]2C(=C[C@@H](CC2(C)C)O)C)/C)/C,Inactive,0,,0,61.219592,664.262334,2,2,22,40.46,568.428031,11.283,0,0.183673469,1830,0
144206148,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O[C@H]2[C@@H]([C@H]([C@@H](C(O2)C(=O)O)O[C@H]3[C@@H](C([C@@H]([C@H](O3)CO)O)O[C@@H]4[C@@H]([C@H](C([C@H](O4)C(=O)O)O)O)O)NC(=O)C)O)O,Inactive,0,12.5893,0,66.665108,657.0410931,25,14,26,399.71,776.2334857,-6.863,0,0.24742268,1649,0
144206150,CC[C@@]1(c2c(COC1=O)c(=O)n3Cc4c(-c3c2)nc5cccc(c5c4)[N+](=O)[O-])O,Inactive,0,,16,24.786105,330.2609115,4,1,5,124.56,393.0960852,2.8,0,0.113636364,598,0
144206151,C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(c4cccs4)(c5cccs5)O)C,Inactive,0,,10,36.040554,351.4313724,4,1,8,115.54,471.0173623,1.463,0,0.204081633,495,0
144206152,CCc1ccc(cc1)C(=O)C(C)CN2CCCCC2,Inactive,0,,6,31.781382,299.9839585,2,0,7,20.31,295.1702921,4.152,0,0.217391304,358,0
144206153,CCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C(=CC(=O)C4)C)C)C,Active,41,14.1254,0,49.746694,444.5835128,3,0,11,43.37,414.3133952,7.517,0,0.319444444,814,0
144206154,CC(c1cc2c(cc1)Oc3c(C2)cccn3)C(=O)O,Inactive,0,,12,18.405691,228.0390814,3,1,4,59.42,255.0895433,2.353,0,0.09375,315,0
144206156,C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)CCC5=CC(=O)C=C[C@]35C)O,Inactive,0,,0,40.730624,404.0733216,6,2,8,93.06,416.2198887,1.404,0,0.290322581,603,0
144206157,C[N@+]12CCCC[C@@H]1CCC(=C(c3cccs3)c4cccs4)C2,Active,85,2.2387,10,33.436968,328.6269243,0,0,3,56.48,409.0533539,3.746,0,0.191489362,359,0
144206158,c1ccc(cc1)NC(=O)CCCCCCC(=O)NO,Inactive,0,,6,23.78014,262.6256918,3,3,9,78.43,264.1473925,1.852,0,0.153846154,413,0
144206160,CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c3ccccc3)C(=O)O,Inactive,0,,6,26.582933,270.2982101,5,1,6,66.84,289.1314081,1.986,0,0.2,360,0
144206161,CN1C(=O)CC(=O)N(c2c1ccc(c2)Cl)c3ccccc3,Inactive,0,,12,20.507691,260.1162086,4,0,3,40.62,300.0665553,2.283,0,0.058823529,290,0
144206162,C1c2nncn2-c3c(cc(cc3)Cl)C(=N1)c4ccccc4,Inactive,0,,17,17.065277,238.6363582,3,0,2,43.07,294.067224,5.649,0,0.03125,329,0
144206163,CCOc1c2c3c(C[C@@H]4[C@H]5[C@]3(CCN4C)[C@@H](O2)[C@H](C=C5)O)cc1,Inactive,0,,6,30.955761,291.3194786,2,1,5,41.93,313.1677936,1.234,0,0.239130435,381,0
144206164,CCC(=O)N(C1CCN(CC1)CCc2ccccc2)c3ccccc3,Active,85,2.2387,12,35.527796,342.5272806,3,0,7,23.55,336.2201635,3.935,0,0.169811321,583,0
144206165,CC(=O)O[C@H]1C=C[C@H]2[C@H]3Cc4c5[C@]2([C@H]1Oc5c(cc4)OC(=O)C)CCN3C,Inactive,0,,6,34.787761,338.2189838,4,0,7,65.07,369.1576228,1.421,0,0.22,471,0
144206166,Cc1ncc2n1-c3c(cc(cc3)Cl)C(=NC2)c4ccccc4F,Inactive,0,,17,21.967898,292.0666526,2,0,4,30.18,361.054881,5.086,0,0.052631579,361,0
144206167,C=CCN1CC[C@]23[C@@H]4[C@H]1Cc5c2c(c(cc5)O)O[C@H]3[C@H](C=C4)O,Inactive,0,,6,28.366554,312.4505464,2,2,4,52.93,347.1288212,1.617,0,0.195652174,382,0
144206168,C1CC1CN2C(=O)CN=C(c3c2ccc(c3)Cl)c4ccccc4,Inactive,0,,12,23.262519,290.8574771,3,0,4,32.67,324.1029408,3.656,0,0.125,388,0
144206169,CCCCCc1cc2c([C@@H]3C=C(CC[C@H]3C(O2)(C)C)C)c(c1)O,Inconclusive,10,35.4813,6,34.71221,330.8373783,0,1,9,29.46,314.2245802,6.475,0,0.245283019,447,0
144206170,Cc1nnc2n1-c3c(cc(cc3)Cl)C(=NC2)c4ccccc4Cl,Inactive,0,,17,18.578484,271.1434106,3,0,4,43.07,342.0439017,6.122,0,0.057142857,361,0
144206172,c1ccc(cc1)-n2cnnn2,Inactive,0,,11,8.539242,113.920181,3,0,1,43.6,146.0592462,1.776,0,0,113,0
144206173,CCC(=O)O[C@@]1(CCN(C[C@H]1C)C)c2ccccc2,Inactive,0,,6,29.997761,267.7106741,3,0,7,29.54,261.172879,2.65,0,0.214285714,240,0
144206174,CC(C)Cn1cnc2c1c(=O)n(c(=O)n2C)C,Inactive,0,,9,26.667312,214.2210316,1,0,6,61.82,236.1273258,2.63,0,0.181818182,211,0
144206176,CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C,Active,41,19.9526,0,34.100175,333.086164,5,0,9,63.68,331.1783583,3.197,0,0.244897959,489,0
144206177,CN\1CC(=O)N/C1=N/C(=O)Nc2cc(ccc2)Cl,Inactive,0,,6,18.981277,224.159182,6,2,3,73.8,266.0570533,1.879,0,0.068965517,298,0
144206178,C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)C)C)C)O)OC,Inactive,0,,0,88.437662,753.9263998,14,5,19,192.06,794.4452568,2.264,0,0.319672131,2753,0
144206179,COC(C(Cl)Cl)(F)F,Inactive,0,,0,9.534828,111.7918925,1,0,7,9.23,163.9607265,1.911,0,0.25,41,0
144206180,CCCN(CCc1cccs1)[C@H]2CCc3c(C2)cccc3O,Active,86,1,11,31.590175,303.424508,1,1,8,51.71,315.1656854,3.477,0,0.191489362,412,0
144206181,CCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C(=O)COC(=O)C,Inactive,0,,0,47.239038,483.9701612,7,1,15,106.97,508.2272599,2.643,0,0.271428571,798,0
144206183,B([C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c2nccnc2)(O)O,Inactive,0,,12,37.016175,384.6017566,8,4,13,124.44,384.1968857,1.011,0,0.132075472,537,0
144206184,c1ccc(c(c1)-c2nc(no2)-c3cc(ccc3)C(=O)O)F,Inactive,0,,17,15.235863,228.930483,3,1,5,76.22,284.0597204,3.88,0,0,388,0
144206186,C[C@@]12[C@](C[C@@H](O1)n3c4ccccc4c5c6c(c7c8ccccc8n2c7c53)CNC6=O)(CO)O,Inactive,0,,20,30.451347,346.6869898,5,3,4,88.65,439.1532062,5.167,0,0.12962963,598,0
144206189,C1CN(C[C@@H]1C(c2ccccc2)(c3ccccc3)C(=O)N)CCc4cc5c(cc4)OCC5,Active,86,1.7783,18,39.373417,439.4111992,3,1,7,55.56,506.1568903,5.387,0,0.140625,806,0
144206190,CC(C)Nc1c(nccc1)N2CCN(CC2)C(=O)c3cc4c([nH]3)ccc(c4)NS(=O)(=O)C,Active,83,8.9125,15,45.303796,396.7108815,8,3,9,118.81,456.1943598,2.911,0,0.133333333,910,0
144206192,C1CN2CCC1[C@H](C2)OC(=O)N3CCc4ccccc4[C@@H]3c5ccccc5,Active,46,3.9811,12,36.770589,367.668101,4,0,3,32.78,398.1761058,4.084,0,0.181818182,544,0
144206196,CC(C)OP(=O)(OC(C)C)F,Inactive,0,,0,28.777898,164.5978588,3,0,9,45.34,184.0664592,1.399,0,0.24,90,0
144206198,c1cc(ccc1C(C#N)c2c(cc(cc2Cl)-n3c(=O)[nH]c(=O)cn3)Cl)Cl,Inactive,0,,18,16.314863,321.9184731,2,1,6,91.54,405.9791086,4.095,0,0.028571429,572,0
144206199,CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([C@H]3C[C@@H]2[C@@H]1C(=O)OC)[nH]c5ccccc45)OC(=O)c6cc(c(c(c6)OC)OC)OC,Active,92,0.3548,15,57.593866,523.7764202,6,1,14,108.55,578.2628162,3.716,0,0.2,1263,0
144206200,CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C/C(=N/O)/CC[C@H]34,Inconclusive,10,39.8107,0,31.703003,340.3776798,1,2,4,52.82,327.2198292,4.056,0,0.301886792,470,0
144206202,CCCOC(=O)c1ccccc1O,Inactive,0,,6,15.992484,174.0846916,2,1,6,46.53,180.0786442,2.762,0,0.12,157,0
144206203,CCC(c1ccccc1)C(=O)NC(=O)N,Inactive,0,,6,17.220898,201.9475112,4,2,4,72.19,206.1055277,1.594,0,0.103448276,181,0
144206204,CCCCCc1c(cc(cc1)C)O,Inactive,0,,6,19.677726,193.7326661,0,1,7,20.23,178.1357652,4.45,0,0.193548387,174,0
144206205,CCOCC(COc1ccc(cc1)NC(=O)CC[S+](C)C)O,Inactive,0,,12,52.379831,459.4988307,7,2,17,133.37,499.1698444,2.944,0,0.151515152,518,0
144206206,CCCCCCCCCCCC(=O)N(CCO)CCO,Inactive,0,,0,39.013831,320.0231943,4,2,17,60.77,287.2460439,3.808,0,0.283018868,442,0
144206210,CO/N=C(/c1csc(n1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[n+]4ccc(n4CCO)N)C(=O)[O-],Inactive,0,,10,48.300968,482.186083,14,6,16,341.62,620.077752,-6.555,0,0.109375,965,0
144206212,C[N+]1(CC(CC(=C(c2cccs2)c3cccs3)C1)OC)C,Inactive,0,,10,33.166554,315.1816404,1,0,6,65.71,399.0326184,2.334,0,0.159090909,295,0
144206215,CO/N=C(/c1csc(n1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CSc4cnns4)C(=O)O,Inactive,0,,10,36.441312,409.0703273,10,3,11,280.07,548.9784283,-1.928,0,0.102040816,841,0
144206218,c1ccc(cc1)-c2c(c(=O)[nH]c(n2)N)Br,Inactive,0,,12,12.313656,191.1487617,2,2,3,71.77,264.985074,2.513,0,0,177,0
144206219,Cc1cc2c(cc1C(=C)c3ccc(cc3)C(=O)O)C(CCC2(C)C)(C)C,Inactive,0,,12,31.567796,361.2794974,2,1,9,37.3,348.2089301,8.163,0,0.166666667,522,0
144206220,CC1CC(=O)NN=C1c2cc3c(cc2)nc([nH]3)-c4ccc(cc4)OC,Inactive,0,,15,26.704933,316.6612242,4,2,5,79.37,370.1196535,3.876,0,0.088888889,614,0
144206221,CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(CC=C3[C@H]2CCC4=CC(=O)CC[C@@]43C)C)O,Inactive,0,,0,37.58621,387.7071103,5,1,8,80.67,386.2093241,2.286,0,0.275862069,622,0
144206222,CC(C)CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C,Active,40,25.1189,0,45.373866,409.9915435,3,0,9,43.37,386.2820951,6.274,0,0.318181818,671,0
144206223,CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C[C@H](CC2(C)C)O)C)\C)\C)/C)/C,Inactive,0,,0,61.219592,664.262334,2,2,22,40.46,568.428031,10.564,0,0.183673469,1830,0
144206224,C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@]35[C@H](O5)C[C@@H]4c6coc(=O)cc6)C)O,Inactive,0,,6,39.772624,376.7728682,2,1,4,62.97,384.2300595,4.787,0,0.316666667,655,0
144206225,B([C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c2nccnc2)(O)O,Inactive,0,,12,37.016175,384.6017566,8,4,13,124.44,384.1968857,1.011,0,0.132075472,537,0
144206226,Cc1c(c2c(cc1)nc([nH]c2=O)N)Sc3ccncc3,Inactive,0,,16,22.022898,289.5605423,3,2,4,109.96,356.0265374,3.234,0,0.027777778,328,0
144206228,CC1([C@@H]([C@H]1C(=O)OCc2c(c(cc(c2F)F)F)F)C=C(Cl)Cl)C,Inactive,0,,6,21.644484,291.4738415,2,0,13,26.3,370.0150479,5.293,0,0.171428571,418,0
144206229,c1cc(ccc1C=NN/C(=N/N=Cc2ccc(cc2)Cl)/N)Cl,Active,85,3.5481,12,16.371691,283.161119,5,2,8,75.13,333.0548008,6.346,0,0,563,0
144206231,CC(C)(CO)C(C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(C(C)(C)CO)O)O,Inactive,0,,0,54.666694,529.8491882,12,8,27,247.92,554.2444063,-2.09,0,0.230769231,1372,0
144206232,CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,Inactive,0,,0,100.326904,727.0848151,8,0,42,121,677.4995549,11.576,0,0.288135593,2008,0
144206233,c1c[nH]c(=O)[nH]c1=O,Inactive,0,,6,7.608828,97.04853622,0,2,0,65.72,112.0272774,-0.179,0,0,54,0
144206234,CC(CCCC(C)(C)O)CC=O,Inactive,0,,0,22.82214,196.4602997,2,1,10,37.3,172.1463299,2.483,0,0.28125,137,0
144206235,CN1C(=O)C[C@H](NC1=O)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N3CCC[C@H]3C(=O)N,Inactive,0,,5,36.533761,357.0920653,11,4,7,170.59,405.1760668,-3.245,0,0.173076923,587,0
144206236,c1cc(cc(c1)Cl)C(c2cc3c(cc2)nc[nH]3)n4ccnc4,Inconclusive,10,28.1838,20,21.424898,268.7998693,2,1,4,46.5,344.0595518,3.98,0,0.027027027,356,0
144206237,CCCCC(c1ccccc1)O,Inactive,0,,6,17.491312,176.4366815,1,1,6,20.23,164.1201151,3.233,0,0.178571429,144,0
144206238,C(C(F)(F)F)(OC(F)F)Cl,Inactive,0,,0,10.537414,114.7835013,1,0,9,9.23,183.9714335,2.603,0,0.25,72,0
144206239,CCN(CC)CCOC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)OCCN(CC)CC)O)O,Inactive,0,,0,51.249866,382.2626039,8,3,20,94.86,378.2729869,-0.548,0,0.28125,612,0
144206240,CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC,Inactive,0,,0,42.229452,364.1472285,2,0,18,26.3,308.2715304,8.609,0,0.25862069,635,0
144206242,Cn1c(=O)cc(s1)Cl,Inactive,0,,5,10.010828,113.6180998,0,0,2,50.24,148.9702124,0.724,0,0.083333333,51,0
144206243,CC1CCC(C(C1)OC(=O)c2ccccc2O)C(C)C,Inactive,0,,6,29.110968,282.8001252,2,1,8,46.53,276.1725446,5.691,0,0.227272727,304,0
144206248,C1[C@@H]2CC(C[C@H]3N2CC(=O)C1C3)OC(=O)c4c[nH]c5ccccc54,Active,43,7.0795,9,39.184968,356.8754689,7,2,5,125.15,420.1355075,1.734,0,0.188679245,556,0
144206250,C(CO[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O)O,Inactive,0,,0,21.323312,196.0994639,7,5,9,119.61,224.0896029,-2.745,0,0.258064516,191,0
144206251,C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61c7ccccc75,Inactive,0,,12,38.957003,414.4421893,4,0,2,32.78,460.1917558,3.05,0,0.209677419,381,0
144206253,C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)F,Inactive,0,,0,34.822003,364.4556173,5,3,8,94.83,380.1999022,0.373,0,0.303571429,511,0
144206254,CCN(CC)CCOC(=O)C(c1ccccc1)(c2ccccc2)O,Inactive,0,,12,36.753796,372.0115255,4,1,13,49.77,421.1252559,4.823,0,0.148148148,436,0
144206255,C1CCN(CC1)CCOC(=O)C(c2ccccc2)(c3ccccc3)O,Active,42,11.2202,12,33.697382,355.5825156,4,1,8,49.77,375.1601214,3.975,0,0.153846154,517,0
144206256,CN(C)[C@H](Cc1ccccc1)c2ccccc2,Inactive,0,,12,22.750933,233.9573033,1,0,6,3.24,225.1517496,3.744,0,0.111111111,249,0
144206257,CCCCCCCCCCCCCC[n+]1ccc(cc1)C,Inconclusive,10,14.1254,6,41.335452,358.0746031,0,0,15,3.88,325.2536278,10.23,0,0.25862069,579,0
144206258,CC1(c2ccccc2C(=CCCN(C)C)c3ccccc31)C,Inconclusive,10,15.8489,12,30.823382,329.2118355,1,0,7,3.24,327.1753775,6.404,0,0.142857143,349,0
144206260,CCCCCCOc1ccc(c2ccccc21)C(=N)N(CCCC)CCCC,Active,85,2.2387,10,46.951073,433.1756783,2,1,17,36.32,418.2750915,9.539,0,0.205882353,669,0
144206264,CC(C)c1ncc(n1C)[N+](=O)[O-],Inactive,0,,5,16.581277,149.0332503,1,0,6,60.96,169.0851266,1.112,0,0.173913043,107,0
144206265,CN(C)CCC(c1ccccc1)(c2ccccc2Cl)O,Active,84,3.1623,12,24.26414,275.2545824,2,1,9,23.47,289.1233419,3.71,0,0.125,259,0
144206266,Cc1c(oc2c(c1=O)ccc(c2CN(C)C)OC)-c3ccccc3,Inactive,0,,16,31.240554,335.6500723,1,0,8,42.68,359.1288212,5.29,0,0.106382979,400,0
144206268,Cc1cc2c([C@H]3[C@H]4[C@@](O2)(CC[C@@H]5C4(CCCC5(C)C)CO3)C)c(c1)O,Inactive,0,,6,36.62821,334.847131,1,1,5,38.69,342.2194948,5.956,0,0.290909091,422,0
144206269,CC1([C@H]([C@@H](c2c(O1)cc(cc2)OC)c3ccc(cc3)OCCN4CCCC4)c5ccccc5)C,Active,83,10,18,45.990245,446.593016,1,0,10,30.93,457.261694,6.077,0,0.173913043,933,0
144206270,CC(CN1c2ccccc2Sc3c1nccc3)N(C)C,Active,88,0.8913,12,29.84414,285.8709156,3,0,6,44.67,321.1066463,4.391,0,0.12195122,276,0
144206271,CO[C@H]1C[C@@H]2CN3CCc4c([C@H]3C[C@@H]2[C@@H]([C@H]1OC)C(=O)OC)[nH]c5c4ccc(c5)OC,Active,44,4.4668,9,47.757831,416.6076831,5,1,9,73.02,464.2077998,2.728,0,0.230769231,723,0
144206272,CCCOC(c1ccccc1)(c2ccccc2)C(=O)OC3CCN(CC3)C,Inconclusive,10,15.8489,12,39.98621,390.1744849,4,0,10,38.77,403.1914215,4.954,0,0.172413793,504,0
144206273,CCN1c2ccccc2SC1=CC=CC=Cc3[n+](c4ccccc4s3)CC,Active,43,11.2202,15,33.663761,390.7185122,1,0,7,60.66,518.0347387,7.835,0,0.078431373,686,0
144206276,CCCCCCCCCCOc1c(cc2c(c1)c(=O)c(c[nH]2)C(=O)OCC)OCC,Inactive,0,,10,46.586245,427.1763138,2,1,18,77.62,417.2515232,8.26,0,0.215384615,878,0
144206277,CC(C)OC(=O)Nc1cc2c(cc1)nc([nH]2)-c3cscn3,Inactive,0,,14,24.418898,242.5521747,5,2,6,108.14,302.0837467,2.482,0,0.085714286,419,0
144206279,C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O,Inactive,0,,0,52.203522,492.9052347,4,2,10,74.6,470.33961,6.745,0,0.325,728,0
144206280,C[C@@H]1C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O[C@@H](CC2C(O2)/C=C/C1=O)C)OC(=O)C)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C)O[C@H]4C[C@@]([C@H]([C@@H](O4)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O,Inactive,0,,0,97.258869,821.3836134,17,2,27,215.42,841.4459851,2.131,0,0.277777778,2163,0
144206281,CC[C@@H]1C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)N3CCC(=O)CC3C(=O)N[C@H](C(=O)OC([C@@H](C(=O)N1)NC(=O)c4c(cccn4)O)C)c5ccccc5)Cc6ccccc6)C,Inactive,0,,18,72.387143,765.504836,16,4,10,224.72,823.3540908,2.483,0,0.165137615,1908,0
144206282,Cc1c(c(nc(n1)NS(=O)(=O)c2ccc(cc2)N)C)Br,Inactive,0,,12,24.617691,253.1367419,6,2,7,106.35,355.9942588,1.761,0,0.060606061,348,0
144206283,CC(=O)c1cc2c(Sc3ccccc3N2CCCN4CCN(CC4)CCO)cc1,Active,43,7.0795,12,53.458659,595.7466733,13,5,17,221.52,643.2199654,2.28,0,0.12195122,753,0
144206284,CCC(=O)c1cc2c(Sc3ccccc3N2CCCN4CCN(CC4)CCO)cc1,Active,44,5.0119,12,55.645073,613.0426579,13,5,18,221.52,657.2356154,2.533,0,0.129411765,805,0
144206285,CCCCCCCCCCCC[n+]1cc2ccccc2cc1,Active,84,3.1623,16,52.049073,466.4159056,3,0,15,69.46,469.2650651,10.462,0,0.180555556,608,0
144206286,COc1cc(cc(c1OC)OC)C=CC(=O)N2CCN(CC2)CC(=O)N3CCCC3,Inactive,0,,6,53.782245,507.2133342,9,2,14,146.15,533.2373297,0.365,0,0.164383562,844,0
144206288,CC[C@@]1(C[C@H]2C[C@@](c3c(CCN(C2)C1)c4ccccc4[nH]3)(c5c(cc6c(c5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O,Inactive,0,,15,89.20642,816.5880482,15,5,21,237.08,908.387759,2.966,0,0.217741935,1640,0
144206289,Cc1c(c(ccc1)Cl)NC(=O)c2cnc(s2)Nc3nc(nc(c3)N4CCN(CC4)CCO)C,Inactive,0,,17,41.321382,411.492024,9,3,11,134.75,487.1557218,1.991,0,0.13559322,1026,0
144206290,CN1CCC[C@@H]1Cc2c[nH]c3c2cc(cc3)CCS(=O)(=O)c4ccccc4,Active,42,12.5893,15,37.539382,346.5700726,3,1,7,61.55,382.1714991,3.906,0,0.150943396,652,0
144206291,C[C@H]1CCC[C@@]2([C@@H](O2)CC(OC(=O)C[C@@H](C(C(=O)[C@@H](C1O)C)(C)C)O)/C(=C/c3csc(n3)C)/C)C,Inactive,0,,5,54.169487,496.6435185,7,2,11,137.49,507.265459,2.138,0,0.263157895,828,0
144206293,C1C[C@H](N(C1)C(=O)[C@@H]2CSSCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCC(=O)N)Cc3ccccc3)Cc4ccc(cc4)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N,Inactive,0,,12,92.734076,1040.037494,27,14,24,525.81,1128.448085,-2.178,0,0.157534247,3076,0
144206294,c1c(c(cc(c1Cl)Cl)Cl)OCC#CI,Inconclusive,10,35.4813,6,11.138828,207.4817998,0,0,5,9.23,359.8372458,5.301,0,0.055555556,189,0
144206295,CCCCC[C@H](C1[C@H](C[C@H](C[C@H](C[C@H](C[C@H](CC(C(C(/C(=C/C=C/C=C/C=C/C=C/[C@H](C(OC1=O)C)O)/C)O)O)O)O)O)O)O)O)O,Inactive,0,,0,66.280006,691.2234301,12,10,18,228.6,670.3928273,2.402,0,0.228571429,1507,0
144206296,c1cc(c(c(c1)Cl)[N+](=O)[O-])-c2c[nH]cc2Cl,Inconclusive,10,35.4813,11,9.315242,189.1807447,0,1,5,58.93,255.9806328,3.768,0,0,166,0
144206297,c1cc(ccc1N)S(=O)(=O)NC(=S)N,Inactive,0,,6,16.794863,183.4148397,5,3,5,138.68,231.0136185,-0.108,0,0,166,0
144206299,CC1=C(C(=O)C(=C(C1=O)N2CC2)C(COC(=O)N)OC)N3CC3,Inactive,0,,0,30.776933,294.6859726,8,1,9,101.71,321.1324707,-0.48,0,0.19047619,356,0
144206300,CC1C2C(=O)C3(CCC2(C3CC1=O)C)C(C)C(=O)O,Inactive,0,,0,24.73814,258.1783827,4,1,6,71.44,264.1361591,0.491,0,0.307692308,219,0
144206302,c1cc(cc(c1)NC(=O)c2cc(cc(c2O)Br)Br)C(F)(F)F,Inactive,0,,12,16.552656,271.0792433,2,2,9,49.33,436.8873874,5.537,0,0.033333333,369,0
144206303,C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)/C)O)OC)C)C)/C)OC,Inactive,0,,0,102.713353,942.7674188,14,3,19,195.43,913.5551416,4.321,0,0.263888889,2292,0
144206305,CCC1(C(=O)NC(=O)N(C1=O)C)CC,Inactive,0,,0,20.818898,192.318686,5,1,5,66.48,198.1004423,0.575,0,0.214285714,124,0
144206306,c1ccc(cc1)NCCCO,Inactive,0,,6,14.871691,152.8414724,2,2,5,32.26,151.099714,1.746,0,0.125,135,0
144206307,CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)/C[C@H]2C[C@@H](OC(=O)C[C@@H](C[C@@H]3C[C@@H](C([C@@](O3)(C[C@@H]4C/C(=C/C(=O)OC)/C[C@@H](O4)/C=C/C([C@@]1(O2)O)(C)C)O)(C)C)OC(=O)C)O)[C@@H](C)O,Inconclusive,23,0.631,0,94.456076,895.1111682,17,4,26,240.11,904.4456507,3.524,0,0.242424242,2257,0
144206308,C[N+]1(CCc2cc(c3cc2[C@@H]1Cc4ccc(cc4)Oc5c6[C@@H](Cc7cc(c(cc7)OC)O3)[N+](CCc6cc(c5OC)OC)(C)C)OC)C,Inactive,0,,24,69.249936,681.0645298,0,0,12,55.38,906.1601833,7.208,0,0.163265306,1279,0
144206310,CS(=O)(=O)OCC(C(COS(=O)(=O)C)O)O,Inactive,0,,0,32.088898,219.6722282,8,2,11,143.96,278.0130094,-3.292,0,0.2,212,0
144206311,c1cc(ccc1[N+](=O)[O-])[As](=O)(O)O,Inactive,0,,6,18.973242,155.3980443,3,2,5,100.67,246.9461938,1.638,0,0,139,0
144206313,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4CCCC4)CCC5=C(C(=O)CC[C@H]35)O,Inactive,0,,0,45.373866,423.7212962,4,1,7,63.6,414.2770097,6.586,0,0.323529412,806,0
144206316,CC(C)c1c(cc2c(c1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)S(=O)(=O)O,Inactive,0,,6,38.043796,358.4210979,5,2,9,100.05,380.165745,4.114,0,0.240740741,424,0
144206317,CCOC(=O)c1ccccc1O,Inactive,0,,6,13.80607,156.7887069,2,1,5,46.53,166.0629942,2.404,0,0.090909091,127,0
144206319,CCCCCCCCCC(=O)NO,Inactive,0,,0,23.255347,207.4570599,1,2,10,49.33,187.1572289,3.508,0,0.264705882,201,0
144206322,CC(CN1c2ccccc2Sc3c1cc(cc3)C(F)(F)F)CN(C)C,Active,43,11.2202,12,39.095175,426.1891872,6,2,15,106.38,482.1487129,5.107,0,0.120689655,415,0
144206324,Cn1c2c(cc(cc2)N(CCCl)CCCl)nc1CCCC(=O)O,Inactive,0,,9,30.035347,306.5898714,4,1,13,58.36,357.1010823,3.324,0,0.181818182,460,0
144206325,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(Cc5nonc5C4)C,Inconclusive,10,19.9526,5,34.71221,316.0949141,1,1,4,59.15,330.2307282,5.427,0,0.333333333,426,0
144206326,Cc1ncc(c(n1)N)CN(C=O)C(=C(CCO)SSC(=C(C)N(Cc2cnc(nc2N)C)C=O)CCO)C,Inactive,0,,12,49.285038,510.9356219,12,4,21,235.28,562.2144436,-1.558,0,0.138888889,1118,0
144206328,Cc1cc(c(c(c1NC(=O)CN(CC(=O)O)CC(=O)O)C)Br)C,Inactive,0,,6,27.574933,314.1492901,7,3,13,106.94,386.0477338,1.041,0,0.142857143,398,0
144206329,CCCC(=O)OC[C@H]([C@H]([C@H](Cn1c2c(cc(c(c2)C)C)nc3-c1nc(=O)[nH]c3=O)OC(=O)CCC)OC(=O)CCC)OC(=O)CCC,Active,44,10,14,66.793108,634.2428374,10,1,27,185.84,656.3057436,6.824,0,0.208791209,1130,0
144206330,CCCCOC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)OC(=O)C,Inconclusive,10,12.5893,0,48.665038,414.25213,8,0,23,105.2,402.225368,3.506,0,0.258064516,539,0
144206334,CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](c5ccccc5)NC(=O)OC(C)(C)C)O)O)OC(=O)c6ccccc6)(CO4)OC(=O)C)O)C)O,Inactive,0,,12,72.969971,758.767475,15,5,25,224.45,807.3466054,2.405,0,0.216216216,1759,0
144206335,COCC(=O)Nc1c(ccc(c1)Sc2ccccc2)N=C(NC(=O)OC)NC(=O)OC,Active,86,2.2387,12,38.252554,396.8360719,10,3,13,152.65,446.1260054,2.021,0,0.075471698,676,0
144206336,CCCCCCCCCCCCCCCC(=O)OC[C@H]([C@@H]1[C@@H]([C@H](CO1)O)O)O,Inactive,0,,0,50.704694,426.8165633,6,3,22,96.22,402.2981391,6.37,0,0.3,957,0
144206338,C1CCN(CC1)CCC(C2CC3CC2C=C3)(c4ccccc4)O,Active,42,12.5893,6,35.19621,344.4549796,2,1,6,23.47,347.2015923,4.616,0,0.240740741,415,0
144206340,C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2C[C@@H](O[C@@H]([C@@H]2O)C)Oc3cc4cc5c(C(=O)[C@H](C(C5)[C@@H](C(=O)[C@H]([C@@H](C)O)O)OC)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O)O[C@H]8C[C@]([C@@H]([C@H](O8)C)O)(C)O)c(c4c(c3C)O)O)O)O,Inactive,0,,10,106.075732,979.8062195,21,11,35,358.2,1084.472653,-0.394,0,0.263157895,3779,0
144206342,CC(=CCC/C(=C/CC/C(=C/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)C,Inactive,0,,0,54.66035,511.6172453,0,0,23,0,410.3912516,11.482,0,0.225,1016,0
144206343,C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C,Inactive,0,,0,50.287522,441.0662035,2,2,12,40.46,402.3497807,8.553,0,0.333333333,698,0
144206344,c1c(oc(c1)[N+](=O)[O-])C=CC(=NN=C(N)N)C=Cc2ccc(o2)[N+](=O)[O-],Active,92,0.0891,10,19.462484,296.5446605,4,2,11,189.32,360.0818321,1.896,0,0,577,0
144206345,CCN(CC)CCO[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CCC4=O)C)C,Inactive,0,,0,51.188694,438.6020622,3,0,10,29.54,423.2904073,4.765,0,0.309859155,696,0
144206347,CC/C(=C(/CC)\c1ccc(cc1)OP(=O)(O)O)/c2ccc(cc2)OP(=O)(O)O,Inactive,0,,12,44.758554,364.8923741,6,4,14,153.14,428.0789909,2.702,0,0.08,652,0
144206348,c1nc2c(n1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O)nc(nc2N)F,Inactive,0,,9,21.517484,208.3133607,8,4,7,139.54,285.0873321,-1.167,0,0.15625,305,0
144206349,c1cc(c(cc1Cl)Cl)CO,Inactive,0,,6,7.399242,137.6748785,1,1,4,20.23,175.9795702,2.455,0,0.0625,84,0
144206351,CO/N=C(/c1csc(n1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[n+]4cccc5c4CCC5)C(=O)[O-],Inactive,0,,11,48.300968,488.2973724,12,4,12,290.44,612.0766893,-2.619,0,0.125,959,0
144206352,c1csc(c1)CNc2cc(c(cc2-c3n[nH]nn3)S(=O)(=O)N)Cl,Inactive,0,,16,21.861277,263.6738177,7,3,7,163.27,370.0073433,1.972,0,0.029411765,393,0
144206353,CCOCCn1c(nc2ccccc12)N3CCN(CCC3)C,Active,88,1,9,50.177038,495.9341098,12,4,15,182.73,534.2325787,1.844,0,0.138888889,389,0
144206358,Cc1cnc(c[n+]1[O-])C(=O)O,Inactive,0,,6,10.455242,126.8942735,3,1,4,77.13,154.0378421,-2.064,0,0.058823529,99,0
144206361,c1ccc2c(c1)c(nnc2Nc3ccc(cc3)Cl)Cc4ccncc4,Inconclusive,10,22.3872,22,20.118105,291.6473793,4,1,5,50.7,346.0985242,4.36,0,0.025,572,0
144206362,CC(=O)Nc1ccc(cc1)NC(=S)NC(=O)c2ccc(cc2)C(C)(C)C,Active,83,8.9125,12,30.179761,353.3148636,5,3,10,102.32,369.151098,4.516,0,0.102040816,659,0
144206364,CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)OC(=O)C)CCC4=C/C(=N/O)/CC[C@H]34,Inactive,0,,0,36.763417,381.1234171,2,1,6,58.89,369.2303939,4.796,0,0.293103448,568,0
144206365,CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)Oc2c(c(c3c(c2C)CC[C@@](O3)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C)/C)/C,Inactive,0,,6,87.873732,810.7328811,1,0,32,35.53,712.5794463,17.956,0,0.25,2554,0
144206366,C[N+](C)(C)CCCC(=O)OC,Inactive,0,,0,25.191726,196.6326171,2,0,9,26.3,195.1026065,0.603,0,0.233333333,111,0
144206367,C[N+]1(CCCCC1)CC2COC(O2)(C3CCCCC3)c4ccccc4,Inconclusive,10,35.4813,6,43.641038,383.2433835,2,0,5,18.46,471.1634273,5.315,0,0.266666667,481,0
174006889,C[N+]1([C@@H]2CC(C[C@H]1[C@@H]3[C@@H]2O3)OC(=O)[C@H](CO)c4ccccc4)C,Inactive,0,,6,33.666968,296.4884087,4,1,8,59.06,318.1705332,0.595,1,0.234042553,456,0
10319120,c1ccc(cc1)-c2c(c(=O)[nH]c(n2)N)CCCN,Inactive,2,-2.69054,12,19.109312,234.7498568,3,3,6,97.79,244.1324111,1.353,0,0.088235294,257,1
10319121,CC1C(CC(C(O1)OC2C(C(C(C(C2O)O)O)O)O)N)N=C(C(=O)O)N,Inactive,9,-9.07043,0,32.120175,332.8167296,12,8,13,221.31,379.1590794,-5.108,0,0.235294118,531,1
10319154,C1C(C(OC1n2cnc3c2ncnc3N)CN)O,Active,23,-23.4774,9,21.840898,195.6621087,7,3,5,125.1,250.1178237,-0.883,0,0.15625,275,1
10319168,Cn1c2c(c(=O)n(c1=O)C)[nH]c(n2)C3CC(=O)CC(N3)c4nc5c([nH]4)c(=O)n(c(=O)n5C)C,Inactive,8,-8.88887,18,40.287347,372.7917202,4,3,6,174.46,455.1665648,2.205,0,0.148148148,805,1
10319176,C1CN(CCN1)CCCSc2c(ccc(c2)Cl)Cl,Inactive,18,18.7631,6,25.437726,260.8066453,2,1,7,40.57,304.0567749,3.558,0,0.194444444,336,1
10319183,c1nc2c(n1C3C(C(C(O3)CN)O)O)nc([nH]c2=O)N,Inactive,5,5.65919,9,22.138898,224.1425621,7,5,6,165.3,282.1076529,-1.438,0,0.147058824,305,1
10319198,CC(C1CCC2C1(CCC3C2CCc4c3ccc(c4)O)C)NCCN(C)C,Active,22,22.1331,6,44.181866,386.2086259,2,2,10,35.5,370.2984138,5.907,0,0.276923077,646,1
10319216,C1C(NC(c2c1c3ccccc3[nH]2)CCCCO)C(=O)O,Inactive,5,-5.00361,9,24.14214,261.6047436,4,4,7,85.35,288.1473925,1.727,0,0.170731707,353,1
10319223,C1CN(C(N1)OCc2ccccc2)Cc3ccccc3,Inactive,7,7.68786,12,26.42014,258.6838162,3,1,5,24.5,268.1575633,3.008,0,0.125,401,1
10319249,c1cc2c(cc1OC(=O)C(=O)O)c(c[nH]2)CCN,Active,28,-28.9034,9,16.950484,210.9310318,4,3,7,105.41,248.0797069,0.587,0,0.066666667,284,1
10319253,c1cc(c(cc1C(=O)CC(C(=O)O)N)O)N,Inactive,19,-19.5287,6,13.714484,202.23198,5,4,8,126.64,224.0797069,-2.522,0,0.071428571,219,1
10319266,CC(CCN)(CCN)[N+](=O)[O-],Inactive,18,-18.1919,0,16.334105,160.2666418,2,2,9,95.18,161.1164267,-0.441,0,0.230769231,86,1
10319280,c1ccc2c(c1)nc(s2)SCCN,Inactive,2,2.62248,9,16.15207,166.1731367,2,1,4,92.45,210.0285403,1.465,0,0.086956522,172,1
10319284,c1ccc(cc1)CC(CC(=O)O)(C(=O)O)N,Inactive,1,1.88254,6,15.467691,208.5312044,5,3,8,100.62,223.0844579,-2.152,0,0.103448276,198,1
10319285,C1CSC(N1)C(C(=O)O)N2C(=O)c3ccccc3C2=O,Inactive,7,7.46212,6,20.912484,245.2795818,6,2,4,112.01,292.0517779,1.102,0,0.125,275,1
10319286,C1CSC(N1)C(C(=O)O)N2Cc3ccccc3C2,Inactive,7,-7.97847,6,23.369312,232.9720458,4,2,4,77.87,264.0932488,1.429,0,0.176470588,253,1
10319298,C(C(CSP(=O)(O)O)O)N,Inactive,13,-13.2941,0,18.71007,144.9383571,5,4,8,138.89,187.0068154,-2.51,0,0.15,85,1
10319300,C(CC(C(=O)O)N)CN,Inactive,9,-9.76867,0,12.756484,131.9738969,4,3,7,89.34,132.0898776,-3.307,0,0.19047619,74,1
10319313,CC1(C2CCC1(C(C2)OCC(C)(C)N)C)C,Inactive,6,6.96596,0,30.772589,245.774313,2,1,9,35.25,225.2092645,3.354,0,0.325581395,193,1
10319331,C1CS(=O)(=O)C(N1)(CN2C(=O)c3ccccc3C2=O)C(=O)O,Inactive,4,4.43686,6,25.108484,262.8600352,8,2,4,129.23,324.0416071,0.818,0,0.117647059,311,1
10319335,c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CO)O)N,Inactive,13,13.4341,9,21.840898,204.4523354,8,4,6,145.33,266.1127383,-1.484,0,0.151515152,288,1
10319352,c1ccc(cc1)C2C3C(NC(C(C3=O)C(N2)c4ccccc4)c5ccccc5)c6ccccc6,Inactive,2,2.7573,24,32.887796,423.5030139,3,2,4,41.13,444.2201635,5.645,0,0.096774194,731,1
10319358,c1ccc-2c(c1)C(c3ccccc32)SCC(C(=O)O)N,Inactive,1,1.82315,12,18.976105,255.0538634,3,2,6,88.62,285.0823497,0.642,0,0.085714286,314,1
10319359,c1ccc(cc1)CNCc2ccc(cc2)C(=O)O,Inactive,8,-8.85532,12,18.016105,231.6053134,3,2,6,49.33,241.1102787,2.859,0,0.060606061,353,1
10319362,C(CSCCN)C(=O)O,Inactive,3,3.80783,0,14.603277,139.4861608,3,2,7,88.62,149.0510496,-0.055,0,0.2,87,1
10319371,c1ccc2c(c1)-c3ccccc3C2(c4ccc(cc4)Cl)SCC(C(=O)O)N,Inactive,10,10.6402,18,22.675726,342.8750041,3,2,8,88.62,395.0746775,3.427,0,0.066666667,447,1
10319400,Cc1cccc(c1CC2C3C(CCN2)c4ccccc4N3)C(=O)O,Active,32,32.0736,12,26.328554,304.3690793,4,3,5,61.36,322.1681279,3.14,0,0.152173913,427,1
10319414,C1C2C=CC1C(C2C(=O)O)N,Inactive,0,0.332285,6,25.358519,271.5619503,6,3,5,126.07,311.0827436,0.731,0,0.131578947,91,1
10319416,C1CCC(CC1)NCCNc2c3ccc(cc3ncc2)Cl,Active,63,63.1576,10,27.110554,278.7378761,3,2,6,36.95,303.1502254,3.835,0,0.186046512,464,1
10319419,c1ccc(cc1)CNCc2c3cccnc3c(cc2)O,Inactive,7,7.54978,16,19.471312,242.5108987,2,2,5,45.15,264.1262631,2.941,0,0.055555556,387,1
10319427,CCC1CN2CCc3cc(c(cc3C2CC1CC4c5c(CCN4)c6c([nH]5)ccc(c6)O)OC)OC,Active,35,35.828,15,47.580659,444.2070105,2,3,9,69.75,475.283492,4.507,0,0.208333333,960,1
10319429,C1CN2CC3=CCOC(C4C3CC2C1(C4N)C(=O)C(=O)O)CC(=O)O,Inactive,12,12.9677,0,30.160554,317.3514084,8,3,7,130.16,350.1477864,-1.722,0,0.255319149,391,1
10319439,CCCCNc1c2ccc(cc2ncc1CN)Cl,Active,35,35.8815,10,21.417726,239.206381,3,2,8,50.94,263.1189253,2.865,0,0.138888889,277,1
10319446,C1CCNC(C1)C(c2cc(nc3ccccc32)-c4ccc(cc4)Cl)O,Active,74,74.655,16,25.357347,314.5494463,3,2,5,45.15,352.134241,4.583,0,0.130434783,500,1
10319452,COc1cc(c2c(c1)cccn2)NCCC3CCCCN3,Inactive,7,7.01356,10,29.699761,272.3170351,3,2,6,46.18,285.1841124,2.559,0,0.181818182,406,1
10319453,c1ccc(cc1)CC(CN)P(=O)(O)O,Inactive,9,-9.78287,6,23.082898,190.2491792,4,3,7,93.36,215.0711299,-0.351,0,0.107142857,157,1
10319454,C(CP(=O)(O)O)N,Inactive,5,-5.4101,0,16.523656,100.3431217,4,3,5,93.36,125.0241797,-2.093,0,0.133333333,38,1
10319455,C(C(C(=O)O)N)P(=O)(O)O,Inactive,0,0.268911,0,17.481656,132.583101,6,4,7,130.66,169.014009,-4.774,0,0.111111111,72,1
10319465,C(CNCC(=O)O)C(=O)O,Inactive,2,2.22189,0,12.414863,135.9211314,5,3,7,86.63,147.0531578,-1.254,0,0.157894737,100,1
10319469,CCC1=C(CC2c3cc(c(cc3CCN2C1)OC)OC)CC4c5ccccc5CCN4,Active,47,47.548,12,43.641038,413.084513,2,1,8,33.73,418.2620283,3.101,0,0.2,743,1
10319470,CCC1=C(CC2c3ccccc3CCN2C1)CC4c5cc(c(cc5CCN4)OC)OC,Active,46,46.0478,12,43.641038,413.084513,2,1,8,33.73,418.2620283,3.101,0,0.2,749,1
10319471,C1CCNC(C1)C(c2cc(nc3c2ccc4ccccc43)-c5ccccc5)O,Active,26,26.7666,20,28.216968,339.992941,3,2,4,45.15,368.1888634,5.227,0,0.115384615,549,1
10319474,CC(=C)CNCCN,Inactive,5,-5.54986,0,15.304898,131.6894282,2,2,6,38.05,114.1156984,-0.486,0,0.181818182,65,1
10319483,C(COCC(C(=O)O)N)N,Inactive,1,1.71269,0,14.672484,140.7641236,5,3,8,98.57,148.0847922,-4.213,0,0.181818182,98,1
10319507,c1cc-2c(cc1Cl)C(c3cc(cc(c23)Cl)Cl)NCCO,Active,46,46.8694,12,15.038484,258.72829,2,2,7,32.26,326.998447,4.184,0,0.09375,279,1
10319516,c1c[nH]c(c1)C(=O)c2c(ccc(c2)Cl)NC(=O)CN,Inactive,0,0.939509,11,16.114484,234.2179323,4,3,6,87.98,277.0618043,1.587,0,0.032258065,277,1
10319525,C1c2cc3ccccc3nc2C(N1)CC(=O)O,Inactive,11,-11.4272,10,16.056484,198.2901043,4,2,3,62.22,228.0898776,1.486,0,0.103448276,253,1
10319526,C(C(C(=O)O)N)S(=O)CC(=O)N,Inactive,5,5.22564,0,15.90607,165.4269157,6,3,7,142.69,194.0361278,-5.851,0,0.136363636,120,1
10319532,c1ccc(cc1)NC(=O)CN,Inactive,5,5.81269,6,11.89007,143.9057893,3,2,3,55.12,150.0793129,0.172,0,0.047619048,118,1
10319536,c1c(nc(s1)CCN)-c2nc(cs2)C(=O)O,Inactive,8,8.93288,10,17.336863,192.1138916,5,2,6,145.58,255.0136185,-2.251,0,0.08,251,1
10319538,CC1C(C(CC(O1)OC2CC(Cc3c(c4c(c(c23)O)C(=O)c5c(C4=O)cccc5OC)O)(C(=NO)C)O)N)O,Active,36,36.3339,12,39.80021,478.1334092,7,6,13,201.36,542.1900452,1.236,0,0.173913043,919,1
10319551,c1cc2c([nH]nc2cc1)CC(C(=O)O)N,Inactive,16,-16.1385,9,12.983277,172.3918281,4,3,5,92,205.0851266,-0.931,0,0.076923077,195,1
10319554,C(C(C(=O)O)N)(C(=O)O)N,Inactive,1,-1.73107,0,9.341656,129.621907,6,4,7,126.64,148.0484067,-4.538,0,0.111111111,70,1
10319569,C1CCC(CC1)NC2c3ccccc3C(=O)C2=Cc4ccccc4,Inactive,0,-0.192711,12,26.761761,316.537603,2,1,3,29.1,317.1779644,4.696,0,0.14893617,447,1
10319576,c1ccc(cc1)C2NC(SC(=S)N2)c3ccccc3,Inactive,8,8.24063,12,20.044898,249.6832096,2,2,2,81.45,286.0598404,3.483,0,0.060606061,317,1
10319577,CC1C(OC(=O)CC(CC(CC(CCC(C(CC(=O)CC(C(C(CC(C=CC=CC=CC=CCCC=CC=CC(C1O)(C)O)OC2C(C(C(C(O2)C)O)N)O)O)C(=O)O)O)O)O)O)O)O)C,Inactive,11,11.8688,0,89.952525,942.2475312,19,13,20,347.68,941.4984146,1.291,0,0.226950355,2803,1
10319579,C(C(=O)O)NCP(=O)(O)O,Inactive,1,-1.19965,0,18.801656,132.583101,6,4,7,116.67,169.014009,-2.679,0,0.111111111,87,1
10319582,Cc1cn(c(=O)[nH]c1=O)CCC(C(=O)O)N,Inactive,2,2.71313,6,19.065691,209.4692143,3,3,7,118.18,227.0906059,-2.415,0,0.137931034,221,1
10319586,CC(c1cc2cc(c(cc2cc1)OC)OC)NCC#N,Inactive,1,1.27835,10,24.829726,259.8980582,2,1,8,54.28,270.1368278,2.381,0,0.131578947,367,1
10319589,COc1c(cc2c(c1)CCN=C2CCN)OC,Active,26,26.8941,6,24.169726,226.8194804,2,1,7,56.84,234.1368278,0.569,0,0.171428571,235,1
10319593,C1Oc2c(O1)cc(c(c2)CNCCc3ccc(cc3)O)Br,Inactive,0,-0.60457,12,23.273312,267.2551437,1,2,7,50.72,349.0313555,3.283,0,0.108108108,475,1
10319596,c1cc(ccc1CC(=O)OCN)Br,Inactive,16,-16.9074,12,29.657726,321.6210799,6,2,9,115.07,415.0089058,2.982,0,0.071428571,174,1
10319597,CC(C)(CN)SCc1ccccc1,Inactive,1,1.56001,6,20.204519,197.152239,1,1,7,51.32,195.1081705,2.607,0,0.166666667,161,1
10319618,C(C(C(=O)O)N)NO,Inactive,10,-10.554,0,8.383656,106.1721544,3,4,6,95.58,120.0534921,-3.687,0,0.125,54,1
10319623,C(C(=O)O)NC(=O)C1C(OC(N1)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F,Inactive,7,-7.51398,0,26.147242,293.8520623,6,3,20,87.66,446.0135953,3.98,0,0.235294118,404,1
10319639,C(C(C(=O)O)NC(=O)CN)O,Inactive,8,-8.55483,0,12.84807,146.9178916,6,4,7,112.65,162.0640568,-4.784,0,0.142857143,94,1
10319642,C1CNCCC1(c2ccccc2)C(=O)N3CCOCC3,Inactive,9,9.74448,6,29.564554,266.3509756,4,1,2,41.57,274.1681279,1.179,0,0.214285714,301,1
10319655,C(CCO)CC(C(=O)O)N,Inactive,9,9.90331,0,14.509691,147.0633481,4,3,8,83.55,147.0895433,-2.882,0,0.217391304,98,1
10319659,C1CCN(CC1)CCC2CCCCN2,Inactive,0,-0.956761,0,28.876968,213.3888772,2,1,3,15.27,196.1939488,1.8,0,0.315789474,212,1
10319662,c1cc(c(cc1S(=O)(=O)O)[N+](=O)[O-])CCN,Inactive,2,2.55379,6,18.00407,197.5757202,4,2,7,131.91,246.0310424,-0.212,0,0.076923077,186,1
10319668,C(C(c1n[nH]nn1)N)C(=O)N,Inactive,2,-2.74048,5,9.043656,121.3453504,6,3,4,123.57,156.0759589,-1.43,0,0.105263158,104,1
10319679,CNCCC=C1c2ccccc2CCc3ccccc31,Inactive,19,19.4169,12,23.617347,270.8523398,1,1,4,12.03,263.1673997,4.687,0,0.12195122,314,1
10319682,CC1C(C(CC(O1)OC2CC(Cc3c(c4c(c(c23)O)C(=O)c5c(C4=O)cccc5OC)O)(C(=O)CO)O)N)O,Inactive,3,3.43965,12,39.665003,475.9268757,9,6,13,206.07,543.1740607,-0.044,0,0.176470588,919,1
10319691,C1C[NH+]2CCC1C(C2)OC(=O)C(c3ccccc3)(c4ccccc4)O,Active,20,20.4172,12,30.430968,347.2986081,3,2,6,50.97,417.0939557,3.855,0,0.16,446,1
10319706,C(c1n[nH]nn1)C(C(=O)O)N,Inactive,7,-7.37954,5,8.610449,119.1388168,6,3,5,117.78,157.0599745,-2.868,0,0.111111111,106,1
10319707,Cc1c(c2c(n1Cc3ccccc3Cl)ccc(c2)SC)CCN,Active,102,102.395,15,26.977347,304.6691918,1,1,9,56.25,344.1113974,5.024,0,0.113636364,406,1
10319719,Cc1c2c(c(c3c1ccnc3)C)c4c(n2CCCN)ccc(c4)OC,Active,91,91.8837,17,29.699761,299.4351388,2,1,8,53.07,333.1841124,4.009,0,0.125,426,1
10319723,CC(C)(CN)CN,Inactive,12,-12.247,0,13.984898,117.0299022,2,2,6,52.04,102.1156984,-0.292,0,0.238095238,34,1
10319733,CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)NC1,Inactive,5,5.43696,0,49.583901,427.3500463,3,2,5,41.49,413.3293796,5.845,0,0.342465753,755,1
10319736,CN1CCc2cc(c3c4c2C1Cc5ccc(cc5)Oc6c(ccc(c6)CC7c8cc(c(O3)cc8CCN7)O4)OC)OC,Active,79,79.4329,24,49.389038,505.7714005,2,1,5,61.42,562.2467722,4.88,0,0.144736842,1126,1
10319753,C(CSCC(C(=O)O)N)N,Inactive,1,1.00734,0,15.036484,150.482921,4,3,8,114.64,164.0619486,-3.052,0,0.181818182,98,1
10319754,C(C(C(=O)N)N)C(=O)N,Inactive,1,1.57846,0,9.774863,123.0382138,5,3,4,112.2,131.0694765,-2.997,0,0.111111111,63,1
10319762,CC1(C(NC(S1)C(C(=O)OC(C)(C)C)N2C(=O)c3ccccc3C2=O)C(=O)O)C,Inactive,4,-4.60167,6,36.904968,381.2954689,8,2,12,138.31,420.1355075,2.9,0,0.188679245,480,1
10319781,Cc1ccc(cc1)S(=O)(=O)N=C(CNC)Cl,Inactive,2,2.08053,6,23.087691,221.0080771,4,1,7,66.91,260.0386263,1.725,0,0.103448276,232,1
10319799,c1ccc(cc1)CC(C(=O)O)(C(=O)O)N,Inactive,3,-3.14819,6,13.281277,191.2352198,5,3,7,100.62,209.0688078,-1.564,0,0.076923077,168,1
10319807,c1ccc(cc1)CCSCCN,Inactive,4,-4.22083,6,18.018105,179.8562544,1,1,6,51.32,181.0925205,2.273,0,0.148148148,167,1
10319825,c1cc2c(cc1Cl)C(=CS2(=O)=O)CC(C(=O)O)N,Inactive,0,0.213927,6,18.12607,229.8948375,5,2,6,105.84,287.0019065,-1.248,0,0.071428571,236,1
10319840,c1c(cc(c(c1Br)O)Br)CC(C(=O)O)N,Inactive,9,9.07445,6,12.716863,206.3527051,3,3,8,83.55,336.8949173,-0.189,0,0.083333333,183,1
10319843,C1C(C(NC(N1)N)N)C#N,Inactive,10,10.409,0,12.685277,132.3908068,5,4,2,99.89,141.1014454,-2.318,0,0.19047619,84,1
10319847,Cc1ncc(c(c1O)CN)CO,Inactive,4,4.33089,6,13.778484,155.3324747,3,3,6,79.37,168.0898776,-0.581,0,0.125,106,1
10319857,c1cc(cc(c1)[N+](=O)[O-])CC(C(=O)O)N,Inactive,7,7.24598,6,12.48607,184.9359953,3,2,7,106.46,210.0640568,-1.487,0,0.08,185,1
10319864,CCNC(C)(C)C(c1ccc(cc1)Br)SS,Inactive,7,-7.70098,6,23.907726,252.2408667,1,1,10,76.13,319.0064037,4.229,0,0.176470588,211,1
10319889,CC1CC(C(NC1)C(C)c2c(c3c(cc2)C4CC=C5CC(CCC5(C4C3)C)O)C)O,Active,75,75.4653,6,43.295073,420.8971289,3,3,8,52.49,409.2980795,4.792,0,0.275362319,750,1
10319891,CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)N)C)C,Inactive,12,12.6679,0,52.907143,437.118969,1,1,11,26.02,387.3865006,11.716,0,0.350649351,669,1
10319892,COc1ccc(cc1)-c2nc3ccccc3c(c2)C(C4CCCCN4)O,Active,72,72.711,16,30.132968,325.4245899,3,2,6,54.38,348.183778,3.876,0,0.14,561,1
10319898,CC(C)(C(C(=O)O)N)S,Inactive,5,5.98063,0,14.603277,139.4861608,3,2,7,102.12,149.0510496,-1.883,0,0.2,50,1
10319906,c1c([nH]cn1)C(C(C(=O)O)N)O,Inactive,2,2.2546,5,12.116863,140.5274924,5,4,6,112.23,171.0643911,-4.193,0,0.095238095,113,1
10319908,c1cc(ccc1CSCC(CN)O)Cl,Inactive,14,-14.3034,6,17.344898,203.8575489,2,2,8,71.55,231.0484627,1.865,0,0.142857143,212,1
10319918,CC1C(C(CC(O1)OC2CC(Cc3c(c4c(c(c23)O)C(=N)c5c(C4=O)cccc5OC)O)(C(=O)C)O)N)O,Active,32,32.1586,12,39.80021,469.3431825,8,6,12,192.62,526.1951305,0.97,0,0.176470588,894,1
10319935,c1ccc(c(c1)CNCc2ccccc2O)O,Active,23,23.5058,12,17.058105,216.9457875,1,3,6,52.49,229.1102787,3.29,0,0.0625,286,1
10319944,COc1ccc(cc1)CC(c2ccc(cc2)OC)N,Inactive,16,16.8517,12,23.942933,251.5377567,1,1,8,44.48,257.1415788,2.945,0,0.105263158,383,1
10319957,CC(Cc1ccccc1)C(C)N,Inactive,8,8.66645,6,17.924519,178.643215,1,1,6,26.02,163.1360995,2.417,0,0.172413793,131,1
10319974,CC(C)(C(C(=O)O)N)SCc1ccccc1,Inactive,2,2.47187,6,21.162519,229.3922184,3,2,9,88.62,239.0979998,-0.074,0,0.151515152,225,1
10319994,c1ccc(cc1)-c2c(oc(n2)SCCN)-c3ccccc3,Inactive,6,6.00602,17,22.347312,261.0199228,2,1,6,77.35,296.0983341,3.98,0,0.054054054,354,1
10319995,C1CCNC(C1)C(c2cc(c(cc2)O)O)O,Inactive,1,1.4955,6,19.244519,209.953421,2,4,5,72.72,223.1208434,1.178,0,0.181818182,232,1
10320011,c1cc2nc(c(n2cc1)[N+](=O)[O-])SCC(C(=O)O)N,Inactive,1,-1.3079,9,18.06607,216.841607,4,2,8,149.06,282.0422758,-0.496,0,0.068965517,285,1
10320032,C(CP(=O)(O)O)C(C(=O)O)N,Inactive,5,5.50558,0,19.66807,149.8790856,6,4,8,130.66,183.0296591,-4.416,0,0.142857143,96,1
10320033,c1ccc(cc1)CC(N)P(=O)(O)O,Inactive,1,1.70198,6,20.896484,172.9531946,4,3,6,93.36,201.0554799,-0.546,0,0.08,144,1
10320047,CC12CCC(C(C1CCC3C24CCC(C(C3)C4)(COC(=O)CN)O)(C)CO)O,Inactive,14,14.2156,0,42.662659,391.9537207,6,4,11,113.01,395.2671733,2.951,0,0.323076923,592,1
10320048,C1CCCNC(CC1)CN=C(N)N,Inactive,7,7.3231,0,31.186554,255.4408333,8,5,6,159.41,282.1361762,-1.166,0,0.2,159,1
10320053,C1CCNC(C1)C(c2cc(nc3c(cc(cc23)Cl)Cl)C45CC6CCC4CC(C6)C5)O,Inactive,0,-0.229833,10,35.61621,393.0409113,3,2,6,45.15,444.1735189,6.449,0,0.266666667,603,1
10320054,CC(C)(C)NCCC(c1cc(nc2c1cccc2C(F)(F)F)C(F)(F)F)O,Inactive,18,18.3691,10,42.779761,390.9226902,7,5,20,132.72,492.1248778,2.381,0,0.163636364,485,1
10320055,Cc1cc(c2c(c1)c(c3CCC(=Cc4ccc(cc4)Cl)c3n2)C(C5CCCCN5)O)C,Inactive,8,8.83517,16,34.103003,403.3324367,3,2,7,45.15,432.1968412,5.375,0,0.166666667,730,1
10320065,C(C[Se][Se]CCN)N,Inactive,10,-10.3732,0,15.818484,145.3557407,2,2,7,52.04,247.933091,-0.626,0,0.2,74,1
10320090,c1ccc(cc1)Cn2c(c(nn2)CN)N,Inactive,0,0.878568,11,26.589312,240.349514,8,5,8,170.32,301.0939906,-1.767,0,0.055555556,218,1
10320093,CSC1(SC2(S1)NCCN2)SC3=NCCN3,Inactive,1,-1.71983,0,27.724898,225.241638,4,3,4,149.65,294.0101304,0.431,0,0.233333333,224,1
10320095,C1CC2(CN(C1)Cc3ccccc3)NC(CS2)C(=O)O,Inactive,9,9.38211,6,27.74214,267.5640151,4,2,4,77.87,292.1245489,1.812,0,0.2,367,1
10320102,COC(=O)C1C(C(C(C(O1)SCCN)O)O)O,Inactive,5,5.00431,0,33.656933,293.700937,11,6,12,230.52,365.0450378,-3.003,0,0.195121951,227,1
10320104,c1ccc2c(c1)C(=O)N(C2(c3ccc(cc3)Cl)O)CCN,Inactive,2,-2.37283,12,19.096105,262.7526673,4,2,6,66.56,302.0822054,2.197,0,0.083333333,315,1
10320106,C1CNC(N1)Cc2cccc3ccccc32,Inactive,1,-1.51054,10,18.811312,200.6420943,2,2,2,24.06,212.1313485,2.536,0,0.125,225,1
10320107,C1CCC(CC1)(N)P(=O)(O)O,Inactive,4,-4.88534,0,23.082898,157.1706015,4,3,4,93.36,179.0711299,-0.629,0,0.24,85,1
10320125,C1CCNC(C1)C(c2cc(nc3c(cc(cc23)Cl)Cl)C(F)(F)F)O,Active,28,28.7436,10,33.675933,363.3812498,6,3,11,107.9,474.0394681,3.353,0,0.166666667,377,1
10320161,c1ccc(cc1)CCC(c2ccccc2)(C(=O)O)N,Inactive,9,-9.49877,12,18.882519,248.901298,3,2,7,63.32,255.1259288,0.542,0,0.083333333,308,1
10320163,C(C(C(=O)O)N)N=C(N)N,Inactive,1,-1.09028,0,11.23007,134.034974,6,4,7,127.72,146.0803756,-4.301,0,0.1,85,1
10320170,CC(C=Cc1ccccc1)(C(=O)O)N,Inactive,9,-9.51706,6,14.509691,190.950751,3,2,6,63.32,191.0946287,-0.659,0,0.074074074,176,1
10320175,C(CNCC(CO)O)N,Inactive,13,-13.8668,0,15.304898,134.6103556,4,4,8,78.51,134.1055277,-2.333,0,0.217391304,85,1
10320186,C1CN(CCN1CCNC=C(C#N)C#N)C=C(C#N)C#N,Inactive,5,-5.60121,0,23.658105,288.9565192,7,1,5,113.67,281.1388935,-0.532,0,0.166666667,449,1
10320195,CN(C)CCNCCN,Inactive,4,4.71856,0,20.564519,145.3226471,3,2,8,41.29,131.1422475,-1.099,0,0.230769231,87,1
10320198,CNC(Cc1ccccc1)c2c(c(ccc2)OC)O,Inactive,4,4.61704,12,23.346933,251.5377567,1,2,8,41.49,257.1415788,3.175,0,0.105263158,302,1
10320204,C(CN)C(CSP(=O)(O)O)N,Inactive,16,16.5931,0,21.329691,164.4408752,5,4,9,144.68,200.0384499,-2.219,0,0.166666667,109,1
10320223,CC(C)(C)NCC(c1nc(c(cc1)O)CO)O,Inactive,0,-0.94707,6,23.84414,233.3066399,4,4,11,85.61,240.1473925,0.366,0,0.189189189,238,1
10320224,CC(C)NCC(c1c2cccnc2c(cc1)O)O,Inactive,8,8.42253,10,21.657726,230.5790064,3,3,8,65.38,246.1368278,1.508,0,0.138888889,266,1
10320230,c1ccc(c(c1)CSCCN)Cl,Inactive,6,6.41734,6,15.158484,177.7713376,1,1,6,51.32,201.0378981,2.537,0,0.125,148,1
10320238,CS(=N)(=O)CCC(N)P(=O)(O)O,Inactive,8,-8.23204,0,27.507691,173.2311019,6,4,8,142.66,216.0333645,-1.674,0,0.16,107,1
10320251,CC(C(=NO)N)N,Inactive,3,-3.43695,0,8.518863,99.5884612,2,3,5,84.63,103.0745619,-0.826,0,0.125,36,1
10320259,CNC1NC(=O)c2ccccc2N1Cc3ccc(cc3)F,Inactive,9,9.52723,12,22.952312,255.8156919,4,2,5,44.37,285.1277404,3.342,0,0.081081081,359,1
10320276,CCC(C(C)C)(C(=O)O)N,Inactive,13,-13.5068,0,16.696105,155.569106,3,2,8,63.32,145.1102787,-1.701,0,0.24,55,1
10320299,c1ccc(cc1)COc2cc3c(cc2)[nH]cc3C4C(=O)C(=C(O4)N)O,Inactive,12,12.8159,15,22.281312,288.4806307,4,3,6,97.57,336.111007,3.68,0,0.048780488,562,1
10320354,CNCC(c1cc(c(cc1)O)O)SC,Inactive,11,11.7499,6,19.338105,197.4367078,1,3,8,77.79,213.0823497,1.589,0,0.137931034,166,1
10320356,C(CSSCCN)N,Inactive,12,12.8021,0,14.078484,136.7519657,2,2,7,102.64,152.0441904,-0.116,0,0.2,74,1
10320360,C(N)S(=O)(=O)O,Inactive,11,11.6613,0,11.282035,81.72890769,4,2,3,88.77,110.999014,-2.036,0,0.090909091,24,1
10320364,c1cc(ccc1CSCC(C(=O)O)N)I,Inactive,8,8.02481,6,19.286484,220.0770508,3,2,8,88.62,336.9633476,0.302,0,0.111111111,231,1
10320370,CC1(OCC(O1)C2C(C3C(O2)OC(O3)(C)C)N)C,Inactive,5,-5.67468,0,31.877347,233.9867918,6,1,6,72.17,259.1419728,0.204,0,0.307692308,272,1
10320371,CCOC(=O)CCCN,Inactive,4,-4.27833,0,16.425691,138.2731214,3,1,7,52.32,131.0946287,0.076,0,0.227272727,83,1
10320395,C(CN)C(C(=O)O)N,Inactive,4,4.32995,0,10.57007,114.6779123,4,3,6,89.34,118.0742276,-3.665,0,0.166666667,54,1
10320399,CC(CC(C(=O)O)N)C(=O)O,Inactive,1,1.61637,0,13.281277,153.2171161,5,3,8,100.62,161.0688078,-3.056,0,0.181818182,94,1
10320404,c1cc(ccc1CN)C(=O)O,Inactive,10,-10.8379,6,10.136863,141.6992558,3,2,4,63.32,151.0633285,0.759,0,0.05,113,1
10320411,c1cc(ccc1N)S(=O)(=O)NCCN,Inactive,2,2.62478,6,20.027691,184.838259,5,3,6,106.59,215.0728477,-0.722,0,0.074074074,183,1
10320415,C[N+](C)(C)c1ccc(cc1)C(C(=O)O)N,Inactive,18,-18.3348,6,21.522519,205.9021992,3,2,8,63.32,209.1290028,-2.359,1,0.125,183,1
10320416,C1CN(CCN1)CCNC(=S)S,Inactive,6,6.353,0,23.118105,184.6437624,3,2,5,98.19,205.0707395,-0.368,0,0.222222222,150,1
10320423,CC(C)CNCCc1ccccn1,Inactive,4,-4.92251,6,21.657726,189.6399752,2,1,7,24.92,178.1469986,1.607,0,0.193548387,184,1
10320425,c1ccnc(c1)CCNCc2ccco2,Inactive,7,-7.49407,11,19.200898,187.1968104,2,1,5,38.06,202.1106131,0.936,0,0.103448276,257,1
10320434,C1CCNC(C1)CCc2nc3ccccc3cc2,Inactive,2,-2.94848,10,23.84414,235.2340635,2,1,3,24.92,240.1626486,3.143,0,0.184210526,341,1
10320438,c1ccc(cc1)CSCC(C(=O)O)N,Inactive,2,-2.52955,6,16.789691,194.8002491,3,2,7,88.62,211.0666997,-0.766,0,0.111111111,199,1
10320457,c1ccc(cc1)CC(c2n[nH]nn2)N,Inactive,5,-5.74188,11,12.025277,159.5089105,4,2,4,80.48,189.1014454,1.626,0,0.08,190,1
10320488,CC(C)CC(C(=O)O)N,Inactive,6,6.02415,0,14.509691,138.2731214,3,2,7,63.32,131.0946287,-1.389,0,0.227272727,63,1
10320506,CC(C)(C)c1cc(c(c(c1)CN(C)C)O)CNC2CCCCC2,Inactive,18,18.2232,6,39.809038,341.7376048,2,2,12,35.5,318.2671137,4.524,0,0.245614035,411,1
10320511,Cc1c(c(cc(c1)C(C)(C)C)CNC2CCCCC2)O,Inactive,1,-1.4874,6,32.363003,296.1488754,1,2,9,32.26,275.2249145,4.999,0,0.244897959,333,1
10320528,C1CCC(CC1)NCc2c(cc(c(c2)O)CN3COc4ccccc43)O,Inactive,6,6.9832,12,32.979382,333.0917494,2,3,7,64.96,354.1943427,4.431,0,0.173076923,658,1
10320540,CCSCC(C(=O)O)N,Inactive,1,-1.65468,0,14.603277,139.4861608,3,2,7,88.62,149.0510496,-1.853,0,0.2,74,1
10320558,c1ccc(cc1)CCNCC(=O)O,Inactive,2,-2.24136,6,15.829691,176.2912251,3,2,6,49.33,179.0946287,1.074,0,0.115384615,184,1
10320559,C1CN2CC3=CCOC(C4C3CC2C15C4NC6=C(C(=O)C(=O)C=C56)[N+](=O)[O-])CC(=O)O,Inactive,13,13.9114,0,31.643347,373.7000403,7,2,5,139.08,427.13795,-0.16,0,0.230769231,558,1
10320564,CC1C(C(CCN1)CC(=O)O)CC(=O)O,Inactive,10,-10.5803,0,21.160519,210.0445959,5,3,7,86.63,215.115758,-0.024,0,0.25,163,1
10320575,CC(C)C(c1ccccc1)(C(=O)O)N,Inactive,5,-5.80839,6,16.696105,193.5872097,3,2,7,63.32,193.1102787,-0.606,0,0.137931034,132,1
10320579,c1cc2c(cc1Cl)c(ncn2)NCCN,Inactive,8,8.18114,10,15.085277,181.0192027,4,2,5,63.83,222.067224,1.304,0,0.076923077,196,1
10320582,C1CC(CNC1)C(=O)N,Inactive,2,-2.06072,0,14.076484,128.1231962,3,2,1,55.12,128.094963,-0.559,0,0.238095238,69,1
10320587,CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O,Inactive,3,3.78263,0,88.724111,921.1008458,18,12,19,319.61,923.4878499,2.068,0,0.224637681,2704,1
10320588,C(CSS(=O)(=O)CCN)N,Inactive,3,3.89107,0,18.274484,154.3324191,4,2,7,119.86,184.0340196,-1.337,0,0.181818182,92,1
10320593,COc1cc(c(c(c1)CCN)OC)OC,Inactive,5,5.19841,6,23.672519,205.0138951,1,1,9,53.71,211.1208434,0.779,0,0.15625,165,1
10320608,CCC1CCC2C1(CCC3C2CC=C4C3(CC(C(C4)OC(=O)C)N)C)C,Active,63,63.9255,0,47.993487,438.3349892,5,2,10,89.62,419.3035588,6.578,0,0.295774648,542,1
10320609,C1CC(C(C1)(C(=O)O)N)C(=O)O,Inactive,13,-13.4456,0,13.281277,158.156642,5,3,5,100.62,173.0688078,-2.857,0,0.217391304,93,1
10320617,CC(C)(C)CNCCO,Inactive,9,9.77966,0,19.244519,149.415338,2,2,8,32.26,131.1310142,0.588,0,0.269230769,76,1
10320620,C(C(C(C(C(=O)CN)O)O)O)O,Inactive,5,-5.55051,0,19.840519,222.7362241,8,6,12,161.31,239.1005019,-3.986,0,0.181818182,114,1
10320651,c1cc2c(cc1[N+](=O)[O-])c(c[nH]2)CC(C(=O)O)N,Inactive,7,7.32234,9,14.239277,204.6318074,3,3,7,122.25,249.0749558,-1.379,0,0.068965517,260,1
10320663,CNC(c1ccncc1)C(c2ccncc2)NC,Inactive,1,-1.64448,12,23.637726,232.3556147,4,2,7,49.84,242.1531466,0.56,0,0.111111111,260,1
10320667,CN1CCN(CC1)CCCN,Inactive,1,-1.62753,0,24.070933,167.5581576,3,1,5,32.5,157.1578976,-0.712,0,0.266666667,129,1
10320672,CC1=NC(COC1=O)(C)COC(=O)C2(NC(CO2)(C)CO)C,Inactive,5,-5.89133,0,33.694554,292.8128306,8,2,10,106.45,314.1477864,-0.882,0,0.25,420,1
10320673,CCC1(c2c(COC1=O)c(=O)n3Cc4cc5ccccc5nc4-c3c2)OC(=O)CN,Inactive,11,11.2277,16,31.63014,379.8301806,6,1,6,113.51,441.1091484,2.627,0,0.117647059,650,1
10320714,C(CN)CSC(=N)N,Inactive,5,5.48088,0,12.985277,126.6032432,3,3,6,101.19,133.0673684,-0.052,0,0.157894737,65,1
10320721,CC1(CC(CC(N1)(C)C)Nc2ccc(cc2)Nc3ccccc3)C,Inactive,12,12.5002,12,33.683003,330.0742882,3,3,8,36.09,323.2361479,4.791,0,0.169811321,536,1
10320722,C1CCC(C1)(C(=O)NC2(CCCC2)C(=O)O)N,Inactive,4,-4.58767,0,23.78014,234.4866399,5,3,5,92.42,240.1473925,-2.154,0,0.27027027,207,1
10320734,CCC1(c2c(COC1=O)c(=O)n3Cc4c(-c3c2)nc5cccc(c5c4)NC(=O)CN)O,Inactive,7,7.9266,16,31.467347,390.8269408,7,3,6,136.54,456.1200475,1.57,0,0.113207547,728,1
10320740,c1ccc2c(c1)c(=O)cc3-c2nc4c(o3)ccc(c4)CC(C(=O)O)N,Inactive,17,-17.9189,18,20.826105,340.0316123,4,3,7,169.79,397.0909998,0.861,0,0.045454545,518,1
10320755,c1ccnc(c1)CNCCCO,Inactive,5,-5.88705,6,17.284898,163.8382326,3,2,6,45.15,166.1106131,0.02,0,0.153846154,167,1
10320756,c1cnccc1CNCCCO,Inactive,7,-7.86106,6,17.284898,163.8382326,3,2,6,45.15,166.1106131,-0.069,0,0.153846154,167,1
10320760,c1cc2c(cc1[N+](=O)[O-])[nH]cc2CC(C(=O)O)N,Inactive,0,-0.371636,9,15.268484,247.9192477,3,4,9,185.62,312.0705987,-1.521,0,0.058823529,280,1
10320773,CC1Cc2c(c(cc(c2C(N1)C)O)O)-c3cc(c(c4c(cc(cc34)C)OC)O)-c5c(c6c(cc(cc6c(c5)-c7c8CC(NC(c8c(cc7O)O)C)C)C)OC)O,Active,22,22.1883,32,62.956764,748.1444993,4,9,21,201.2,816.3621959,9.25,0,0.133928571,1506,1
10320774,C1CN(CCN1)CCNCc2ccccn2,Inactive,3,3.13131,6,26.48414,216.5730215,4,2,5,40.19,220.1687966,-0.372,0,0.194444444,296,1
10320775,C1CN(CCN1)CCNCc2cnccc2,Inactive,8,-8.79696,6,26.48414,216.5730215,4,2,5,40.19,220.1687966,-0.461,0,0.194444444,296,1
10320776,C1CN(CCN1)CCNCc2ccncc2,Inactive,17,-17.4805,6,26.48414,216.5730215,4,2,5,40.19,220.1687966,-0.461,0,0.194444444,296,1
10320781,C1CCC(C1)(C(=O)O)NC(=O)CN,Inactive,7,-7.76966,0,17.220898,177.6591601,5,3,5,92.42,186.1004423,-3.166,0,0.222222222,126,1
10320782,c1cc2c(C(=O)C(=CC2=O)NCCc3cc(c(c(c3)Br)O)Br)nc1,Inactive,9,9.76164,12,19.594484,306.9221314,4,2,7,79.29,449.9214664,3.735,0,0.055555556,529,1
10320785,c1ccc2c(c1)c(c[nH]2)CC(N)P(=O)(O)O,Inactive,9,-9.13125,9,22.649691,192.6490067,4,4,6,109.15,240.0663789,-0.438,0,0.068965517,210,1
10320786,CP(=O)(C(CCSC)N)O,Inactive,4,-4.74259,0,25.362898,161.9498729,3,2,8,98.43,183.0482863,-0.025,0,0.208333333,85,1
10320798,C1CNCCC1(CCN)[N+](=O)[O-],Inactive,5,-5.41728,0,20.037312,193.0462454,2,2,5,81.19,253.0425889,0.524,0,0.24137931,106,1
10320801,C#CCOC(=O)C(CC(=O)N)N,Inactive,1,-1.70407,0,13.44407,167.4467168,5,2,6,95.41,170.0691422,-1.68,0,0.136363636,131,1
10320812,CC(C)C12CCC3(CCC4C(C3C1)(CCCC4(C)C(=O)O)C)C(C2)CN,Inactive,4,-4.91032,0,42.933073,382.8790252,3,2,9,63.32,361.2980795,7.19,0,0.338461538,403,1
10320825,C1CNCCC1c2ccc(cc2)C=NN=C(N)N,Inactive,6,6.61523,6,21.430933,239.592849,5,3,5,88.79,245.1640456,2.012,0,0.135135135,343,1
10320839,CC(C)NC1(CCN(CC1)Cc2ccccc2)C(=O)N,Inactive,4,-4.60529,6,30.268175,280.9139678,4,2,7,58.36,275.1997624,1.22,0,0.2,355,1
10320843,C(CC(=O)C=[N+]=[N-])C(C(=O)O)N,Inactive,2,2.68088,0,11.754863,161.1474924,5,2,7,80.39,171.0643911,-3.344,0,0.142857143,135,1
10320854,C1CNCCC1CNCCN,Inactive,1,-1.79238,0,21.430933,167.5581576,3,3,5,50.08,157.1578976,-0.6,0,0.266666667,135,1
10320858,CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5C(=O)C4=C3C)C)O)C)NC1,Inactive,18,18.7866,0,46.169073,430.8673556,4,2,5,58.56,425.2929941,1.88,0,0.314285714,738,1
10320889,CC(C(=O)O)NC(=O)C1(CCCC1)N,Inactive,5,-5.0576,0,19.407312,194.9551447,5,3,6,92.42,200.1160924,-2.64,0,0.233333333,156,1
10320899,C1CCC(C1)(C(=O)OCc2ccccc2)N,Inactive,15,15.7126,12,36.020175,359.1649407,6,2,8,115.07,391.1453439,2.912,0,0.134615385,245,1
10320909,c1ccc(cc1)CNCc2c(ccc3ccccc32)S,Inactive,0,-0.845498,16,21.524519,258.5289205,1,1,5,50.83,279.1081705,4.888,0,0.054054054,383,1
10320918,C(CNC(=S)S)N,Inactive,5,5.59868,0,12.165656,116.8195224,2,2,5,108.94,136.0128903,-0.401,0,0.133333333,47,1
10320922,CC(C)CC(C(=O)Nc1cc2ccccc2cc1)N,Inactive,2,2.81268,10,22.82214,253.7442902,3,2,7,55.12,256.1575633,3.399,0,0.128205128,337,1
10320936,CC(C)CCC1(C(=O)NC(=O)NC1=O)CCN,Active,21,-21.487,0,24.304933,237.9074155,6,3,8,101.29,241.1426415,0.669,0,0.222222222,199,1
10320937,CCC1(C(=O)NC(=O)NC1=O)CCNCC,Active,21,-21.6987,0,23.438519,220.6114309,6,3,7,87.3,227.1269914,-0.164,0,0.212121212,211,1
10320941,Cc1ccc(cc1)S(=O)(=O)NC(CN)C(=O)O,Inactive,4,4.40502,6,22.738898,223.3774627,6,3,8,117.87,258.0674279,-2.149,0,0.096774194,232,1
10320942,CC(C)NCCC(c1cc2ccccc2o1)O,Inactive,7,7.88907,9,23.346933,222.2187049,2,2,8,45.4,233.1415788,2.222,0,0.166666667,280,1
10320951,c1cc(cnc1)CNCc2cnccc2,Inactive,5,5.7677,12,17.511691,186.7668852,3,1,4,37.81,199.1109474,0.74,0,0.071428571,252,1
10320955,CC(C(=O)O)NCc1ccc(cc1)OC,Inactive,4,-4.62311,6,19.932105,202.3774364,3,2,8,58.56,209.1051933,1.357,0,0.133333333,225,1
10320957,CC1(C(N2C(S1)C(C2=O)NC(=O)C(C)(C)N)C(=O)O)C,Inactive,3,-3.33696,0,27.904933,270.1461922,7,3,9,138.03,301.1096271,-2.671,0,0.230769231,288,1
10320959,C1CN(CCN1)C(c2cc3c(cc2)OCO3)N4CCNCC4,Inactive,11,-11.4361,6,35.348968,278.624496,4,2,3,49,304.189926,0.163,0,0.217391304,357,1
10320970,c1cnncc1CC(C(=O)O)N,Inactive,0,-0.431092,6,11.456863,146.3967916,5,2,5,89.1,167.0694765,-3.461,0,0.095238095,131,1
10320971,c1cc(nnc1)CC(C(=O)O)N,Inactive,5,5.87149,6,11.456863,146.3967916,5,2,5,89.1,167.0694765,-3.372,0,0.095238095,131,1
10320972,C(C(C(=O)NCC(=O)O)N)O,Inactive,1,-1.63344,0,12.84807,146.9178916,6,4,7,112.65,162.0640568,-4.784,0,0.142857143,107,1
10320975,CC1(C(N2C(S1)C(C2=O)NC(=O)C3(CCCCC3)N)C(=O)O)C,Inactive,8,-8.46609,0,32.277761,309.6776874,7,3,7,138.03,341.1409272,-1.726,0,0.260869565,423,1
10320983,c1ccc2c(c1)c3c(o2)ccc(c3)CCCN,Active,29,29.2102,13,17.654105,202.1950867,1,1,4,39.16,225.1153641,3.059,0,0.09375,282,1
10320986,CC(C(C(=O)O)N)OP(=O)(O)O,Inactive,6,-6.11547,0,21.58407,158.6693123,7,4,9,139.89,199.0245737,-4.725,0,0.136363636,103,1
10320996,c1cnc(nc1)CC(C(=O)O)N,Inactive,1,1.55319,6,12.776863,146.3967916,5,2,5,89.1,167.0694765,-3.583,0,0.095238095,131,1
10320999,C1CCNC(C1)CC(c2cc3c(cc2)c4ccccc4o3)O,Inactive,4,4.41817,13,25.533347,267.8127932,2,2,4,45.4,295.1572289,4.015,0,0.162790698,463,1
10321011,c1ccnc(c1)OCCN,Inactive,0,0.476469,6,13.50807,129.2462634,2,1,4,48.14,138.0793129,0.637,0,0.1,107,1
10321027,C1CN(CCN1CCCN)c2ccccc2,Inactive,0,-0.440965,6,26.257347,222.872246,3,1,5,32.5,219.1735477,1.576,0,0.189189189,277,1
10321048,C1CNCC(=O)Nc2ccc(cc2)S(=O)(=O)c3ccc(cc3)NC(=O)CNCCCN4CCN(CCCNCC(=O)Nc5ccc(cc5)S(=O)(=O)c6ccc(cc6)NC(=O)CNCCCN7CCN(C1)CC7)CC4,Inactive,5,5.80253,24,108.694904,974.9700933,20,8,0,262.52,1056.503749,1.371,0,0.164383562,4356,1
10321056,CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC(=O)C)C)C)C)NC1,Inactive,9,-9.3112,0,54.644315,468.0957836,4,1,7,47.56,455.3399443,6.585,0,0.333333333,927,1
10321059,CCC1CC(=O)N(C1=O)SCC(C(=O)O)N,Inactive,6,-6.00317,0,21.778898,219.6179368,6,2,8,126,246.0674279,-2.673,0,0.2,218,1
10321062,c1ccc(cc1)C(=O)SCC(C(=O)O)N,Inactive,8,8.50753,6,15.561277,200.9540171,4,2,7,105.69,225.0459642,-1.107,0,0.076923077,210,1
10321064,c1ccc(cc1)C(c2ccccc2)SCCN,Active,21,21.8458,12,20.204519,235.1703427,1,1,6,51.32,243.1081705,3.405,0,0.088235294,222,1
10321073,C1CC(NC1)C(=O)O,Inactive,5,5.20191,0,11.456863,108.620678,3,2,2,49.33,115.0633285,-0.185,0,0.235294118,51,1
10321074,CCSCCC(C(=O)O)N,Inactive,2,-2.20691,0,16.789691,156.7821454,3,2,8,88.62,163.0666997,-1.495,0,0.217391304,98,1
10321087,CC(Cc1c[nH]c2ccccc21)(C(=O)O)N,Active,24,-24.4534,9,16.262898,195.9870371,3,3,6,79.11,218.1055277,-1.161,0,0.1,208,1
10321093,c1ccc(cc1)CC(C(=O)O)N,Inactive,16,16.3584,6,12.323277,158.9952404,3,2,5,63.32,165.0789786,-1.379,0,0.086956522,131,1
50104893,CC1=C(C(C(=C(N1)C)[N+](=O)[O-])c2ccccc2C(F)(F)F)C(=O)OC,Inactive,0,,6,24.797105,306.5811882,3,1,12,81.47,356.0983916,5.093,0,0.125,326,1
50105255,CNCC(c1ccc(cc1)O)O,Inconclusive,10,22.3872,6,14.871691,161.6316991,2,3,6,52.49,167.0946287,0.522,0,0.12,140,1
50105515,c1cc2c(cc1O)c(c[nH]2)C[C@@H](C(=O)O)N,Inactive,0,,9,14.076484,187.4812792,3,4,6,99.34,220.0847922,-1.677,0,0.071428571,210,1
50105673,c1ccc(cc1)C(CCNCC(=O)N)c2ccccc2,Inconclusive,10,15.8489,12,22.82214,268.4038162,3,2,7,55.12,268.1575633,2.194,0,0.1,335,1
50105693,C1CNCCC1S(=O)(=O)O,Inconclusive,10,22.3872,0,19.161277,138.5563875,4,2,2,74.78,165.0459642,-0.908,0,0.238095238,78,1
50105710,C1CNCCC1C(=O)O,Inactive,0,,0,13.643277,125.9166627,3,2,2,49.33,129.0789786,-0.26,0,0.25,69,1
50105713,CC(Cc1ccc(cc1)O)(C(=O)O)N,Inactive,0,,6,14.509691,185.0814518,3,3,7,83.55,195.0895433,-1.675,0,0.111111111,170,1
50105715,COc1cc2c(cc1)[nH]c3c2CCNC3,Inactive,0,,9,18.540898,177.4768104,1,2,2,37.05,202.1106131,1.689,0,0.137931034,200,1
50105719,C1C2CC3CC1CC(C2)(C3)N,Inactive,0,,0,19.437726,179.2112155,1,1,1,26.02,187.1127773,2.824,0,0.333333333,91,1
50105721,C1C(C=CC=C1C(=O)O)N,Inactive,0,,0,11.65007,161.7072564,3,2,3,63.32,175.0400062,0.109,0,0.095238095,80,1
50105732,c1cc2c(cccc2Cl)c(c1)S(=O)(=O)NCCCCN,Active,63,4.4668,10,26.993726,288.0666247,4,2,8,80.57,348.0466042,3.211,0,0.102564103,356,1
50105741,C1CN[C@@H]1C(=O)O,Inactive,0,,0,9.270449,91.32469341,3,2,2,49.33,101.0476785,-0.543,0,0.214285714,43,1
50105743,c1cc(ccc1C(=O)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)N=[N+]=[N-],Inactive,0,,6,32.440554,416.2843085,12,5,17,213.55,466.127068,-2.722,0,0.12962963,876,1
50105748,C(CN)CNCCSP(=O)(O)O,Inactive,0,,0,24.836105,181.7368598,5,4,10,130.69,214.0541,-1.866,0,0.185185185,156,1
50105751,C(CCN)CC(=O)O,Inactive,0,,0,13.836484,144.7446632,3,2,6,63.32,153.0556563,0.202,0,0.19047619,65,1
50105780,c1cc(c(cc1C(CN)O)O)O,Inactive,0,,6,19.840519,278.3347812,8,8,13,201.77,319.0903311,-2.351,0,0.102564103,124,1
50105790,C(CCN=C(N)N)CN,Inactive,0,,0,23.307312,198.6133535,8,5,9,173.4,228.089226,-2.668,0,0.133333333,87,1
50105791,c1ccc2c(c1)c(c[nH]2)CCN,Inactive,0,,9,14.631691,170.2185996,1,2,3,41.81,196.0767261,1.922,0,0.076923077,134,1
50105802,C1CC1(C(=O)O)N,Inconclusive,10,31.6228,0,9.463656,115.0922199,3,2,3,63.32,137.0243562,-2.542,0,0.1875,35,1
50105806,c1cc2c(cccc2Cl)c(c1)S(=O)(=O)NCCCCCCN,Active,43,11.2202,10,31.366554,322.6585939,4,2,10,80.57,376.0779043,3.927,0,0.133333333,468,1
50105808,C(CSC(=N)N)N,Inactive,0,,0,15.565277,164.9874139,3,3,5,101.19,278.9040426,1.29,0,0.1,47,1
50105809,C(CN)CP(=O)(O)O,Inactive,0,,0,18.71007,117.6391063,4,3,6,93.36,139.0398298,-1.735,0,0.166666667,56,1
50105811,C(CCC(=O)O)CCN,Inactive,0,,0,14.509691,138.2731214,3,2,7,63.32,131.0946287,0.048,0,0.227272727,87,1
50105819,C1[C@@H](N[C@@H]1C(=O)O)C(=O)O,Inactive,0,,0,10.228449,123.5646727,5,3,4,86.63,145.0375077,-1.058,0,0.176470588,90,1
50105821,C(C[C@@H](C(=O)O)N)CC(=O)O,Inactive,0,,0,13.281277,153.2171161,5,3,8,100.62,161.0688078,-2.991,0,0.181818182,111,1
50105823,CC(C)(C)c1c(c(no1)OCP(=O)(O)O)CC(C(=O)O)N,Inactive,0,,5,33.338933,270.9988155,6,4,14,165.92,322.0929876,-3.632,0,0.175,292,1
50105827,c1cc(c(cc1[C@H](CN)O)O)O,Inactive,0,,6,19.840519,278.3347812,8,8,13,201.77,319.0903311,-2.351,0,0.102564103,124,1
50105829,CP(=O)(CCCN)O,Inactive,0,,0,22.409691,149.9123907,3,2,6,73.13,173.037243,-0.228,0,0.181818182,56,1
50105836,C(/C=C\C(=O)O)N,Inactive,0,,0,7.950449,101.0446934,3,2,4,63.32,101.0476785,-0.579,0,0.071428571,47,1
50105845,C1CCC(CC1)(C(=O)O)N,Inactive,0,,0,16.022898,166.9801738,3,2,3,63.32,179.0713064,-1.257,0,0.24,76,1
50105857,CC(C(=O)OC(C)(C)Cc1ccc(cc1)Cl)N,Inconclusive,10,8.9125,6,23.824933,267.1577732,3,1,10,52.32,291.0792842,3.542,0,0.162162162,257,1
50105858,C1[C@H](O[C@H](c2c1c(c(cc2)O)O)CN)C34CC5CC(C3)CC(C5)C4,Inconclusive,10,22.3872,6,32.285796,335.0194484,2,3,5,75.71,365.1757714,4.485,0,0.264150943,404,1
50105861,c1cc(ccc1CCN)S(=O)(=O)F,Inconclusive,10,0.2512,6,19.464277,192.6798239,3,1,5,68.54,239.0183055,1.182,0,0.08,155,1
50105862,C1CN(C(=O)C1N)O,Inactive,0,,0,9.703656,102.3214536,2,2,2,66.56,116.0585775,-0.829,0,0.1875,47,1
50105869,C#CC(CCC(=O)O)N,Inactive,0,,0,10.136863,133.000204,3,2,5,63.32,127.0633285,-0.297,0,0.166666667,74,1
50105871,CC(C)(C)c1c(c(=O)[nH]o1)CC(C(=O)[O-])[NH3+],Inactive,0,,5,20.301312,218.4048974,2,2,9,113.77,228.111007,-0.472,0,0.1875,178,1
50105873,c1cc2c(ccnc2)c(c1)S(=O)(=O)NCCNC/C=C/c3ccc(cc3)Br,Active,84,2.8184,16,35.296554,396.8770768,5,2,9,79.47,516.9993154,4.633,0,0.058823529,782,1
50105874,C=CC[C@@H](C(=O)O)N,Inactive,0,,0,10.136863,118.340678,3,2,5,63.32,115.0633285,-2.263,0,0.117647059,54,1
50105883,CC(C)NC[C@@H](COc1ccc(cc1)CC(=O)N)O,Inactive,0,,6,26.924554,265.2621505,4,3,11,84.58,266.1630426,0.461,0,0.170731707,374,1
50105891,c1cc2c(ccnc2)c(c1)S(=O)(=O)NCCN,Inconclusive,10,12.5893,10,25.034105,255.7318897,5,2,5,93.46,323.0262031,1.133,0,0.058823529,243,1
50105892,CC(C)NCC(COc1ccccc1CC=C)O,Active,42,11.2202,6,29.232968,286.5386747,2,2,11,41.49,285.1495567,3.356,0,0.162790698,305,1
50105906,CC(C(=O)c1cc(ccc1)Cl)NC(C)(C)C,Inactive,0,,6,23.228933,258.3675465,2,1,9,29.1,275.0843696,4.145,0,0.166666667,200,1
50105931,CC(C)NCC(COc1ccc(cc1)CCOCC2CC2)O,Inconclusive,10,35.4813,6,37.70821,337.4968552,3,2,14,50.72,343.1914215,2.878,0,0.226415094,556,1
50105938,C1[C@@H](C(=O)NO1)N,Inactive,0,,0,8.113242,85.02546899,2,2,1,64.35,102.0429274,-0.915,0,0.153846154,36,1
50105947,c1c(c(cc(c1O)O)F)C(CN)O,Inactive,0,,6,12.988277,182.9610265,2,4,7,86.71,223.0411491,0.56,0,0.08,133,1
50105950,C1CNCCN(C1)S(=O)(=O)c2cccc3c2cccc3Cl,Inconclusive,10,25.1189,10,29.633726,293.0061506,4,1,3,57.79,360.0466042,3.272,0,0.125,323,1
50105951,c1c([nH]cn1)CCNC(=O)CCN,Inactive,0,,5,21.269312,216.0708214,4,3,6,83.8,254.0701165,-0.394,0,0.129032258,185,1
50105955,C[C@]1(CCCC(C1)C(C)(C)NC(=O)CBr)NCC(COc2ccccc2CC=C)O,Active,47,1.4125,6,45.932659,442.5126983,4,3,16,70.59,480.1987551,4.821,0,0.223880597,802,1
50105957,CC(Cc1c[nH]c2c1cc(cc2)OCc3cccs3)N,Active,46,2.8184,14,25.386933,272.7643821,1,2,7,79.28,322.0906619,3.069,0,0.1,374,1
50105960,CCCCS(=N)(=O)CC[C@@H](C(=O)O)N,Inactive,0,,0,25.493726,211.1611016,5,3,10,112.62,222.1038134,-1.222,0,0.21875,176,1
50105967,COc1c(c(ccc1)OC)OCCNCC2CSc3ccccc3O2,Active,87,1.4125,12,37.260968,350.9262558,1,1,10,74.25,397.1114569,3.856,0,0.14,611,1
50105970,CCCCS(=N)(=O)CCC(C(=O)O)N,Inactive,0,,0,25.493726,211.1611016,5,3,10,112.62,222.1038134,-1.222,0,0.21875,176,1
50105973,c1cc(c(c(c1CNNC(=O)C(CO)N)O)O)O,Inactive,0,,6,18.209312,248.4229521,5,7,10,148.07,293.0778483,0.399,0,0.085714286,305,1
50105990,CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)C(c3ccccc3)N)SC1)C(=O)O,Inactive,0,,6,25.718519,305.5278372,7,3,7,138.03,347.093977,-2.192,0,0.12195122,484,1
50105993,C1CN(CCN1)c2cc(ccc2)Cl,Inconclusive,10,35.4813,6,20.298105,222.7336526,2,1,2,15.27,268.0300815,3.401,0,0.133333333,153,1
50106003,C1[C@H](C(=O)NO1)N,Inactive,0,,0,8.113242,85.02546899,2,2,1,64.35,102.0429274,-0.915,0,0.153846154,36,1
50106008,C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)C(c3ccccc3)N)C(=O)O)Cl,Inactive,0,,6,22.858898,303.4429203,7,3,7,138.03,367.0393546,-1.796,0,0.105263158,484,1
50106020,C1C(C(=O)NO1)N,Inactive,0,,0,8.113242,85.02546899,2,2,1,64.35,102.0429274,-0.915,0,0.153846154,36,1
50106028,C([C@@H](C(=O)O)N)Cl,Inactive,0,,0,8.790449,125.3637617,3,2,5,63.32,158.9853838,-1.97,0,0.133333333,36,1
50106047,CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)C(C3=CCC=CC3)N)SC1)C(=O)O,Inactive,0,,0,27.904933,319.0642959,7,3,7,138.03,349.1096271,-2.462,0,0.162790698,484,1
50106052,CCn1cnc2c1nc(nc2Nc3cc(ccc3)Cl)N[C@@H]4CCCC[C@@H]4N,Inconclusive,10,17.7828,15,34.770175,352.5550366,6,3,8,93.68,421.1548492,4.447,0,0.150943396,549,1
50106056,C(CSSCCN)N,Inactive,0,,0,17.104898,184.2870187,2,2,7,102.64,223.9975458,0.908,0,0.166666667,74,1
50106073,COC(=O)C(Cc1ccc(cc1)Cl)N,Inactive,0,,6,17.265691,215.2698193,3,1,7,52.32,249.032334,2.242,0,0.107142857,189,1
50106083,C(CON=C(N)N)[C@@H](C(=O)O)N,Inactive,0,,0,22.674898,222.3475749,9,6,11,219.93,274.0583198,-5.077,0,0.096774194,139,1
50106095,C[C@H](C1CCC(CC1)C(=O)Nc2ccncc2)N,Inactive,0,,6,28.261761,293.8570515,4,2,5,68.01,319.1218177,1.886,0,0.186046512,318,1
50106098,COc1c(c(ccc1)OC)OCCNCC2COc3ccccc3O2,Inconclusive,10,11.2202,12,36.896968,341.2074585,1,1,10,58.18,381.1343005,3.094,0,0.14,611,1
50106106,C1CCCC(CCC1)C(CN)O,Inconclusive,10,15.8489,0,23.810554,212.7143596,2,2,4,46.25,207.138992,2.857,0,0.285714286,126,1
50106115,c1cc2c(cc1C(=O)N)c(c[nH]2)CCN,Inactive,0,,9,20.798519,285.8895139,7,5,8,159.5,319.1168206,-0.119,0,0.05,191,1
50106122,CNCCCN1c2ccccc2CCc3ccccc31,Active,41,19.9526,12,28.203761,290.9571005,2,1,5,15.27,302.1549764,4.303,0,0.136363636,314,1
50106125,CC([C@@H](c1cc(c(cc1)O)O)O)N,Inactive,0,,6,13.551691,170.4219258,2,4,7,86.71,183.0895433,0.347,0,0.115384615,137,1
50106130,Cn1cc(nc1-c2ccc(cc2)OCC(CNCCOc3cc(c(cc3)O)C(=O)N)O)C(F)(F)F,Inconclusive,10,25.1189,17,49.878003,489.7395991,8,5,20,194.61,590.1658195,2.554,0,0.115942029,1233,1
50106131,CC(CCc1ccc(cc1)O)NCCc2cc(c(cc2)O)O,Active,45,3.5481,12,27.316968,318.6874791,1,4,11,72.72,337.1444713,3.833,0,0.127659574,532,1
50106133,C1[C@H]([C@@H]([C@H](N1)CO)O)O,Inactive,0,,0,14.198484,143.8148899,4,4,4,72.72,169.0505709,-0.174,0,0.227272727,66,1
50106137,COc1cc(cc(c1OC)OC)C(=O)OCCC[NH+]2CCC[NH+](CC2)CCCOC(=O)c3cc(c(c(c3)OC)OC)OC,Inactive,0,,12,70.171522,622.2017768,4,2,24,116.86,676.252951,4.204,0,0.186813187,1752,1
50106141,CC(C)(C)NCC(COc1cccc2c1[nH]c(=O)[nH]2)O,Inactive,0,,9,29.324554,287.6699785,2,4,10,90.14,315.1349692,1.129,0,0.162790698,365,1
50106142,CC[C@@H](C)C1CN[C@@H]([C@H]1CC(=O)O)C(=O)O,Inactive,0,,0,23.346933,227.3405805,5,3,9,86.63,229.1314081,1.172,0,0.257142857,173,1
50106151,C1Cc2cc(c(cc2[C@@H]3C1NCc4ccccc34)O)O,Inconclusive,10,10,12,20.757726,267.8883504,1,3,2,52.49,303.1026065,2.972,0,0.128205128,313,1
50106157,CN(C)C(=NCCC[C@@H](C(=O)O)N)N,Inactive,0,,0,24.128933,226.986439,6,3,11,104.94,238.1196535,-2.047,0,0.176470588,186,1
50106160,CNCCc1cc(c(cc1)O)O,Inactive,0,,6,16.384898,185.3992256,1,3,6,52.49,203.0713064,1.553,0,0.111111111,142,1
50106190,C1Cc2cc(c(cc2CC1N)O)O,Inactive,0,,6,15.934898,194.4113027,1,3,3,66.48,259.0207908,1.742,0,0.142857143,145,1
50106218,C1CNCC(c2cc(c(cc21)O)O)c3ccccc3,Active,42,8.9125,12,20.757726,262.9488245,1,3,3,52.49,291.1026065,2.889,0,0.105263158,284,1
50106224,C1C(C(C(C(N1)CO)O)O)O,Inactive,0,5.6234,0,16.384898,169.9011012,5,5,5,92.95,199.0611356,-0.417,0,0.230769231,95,1
50106234,C1CC2CN(CC1N2)c3nnc(cc3)Cl,Inactive,0,,6,21.618105,232.3707143,4,1,2,41.05,296.0362295,2.716,0,0.1875,214,1
50106235,c1cc(c(cc1C[C@H](C(=O)O)N)O)O,Inactive,0,,6,12.323277,176.5756938,3,4,7,103.78,197.0688078,-2.03,0,0.08,170,1
50106241,C(CCCCCN)CCCCN,Inactive,0,,0,24.916968,203.5098254,2,2,11,52.04,172.1939488,2.366,0,0.277777778,182,1
50106243,CC[C@H]1CN2CCc3cc(c(cc3[C@@H]2C[C@@H]1C[C@@H]4c5cc(c(cc5CCN4)OC)OC)OC)OC,Inconclusive,21,10,12,57.058694,515.4284473,2,1,12,52.19,552.2521632,5.373,0,0.215189873,931,1
50106244,C[C@H](Cc1ccccc1)NCC#C,Inactive,0,,6,18.571312,214.4338087,1,1,5,12.03,209.0971272,2.932,0,0.133333333,178,1
50106251,CC(Cc1cc(c(cc1OC)I)OC)N,Inconclusive,10,15.8489,6,25.766519,245.2679965,1,1,9,44.48,356.9992545,3.172,0,0.151515152,165,1
50106253,CC(C)C[C@@H](C(=O)O)NC(=O)[C@@H]([C@@H](Cc1ccccc1)N)O,Inactive,0,39.8107,6,29.666175,329.7754142,6,4,13,112.65,344.150285,-0.406,0,0.166666667,406,1
50106257,CC(c1c(c(ccc1)Cl)Cl)N,Inactive,0,,6,11.53207,180.9449231,1,1,5,26.02,224.9878824,3.426,0,0.090909091,87,1
50106258,C[C@H](Cc1cc(c(cc1OC)I)OC)N,Inactive,0,,6,25.766519,245.2679965,1,1,9,44.48,356.9992545,3.172,0,0.151515152,165,1
50106267,CNCC[C@H](c1ccccc1)Oc2ccc(cc2)C(F)(F)F,Active,42,11.2202,12,27.375933,302.0137177,1,1,11,21.26,345.1107266,5.159,0,0.119047619,398,1
50106274,COCCCC/C(=N\OCCN)/c1ccc(cc1)C(F)(F)F,Inconclusive,10,15.8489,6,36.027175,396.9625129,6,3,19,131.44,434.1664712,2.826,0,0.145454545,398,1
50106281,C[C@@H](Cc1ccc(cc1)C=O)NC[C@H](c2cc(c(cc2)O)NCO)O,Active,43,7.9433,24,63.318764,763.7248589,14,12,30,278.24,804.3581731,3.682,0,0.109090909,630,1
50106282,C[C@@H]([C@@H](c1ccccc1)O)NC,Inconclusive,10,35.4813,12,42.778624,402.5013037,8,6,14,147.5,428.1981077,1.012,0,0.131147541,127,1
50106283,CNC[C@@H](c1cc(c(cc1)O)O)O,Inactive,0,,6,23.346933,295.6307658,8,8,14,187.78,333.1059812,-1.961,0,0.119047619,153,1
50106289,CCOC(=O)C1=C(NC(=C(C1c2c(c(ccc2)Cl)Cl)C(=O)OC)C)C,Inconclusive,10,19.9526,6,28.018933,342.3958562,5,1,12,64.63,383.0691134,5.08,0,0.136363636,362,1
50106309,CNCC(c1cc(c(cc1)O)O)O,Inconclusive,10,12.5893,6,16.384898,194.1894523,2,4,7,72.72,219.066221,0.789,0,0.107142857,153,1
50106317,C(CC(=O)O)[C@@H](C(=O)O)N,Inactive,0,,0,12.60807,159.6886579,5,3,7,100.62,183.0298355,-2.837,0,0.142857143,85,1
50106336,CC(Cc1ccc(cc1)O)NCC(c2cc(cc(c2)O)O)O,Inactive,0,,12,26.000554,314.2542724,2,5,11,92.95,383.0732203,2.888,0,0.111111111,470,1
50106338,c1cc(ccc1C[C@@H](C(=O)O)N)F,Inconclusive,10,35.4813,6,12.43307,165.0627993,3,2,6,63.32,183.0695568,-1.218,0,0.086956522,157,1
50106340,C1CCNC(C1)CNC(=O)c2c(ccc(c2)OCC(F)(F)F)OCC(F)(F)F,Active,46,2.5119,6,40.522968,399.2914214,5,3,17,96.89,474.1589412,4.542,0,0.196428571,584,1
50106343,C(CC(=O)N)[C@@H](C(=O)O)N,Inactive,0,,0,11.52807,138.1276649,5,3,6,106.41,146.0691422,-4.077,0,0.15,85,1
50106349,CNCC[C@@H](c1ccccc1)Oc2ccc(cc2)C(F)(F)F,Active,86,0.5623,12,27.375933,302.0137177,1,1,11,21.26,345.1107266,5.159,0,0.119047619,398,1
50106351,C1CNCC(c2cc(c(c(c21)Cl)O)O)c3ccc(cc3)O,Active,42,11.2202,12,20.954519,291.0226702,1,4,5,72.72,385.0080332,3.443,0,0.102564103,344,1
50106352,CNCCC(c1ccccc1)Oc2ccc(cc2)C(F)(F)F,Active,86,1.4125,12,27.375933,302.0137177,1,1,11,21.26,345.1107266,5.159,0,0.119047619,398,1
50106357,C1CNCC=C1C(=O)O,Inactive,0,,0,12.97007,147.0477304,3,2,2,49.33,163.0400062,0.124,0,0.15,69,1
50106373,C1CNCC(=C1)C(=O)O,Inactive,0,,0,12.97007,147.0477304,3,2,2,49.33,163.0400062,0.553,0,0.15,69,1
50106376,COc1c(cc(cc1)CCN)O,Inactive,0,,6,16.980898,185.3992256,1,2,6,55.48,203.0713064,1.055,0,0.111111111,136,1
50106380,C1CN(CCN1)S(=O)(=O)c2cccc3c2cccn3,Inconclusive,10,28.1838,10,28.347312,254.1998738,5,1,2,70.68,313.0651754,1.129,0,0.111111111,288,1
50106381,Cc1c(c(=O)[nH]o1)CC(C(=O)O)N,Inactive,0,,5,15.827277,194.3570212,3,3,6,109.32,265.9902189,-2.588,0,0.12,128,1
50106387,c1cc(c(cc1CCN)O)O,Inactive,0,,6,12.878484,168.103241,1,3,5,66.48,189.0556563,1.163,0,0.083333333,113,1
50106392,C[NH2+]CCCCC[NH2+]CCC1CC2CCCC(C2)C1,Inactive,0,,0,39.355452,355.5489557,0,2,10,33.22,426.1245234,6.906,0,0.298245614,440,1
50106394,c1c(o[nH]c1=O)CN,Inactive,0,,5,10.496449,127.5250726,1,2,2,72.02,193.9690896,-0.246,0,0.0625,59,1
50106398,c1c([nH]cn1)CCN,Inactive,0,,5,14.185277,147.0323393,2,2,3,54.7,183.0330027,0.276,0,0.095238095,64,1
50106402,C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c(c4c(c(c23)O)C(=O)c5ccccc5C4=O)O)(C(=O)C)O)N)O,Active,42,10,12,35.562589,441.0504377,8,5,10,176.61,497.1685814,0.649,0,0.174603175,832,1
50106413,c1cc2c(cc1O)c(c[nH]2)CCN,Inactive,0,,9,14.631691,179.0088263,1,3,4,62.04,212.0716407,1.516,0,0.074074074,149,1
50106419,C(CC(=O)NCS(=O)(=O)O)C(C(=O)O)N,Inactive,0,,0,21.510484,200.3033537,8,4,9,155.17,240.0416071,-5.029,0,0.148148148,199,1
50106424,C(C[C@@H](C(=O)O)N)CN=C(N)NO,Inactive,0,,0,20.933726,235.5095926,7,6,12,171.26,250.1277197,-3.534,0,0.142857143,169,1
50106428,C[C@H](Cc1cnc[nH]1)N,Inactive,0,,5,16.371691,164.3283239,2,2,4,54.7,197.0486528,0.736,0,0.125,73,1
50106437,c1c(c(cc(c1O)O)O)CC(C(=O)O)N,Inactive,0,,6,12.323277,185.3659205,3,5,8,124.01,213.0637225,-2.436,0,0.076923077,181,1
50106449,CC(C)NC[C@@H](c1cc(c(cc1)O)O)O,Inactive,0,,6,27.719761,330.2227351,8,8,16,187.78,361.1372813,-1.078,0,0.145833333,204,1
50106450,C1CNCCN(C1)S(=O)(=O)c2cccc3c2cccc3I,Active,42,11.2202,10,32.803726,303.0718845,4,1,3,57.79,451.9822245,3.718,0,0.125,323,1
50106463,CC(C)NC[C@@H](c1cc(c(cc1)O)O)O,Inactive,0,,6,27.719761,330.2227351,8,8,16,187.78,361.1372813,-1.078,0,0.145833333,204,1
50106470,C[C@@H](CN1CCc2c1cc(cc2)Br)N,Inconclusive,10,19.9526,12,44.305038,498.1261989,8,4,14,133.12,624.0946798,4.942,0,0.142857143,162,1
50106473,CC1CN(CCN1)S(=O)(=O)c2cccc3c2ccnc3,Inactive,0,,10,32.046933,295.2633849,5,1,3,70.68,363.0575032,2.012,0,0.12195122,305,1
50106474,CC(=NCCCC[C@H](C(=O)O)N)N,Inactive,0,,0,21.055726,215.9896788,5,3,10,101.7,223.1087545,-2.154,0,0.1875,171,1
50106478,Cc1ccccc1N2CCN(CC2)S(=O)(=O)C[C@@]34CCC(C3(C)C)CC4NC(=O)[C@H](CCS(=O)(=O)C)N,Inactive,0,,6,65.297901,536.1041383,9,2,14,146.64,590.2363402,3.743,0,0.234567901,1066,1
50106482,CCC(C(c1cc(c(cc1)O)O)O)NC(C)C,Inconclusive,10,14.1254,6,34.466175,310.3380118,5,5,13,135.47,335.1402585,1.141,0,0.170212766,232,1
50106483,CC(C)NCC(c1cc(c(cc1)O)O)O,Inactive,0,,6,20.757726,228.7814216,2,4,9,72.72,247.0975211,1.672,0,0.147058824,204,1
50106492,CCn1cc(c(=O)c2cc(c(c(c21)F)N3CCNC(C3)C)F)C(=O)O,Inactive,0,,10,31.22614,334.0636739,4,2,8,74.57,387.1161256,5.016,0,0.152173913,439,1
50106495,CC1CNCCN1S(=O)(=O)c2cccc3c2ccnc3,Inactive,0,3.5481,10,32.046933,295.2633849,5,1,3,70.68,363.0575032,2.012,0,0.12195122,303,1
50106496,CC(=NCCCC(C(=O)O)N)N,Inactive,0,,0,18.869312,198.6936942,5,3,9,101.7,209.0931044,-2.512,0,0.172413793,139,1
50106500,CC(CCc1ccccc1)NCC(c2cc(c(cc2)O)C(=O)N)O,Inconclusive,10,15.8489,12,28.708175,344.3437653,4,4,11,95.58,364.1553703,3.465,0,0.12,553,1
50106503,CC(C)C[C@@H](CSSC[C@H](CC(C)C)N)N,Inconclusive,10,35.4813,0,34.59621,322.6548957,2,2,15,102.64,336.1227463,4.698,0,0.25,258,1
50106527,CC(C)NCC(c1cc(c(cc1)O)O)O,Inactive,0,,6,20.757726,228.7814216,2,4,9,72.72,247.0975211,1.672,0,0.147058824,204,1
50106532,Cc1c2CCCc2c(cc1)OCC(C(C)NC(C)C)O,Inactive,0,14.1254,6,33.605796,311.4106439,2,2,11,41.49,313.1808568,3.853,0,0.224489796,361,1
50106546,CC(C)NCC(COc1ccc(cc1)CCOC)O,Inactive,0,,12,72.119592,673.6045072,12,8,33,216.5,684.3833252,1.018,0,0.192307692,393,1
50106554,CC(C)NCC(c1cc(cc(c1)O)O)O,Inactive,0,,12,47.151452,472.2541797,8,10,20,228.42,520.2090664,0.234,0,0.14084507,189,1
50106564,CNCCc1c[nH]c2c1cc(cc2)O,Inactive,0,,9,20.727312,245.5737019,5,5,8,122.65,280.1059216,0.706,0,0.083333333,182,1
50106577,C1C[C@@H]([C@@H](NC1)c2ccccc2)OCc3cc(cc(c3)C(F)(F)F)C(F)(F)F,Active,43,8.9125,12,32.07814,359.7478894,2,1,12,21.26,439.1137613,6.062,0,0.163265306,580,1
50106581,Cn1cc(nc1)CCN,Inactive,0,,5,17.691691,164.3283239,2,1,4,43.84,197.0486528,0.894,0,0.125,80,1
50106585,C1CN2CCC1C(C2C(c3ccccc3)c4ccccc4)NCc5ccccc5I,Active,87,1,18,42.035417,477.6443612,6,3,10,89.87,598.1328555,5.727,0,0.134328358,632,1
50106595,CC(C(c1c(ccc(c1)OC)OC)O)N,Inactive,0,,6,23.269726,228.7814216,2,2,9,64.71,247.0975211,1.34,0,0.147058824,163,1
50106598,CC(Cc1cc(c(cc1)O)O)(C(=O)O)N,Inactive,0,,6,14.509691,193.8716785,3,4,8,103.78,211.0844579,-1.92,0,0.107142857,183,1
50106601,Cc1c(c(ccc1)C)OCC(C(C)C)N,Inconclusive,10,35.4813,6,28.896554,255.8586713,1,1,9,35.25,335.0746123,3.778,0,0.184210526,189,1
50106603,CSC(=NCCC[C@@H](C(=O)O)N)N,Inactive,0,,0,24.966933,251.5276144,7,4,12,164.3,265.1096271,-2.588,0,0.166666667,169,1
50106605,c1cc(c2c(c1NCCNCCO)C(=O)c3c(ccc(c3C2=O)O)O)NCCNCCO,Inactive,0,,12,38.19221,453.3705287,8,8,16,163.18,516.15424,0.422,0,0.125,806,1
50106614,CC(Cc1ccc(cc1)O)(C(=O)OC)N,Inactive,0,,6,20.125312,226.1449629,3,2,8,72.55,245.0818711,1.324,0,0.125,202,1
50106616,COc1cc2c(cc1)[nH]cc2CCN,Inactive,0,,9,18.734105,196.304811,1,2,5,51.04,226.0872908,1.837,0,0.1,176,1
50106620,c1cc(ccc1CC(C(=O)O)N)N(CCCl)CCCl,Inconclusive,10,35.4813,6,22.795726,269.5980747,4,2,12,66.56,304.0745332,0.36,0,0.162162162,317,1
50106625,COc1c(ccc(c1)CCN)O,Inactive,0,,6,16.980898,185.3992256,1,2,6,55.48,203.0713064,1.055,0,0.111111111,128,1
50106626,CS(=N)(=O)CC[C@@H](C(=O)O)N,Inactive,0,,0,18.934484,159.2731477,5,3,7,112.62,180.0568632,-2.507,0,0.173913043,96,1
50106629,C[Se]C[C@@H](C(=O)O)N,Inactive,0,,0,15.67007,150.2595901,3,2,6,63.32,218.9565275,-1.954,0,0.157894737,54,1
50106640,CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)Cc2ccccc2)c3cc(ccc3)[N+](=O)[O-])C(=O)OC,Active,43,10,12,42.86021,479.8808045,6,1,16,111.01,515.1823134,5.38,0,0.121212121,929,1
50106644,C[C@](Cc1ccc(cc1)O)(C(=O)O)N,Inactive,0,,6,14.509691,185.0814518,3,3,7,83.55,195.0895433,-1.675,0,0.111111111,170,1
50106647,CNCCCC12CCC(c3ccccc31)c4ccccc24,Active,42,15.8489,12,27.316968,302.1958509,1,1,5,12.03,313.1597274,5.571,0,0.173913043,337,1
50106649,Cc1c(c2c([nH]1)ccc(c2)O)CCN,Inactive,0,,9,21.593726,277.5292124,5,5,9,136.64,306.1215717,0.824,0,0.075,160,1
50106655,C(CC(=O)N[C@H](CSN=O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N,Inactive,0,,0,25.221312,292.3616632,9,5,14,213.55,336.0739699,-4.366,0,0.157894737,387,1
50106662,CNCCNS(=O)(=O)c1cccc2c1ccnc2,Inactive,0,,10,28.540519,273.0278743,5,2,6,79.47,337.0418531,1.523,0,0.081081081,285,1
50106663,CC(Cc1c[nH]c2c1cc(cc2)O)N,Inactive,0,,9,21.593726,277.5292124,5,5,9,136.64,306.1215717,1.048,0,0.075,162,1
50106680,C1CC(NC(C1)CCN)CCN,Inactive,0,,0,26.836968,256.1567217,3,3,6,64.07,279.1035808,1.462,0,0.230769231,140,1
50106687,CC1(C2CCC(C2)C1(C)NC)C,Inactive,0,,0,25.130554,208.8636589,1,1,5,12.03,203.1440774,3.169,0,0.314285714,96,1
50106694,COC(=O)C(CCCN=C(N)N[N+](=O)[O-])N,Inactive,0,,0,21.381312,235.6312093,6,3,12,145.87,269.0890817,0.447,0,0.151515152,256,1
50106704,COc1c(ccc(c1)C(CN)O)O,Inactive,0,,6,16.980898,194.1894523,2,3,7,75.71,219.066221,0.291,0,0.107142857,139,1
50106707,CC12CC3CC(C1)(CC(C3)(C2)N)C,Inactive,0,,0,23.810554,213.8031848,1,1,3,26.02,215.1440774,4.036,0,0.333333333,105,1
50106709,COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc2ccccc2OC,Inactive,0,,12,80.303662,725.5178357,4,4,31,66.58,726.3939881,9.398,0,0.214285714,2268,1
50106711,COc1cc2c(C[C@@H]3[C@H]4[C@@]2(CCCC4)CCN3)cc1,Active,42,11.2202,6,29.232968,277.9074998,1,1,2,21.26,293.1546421,3.885,0,0.25,272,1
50106715,CNCCC=C1c2ccccc2CCc3ccccc31,Active,43,7.9433,12,25.130554,294.6198663,1,1,4,12.03,299.1440774,5.199,0,0.11627907,314,1
50106721,C[C@@]12c3ccccc3C[C@@H](N1)c4ccccc24,Inactive,0,,12,23.346933,314.2363138,5,3,5,86.63,337.1314081,2.844,0,0.090909091,220,1
50106744,CC(C)NCC(COc1cccc2ccccc21)O,Inconclusive,10,15.8489,10,27.046554,277.9417419,2,2,9,41.49,295.1339066,3.54,0,0.142857143,345,1
50106754,CNCCC(c1ccccc1)Oc2ccccc2OC,Active,44,6.3096,12,28.962554,292.6012678,1,1,9,30.49,307.1339066,3.881,0,0.11627907,300,1
50106767,CC(CCc1ccccc1)NC(C)C(c2ccc(cc2)O)O,Active,85,1.9953,12,29.503382,327.1932371,2,3,11,52.49,335.1652068,4.18,0,0.142857143,491,1
50106779,CCCNCC(COc1ccccc1C(=O)CCc2ccccc2)O,Active,46,2.5119,12,34.563796,367.9389743,3,2,13,58.56,377.1757714,3.747,0,0.148148148,612,1
50106782,CNC[C@@H](c1cc(ccc1)O)O,Inactive,0,,6,16.384898,185.3992256,2,3,6,52.49,203.0713064,1.034,0,0.111111111,129,1
50106800,c1cc(ccc1C(CN)O)O,Inactive,0,,6,12.878484,168.103241,2,3,5,66.48,189.0556563,0.644,0,0.083333333,113,1
50106844,C1C[C@H]([C@H](NC1)C(=O)O)C(=O)O,Inactive,0,,0,14.601277,158.156642,5,3,4,86.63,173.0688078,-0.346,0,0.217391304,98,1
50106856,C(CCN)CN,Inactive,0,,0,14.824898,147.2689706,2,2,5,52.04,160.0534038,0.398,0,0.181818182,38,1
50106858,CNCCCC1c2ccccc2C=Cc3ccccc13,Inconclusive,10,31.6228,12,25.130554,294.6198663,1,1,5,12.03,299.1440774,5.233,0,0.11627907,314,1
50106860,C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)O)N)O[C@@H]3[C@H]([C@H]([C@H](O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N,Inactive,0,,0,66.052729,597.2116347,23,15,24,430.3,713.2636807,-8.611,0,0.244680851,1177,1
50106902,CCCNC(C)C(=O)Nc1ccccc1C,Inactive,0,17.7828,6,25.655347,254.1532389,3,2,8,41.13,256.134241,2.607,0,0.157894737,242,1
50106906,c1ccc(c(c1)CP(=O)(O)O)-c2cc(ccc2)CC(C(=O)O)N,Inconclusive,10,35.4813,12,28.413726,295.0992315,6,4,10,130.66,335.0922593,-1.268,0,0.073170732,408,1
50106909,C1CN(CCN1)c2nc3c(cc2)cc(cc3)[N+](=O)[O-],Inactive,0,2.8184,10,26.809726,325.2755527,7,3,7,145.9,374.1226343,2.062,0,0.088888889,343,1
50106912,C1C(C1N)c2ccccc2,Inactive,0,,6,12.878484,155.4623135,1,1,2,26.02,169.0658271,1.869,0,0.130434783,100,1
50106918,c1ccc(cc1)C#CCN,Inactive,0,,6,10.69207,162.5458548,1,1,1,26.02,167.050177,2.316,0,0.047619048,107,1
50106922,C1NCCN(C1)c2nc3ccccc3cc2,Inactive,0,,10,32.935761,404.3267257,11,5,9,177.36,445.1485147,1.754,0,0.072727273,246,1
50106927,CC(C)NC[C@H](COc1cccc2ccccc21)O,Active,42,11.2202,10,27.046554,277.9417419,2,2,9,41.49,295.1339066,3.54,0,0.142857143,345,1
50106928,CCCNC[C@@H](COc1ccccc1C(=O)CCc2ccccc2)O,Active,89,0.3548,12,34.563796,367.9389743,3,2,13,58.56,377.1757714,3.747,0,0.148148148,612,1
50106939,C[C@H]([C@H](c1ccc(cc1)O)O)NCCc2ccc(cc2)O,Active,43,7.9433,12,25.130554,301.3914945,2,4,10,72.72,323.1288212,2.956,0,0.113636364,468,1
50106947,C(CCNCCCN)CN,Inactive,0,,0,24.650554,233.9212111,3,3,9,64.07,253.0879307,0.882,0,0.2,122,1
50106953,CC(C)NCC(c1ccc(cc1)NS(=O)(=O)C)O,Active,43,7.9433,6,31.173347,275.5831905,5,3,10,86.81,308.0961412,1.563,0,0.15,300,1
50106966,C1CN(CCC1N)c2nc(ccc2)Cl,Inactive,0,,6,19.878105,209.9628863,3,1,3,42.15,247.0643028,2.817,0,0.166666667,183,1
50106973,CN/C(=C\[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C,Inactive,0,,5,34.315761,312.2362368,3,2,14,108.88,350.1179393,1.794,0,0.155555556,458,1
50106978,C(CCNCCCN)CNCCCN,Inactive,0,,0,34.47621,320.5734517,4,4,13,76.1,346.1224577,1.366,0,0.208333333,254,1
50106988,C([C@H](C(=O)O)N)O,Inconclusive,10,35.4813,0,7.950449,95.17539419,4,3,5,83.55,105.0425931,-3.956,0,0.142857143,36,1
50107002,CC(C)(C)NCC(c1cc(c(cc1)O)CO)O,Inactive,0,,12,55.897108,541.4381182,10,10,24,228.42,576.2716666,1.116,0,0.168674699,238,1
50107008,c1cc(ccc1C(=O)NCCN)Cl,Inactive,0,,6,14.916484,200.1803682,3,2,5,55.12,234.0326684,1.785,0,0.076923077,172,1
50107009,C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NC(C(=O)N[C@H](C(=O)N1C)Cc2ccccc2)C(C)C)CCCCN)Cc3c[nH]c4ccccc43)Cc5ccc(cc5)O,Inactive,0,,21,72.247592,771.5198181,13,8,17,227.85,808.4271961,5.042,0,0.156521739,1898,1
50107011,C1C(c2c(CN1)scc2)c3cc(c(cc3)O)O,Inconclusive,10,11.2202,11,19.534898,236.2789046,1,3,3,80.73,326.9928618,2.282,0,0.09375,240,1
50107020,c1cc(cc(c1)F)-c2c(ncs2)C(=O)NCCN,Inconclusive,10,35.4813,11,20.392691,243.9012213,4,2,6,96.25,301.0451889,1.793,0,0.0625,284,1
50107039,CC(C)(C)NCC(c1cc(cc(c1)O)O)O,Inactive,0,,12,51.52428,506.846149,8,10,22,228.42,548.2403665,1.068,0,0.155844156,204,1
50107045,CCc1ccccc1OC[C@H](CN[C@H]2CCc3ccccc3C2)O,Active,63,2.5119,12,36.195003,398.6976385,6,4,12,116.09,415.1994876,2.99,0,0.152542373,576,1
50107051,c1cc(ccc1CCN)O,Inactive,0,,6,12.878484,159.3130143,1,2,4,46.25,173.0607417,1.408,0,0.086956522,102,1
50107060,c1cc(ccc1/C=C(\C#N)/C(=C(C#N)C#N)N)O,Inactive,0,,6,10.065656,233.924022,4,2,4,117.62,236.0698109,0.673,0,0,274,1
50107070,CC(C)(C)NCC(c1ccccc1Cl)O,Inactive,0,,6,22.270933,243.7080206,2,2,9,32.26,263.0843696,3.362,0,0.171428571,187,1
50107086,C1CNCC(c2cc(c(c(c21)Cl)O)O)c3ccccc3,Active,84,2.8184,12,20.954519,282.2324435,1,3,4,52.49,369.0131186,3.849,0,0.105263158,299,1
50107107,C1CN(CCN1)c2cccc3ccccc32,Inconclusive,10,35.4813,10,21.644519,224.4096207,2,1,1,15.27,248.1080262,3.533,0,0.117647059,220,1
50107108,c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N,Inactive,0,,9,14.076484,178.6910525,3,3,5,79.11,204.0898776,-1.271,0,0.074074074,195,1
50107116,CC(C)(C)NCC(COc1nsnc1N2CCOCC2)O,Inactive,0,,5,43.917796,386.3770969,10,4,15,182.58,432.1678702,0.861,0,0.192982456,409,1
50107131,Cc1ccccc1OC(CCNC)c2ccccc2,Active,85,6.3096,12,25.533347,260.0435146,1,1,8,21.26,255.1623143,3.948,0,0.125,283,1
50107149,c1ccc(c(c1)N)S\C(=C(/C(=C(\Sc2ccccc2N)/N)/C#N)\C#N)\N,Inactive,0,,12,20.731312,344.7323695,6,4,9,202.26,380.0877865,1.674,0,0,536,1
50107153,c1cn(c(=O)[nH]c1=O)CC(C(=O)O)N,Inactive,0,,6,14.692863,174.877245,3,3,5,118.18,199.0593058,-2.999,0,0.086956522,168,1
50107167,c1c(cc(c(c1O)O)O)/C(=C(\C=C(C#N)C#N)/N)/C#N,Inactive,0,,6,10.065656,251.5044754,4,4,6,158.08,268.0596401,0.451,0,0,302,1
50107170,C1CNCc2c1c(=O)[nH]o2,Inactive,0,,5,13.132863,145.6880319,1,2,0,58.03,176.0352552,-0.117,0,0.15,83,1
50107175,C[C@]12CCC3C(C1CC[C@@H]2NCCCCCCN4C(=O)C=CC4=O)CCc5c3ccc(c5)OC,Inactive,0,,6,50.20028,470.0031677,4,1,11,58.64,464.3038931,5.564,0,0.256756757,1146,1
50107188,C(CC(C(=O)O)N)CNC(=S)N,Inconclusive,10,35.4813,0,15.649691,176.1392071,5,4,9,133.46,191.0728477,-3.079,0,0.16,139,1
50107209,CC(=NCc1cc(ccc1)CN)N,Inactive,0,,6,19.424519,228.239345,3,2,6,64.4,249.0799529,1.227,0,0.09375,157,1
50107210,C1COCCN1C(=O)NCCNCC(COc2ccc(cc2)O)O,Inactive,0,,12,77.129178,737.1416772,16,10,24,281.18,794.3698004,-1.706,0,0.163636364,662,1
50107214,CP(=O)(C1=CC[NH2+]CC1)[O-],Inactive,0,,0,22.514484,145.7439161,2,1,3,66.55,161.0605653,-0.717,0,0.181818182,78,1
50107218,C[C@H]1[C@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3c4cc5cc3Oc6c(cc(cc6)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)NC7c8cc(c(cc8)O)-c9c(cc(cc9[C@H](NC(=O)[C@H]([C@@H](c%10cc(c(O4)cc%10)Cl)O)NC7=O)C(=O)O)O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)CO)O)O)(C)N)O,Inactive,0,,30,106.803732,1275.514252,27,19,31,530.49,1483.406877,1.03,0,0.157303371,4087,1
50107234,CCCn1c2c(c(=O)n(c1=O)CCC)[nH]c(n2)-c3ccc(cc3)OCC(=O)NCCN,Inactive,0,,15,41.339796,392.9525582,4,3,13,137.03,428.2172034,3.373,0,0.152542373,887,1
50112785,CNC1CCCN(C1)c2c(cc3c(c2OC)n(cc(c3=O)C(=O)O)C4CC4)F,Inactive,0,,10,35.891968,352.5503105,4,2,9,83.8,389.1750845,4.508,0,0.192307692,544,1
50113145,CC(CCCNc1c2c(cc(c1)OC)cccn2)N,Inactive,0,,10,26.193347,250.0815245,3,2,9,60.17,259.1684623,2.086,0,0.15,318,1
50113276,C#CCN[C@@H]1CCc2ccccc12,Inactive,0,,6,25.720519,249.041971,4,2,4,74.78,267.0929144,1.272,0,0.142857143,167,1
50125938,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]2CS[C@@H](CN(C2=O)CC(=O)O)c3cccs3,Inactive,0,,11,44.113003,453.1332879,7,2,13,149.48,512.1206417,3.222,0,0.161290323,740,1
124893631,C1C2C(C2N)CN1c3c(cc4c(=O)c(cn(c4n3)-c5c(cc(cc5)F)F)C(=O)O)F,Inactive,0,,16,26.543105,335.7261269,5,2,8,101.45,416.109625,4.766,0,0.111111111,665,1
144203562,c1ccc(cc1)CC(C(=O)O)N,Inactive,0,,6,12.323277,158.9952404,3,2,5,63.32,165.0789786,-1.379,0,0.086956522,131,1
144203571,Cc1ncc(c(c1O)CN)CO,Inactive,0,,6,16.804898,202.8675277,3,3,6,79.37,240.043233,0.443,0,0.107142857,106,1
144203580,c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I)I)O,Inactive,0,,12,26.102484,325.0161718,3,3,11,92.78,650.7900519,2.9,0,0.057142857,464,1
144203593,C1CC(NC1)C(=O)O,Inactive,0,,0,11.456863,108.620678,3,2,2,49.33,115.0633285,-0.185,0,0.235294118,51,1
144203599,CNCCC=C1c2ccccc2CCc3ccccc31,Inconclusive,10,28.1838,12,25.130554,294.6198663,1,1,4,12.03,299.1440774,5.199,0,0.11627907,314,1
144203601,C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c(c4c(c(c23)O)C(=O)c5c(C4=O)cccc5OC)O)(C(=O)CO)O)N)O,Inactive,0,,12,41.17821,499.6944022,9,6,13,206.07,579.1507385,0.468,0,0.171428571,919,1
144203612,CC(C)(C)NCC(c1nc(c(cc1)O)CO)O,Inactive,0,,6,25.357347,257.0741664,4,4,11,85.61,276.1240702,0.878,0,0.179487179,238,1
144203632,C(CCC(=O)O)CCN,Inactive,0,,0,14.509691,138.2731214,3,2,7,63.32,131.0946287,0.048,0,0.227272727,87,1
144203680,CNCCCN1c2ccccc2CCc3ccccc31,Inactive,0,,12,28.203761,290.9571005,2,1,5,15.27,302.1549764,4.303,0,0.136363636,314,1
144203748,c1cc(c2c(c1NCCNCCO)C(=O)c3c(ccc(c3C2=O)O)O)NCCNCCO,Inactive,0,,12,38.19221,453.3705287,8,8,16,163.18,516.15424,0.422,0,0.125,806,1
144203795,CNCCCC1c2ccccc2C=Cc3ccccc13,Inconclusive,10,7.9433,12,25.130554,294.6198663,1,1,5,12.03,299.1440774,5.233,0,0.11627907,314,1
144203901,CC(CCCN)Nc1c2c(cc(c1)OC)cccn2,Inactive,0,,10,49.628589,377.1707623,11,8,15,235.31,455.1222527,-2.408,0,0.107142857,312,1
144203912,C1[C@H](C(=O)NO1)N,Inactive,0,,0,8.113242,85.02546899,2,2,1,64.35,102.0429274,-0.915,0,0.153846154,36,1
144203941,CNCC(c1ccc(cc1)O)O,Inactive,0,,6,14.871691,161.6316991,2,3,6,52.49,167.0946287,0.522,0,0.12,140,1
144203950,C1CNCCC1C(c2ccccc2)(c3ccccc3)O,Inconclusive,10,1.9953,12,23.617347,264.9830406,2,2,4,32.26,267.1623143,3.229,0,0.146341463,270,1
144203974,c1cc(ccc1CN)S(=O)(=O)N,Inactive,0,,6,17.601277,180.3130406,4,2,4,94.56,222.0229763,0.115,0,0.041666667,126,1
144203975,CCCCC(CC)CN1CC(CN(C1)CC(CC)CCCC)(C)N,Active,84,4.4668,0,52.494315,392.4059578,3,1,18,32.5,339.3613484,6.229,0,0.304347826,484,1
144203982,C[C@H]([C@H](c1ccccc1)O)N,Inactive,0,,6,15.064898,176.6089989,2,2,5,46.25,187.0763917,1.51,0,0.115384615,101,1
144204007,CC(CNC1CCCCC1)OC(=O)c2ccccc2,Inactive,0,,6,30.190968,291.4782006,3,1,7,38.33,297.1495567,4.372,0,0.204545455,372,1
144204008,CCNCC(c1cc(ccc1)O)O,Inactive,0,,6,18.571312,202.6952102,2,3,7,52.49,217.0869564,1.457,0,0.133333333,159,1
144204018,CC(COc1ccccc1)NC(C)C(c2ccc(cc2)O)O,Inconclusive,10,7.9433,12,29.232968,318.6874791,2,3,11,61.72,337.1444713,3.681,0,0.127659574,491,1
144204040,CCCNC(C)(C)COC(=O)c1ccccc1,Inactive,0,,6,28.004554,269.24269,3,1,10,38.33,271.1339066,3.742,0,0.175,284,1
144204041,CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)N)SC1)C(=O)O,Inactive,0,,0,21.508484,230.7112307,7,2,7,135.23,272.0466925,-3.236,0,0.166666667,253,1
144204044,C[C@@]1(C2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(c4c1cccc4O)O)O)O)C(=O)NCN[C@@H](CCCCN)C(=O)O)N(C)C)O,Inactive,0,,6,48.013866,557.9753576,13,9,20,242.98,602.2587934,-1.855,0,0.185185185,1311,1
144204045,CC[C@@H](CO)NCCN[C@@H](CC)CO,Inactive,0,,0,30.583382,268.6253317,4,4,13,64.52,276.1371334,0.68,0,0.238095238,186,1
144204051,C1CC(CCC1CN)C(=O)O,Inactive,0,,0,16.696105,160.5086319,3,2,4,63.32,157.1102787,0.298,0,0.269230769,113,1
144204052,CC(C)(Cc1ccccc1)NC,Inactive,0,,12,47.151452,419.5128195,6,4,14,107.04,424.2395786,3.374,0,0.153846154,129,1
144204054,CC[C@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCN)CC(C)C)CC(C)C)CCN)CCN)[C@H](C)O,Inactive,0,,0,132.481114,1236.333639,33,20,46,573.64,1266.732957,-0.561,0,0.222222222,3951,1
144204055,CCC(C)C1C(=O)NC(C(=O)NC(=C)C(=O)NC(C(=O)NC23CCC(=NC2c4csc(n4)C(C(OC(=O)c5nc6c(C=CC(C6O)N1)c(c5)C(C)O)C)NC(=O)c7csc(n7)C(NC(=O)C8CSC(=N8)/C(=C\C)/NC(=O)C(NC(=O)c9csc3n9)C(C)O)C(C)(C(C)O)O)c%10nc(cs%10)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C)C,Inactive,0,,26,133.574595,1456.416649,37,17,27,701,1663.492352,1.292,0,0.155778894,5326,1
144204056,C[C@H]1C([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3c4cc5cc3Oc6c(cc(cc6)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7c8cc(c(cc8)O)-c9c(cc(cc9[C@@H](NC(=O)[C@H]([C@@H](c%10cc(c(O4)cc%10)Cl)O)NC7=O)C(=O)O)O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)CO)O)O)(C)N)O,Inactive,0,,30,106.803732,1275.514252,27,19,31,530.49,1483.406877,1.03,0,0.157303371,4087,1
144204057,CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NCCCC[C@H](C(=O)N[C@@H](C(=O)N1)CCCN)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CSC(=N2)[C@@H]([C@H](C)CC)N)CC(=O)N)CC(=O)O)Cc3cnc[nH]3)Cc4ccccc4,Inactive,0,,11,136.872321,1372.23401,32,17,43,556.17,1421.748941,2.82,0,0.206896552,5354,1
144204064,CCCNC(C)C(=O)Nc1ccccc1C,Inactive,0,,6,25.655347,254.1532389,3,2,8,41.13,256.134241,2.607,0,0.157894737,242,1
144204065,C1[C@H]([C@@H]1N)c2ccccc2,Inactive,0,,6,12.878484,155.4623135,1,1,2,26.02,169.0658271,1.869,0,0.130434783,100,1
144204076,CCOC(=O)[C@](C)(Cc1cc(c(cc1)O)O)N,Inconclusive,10,7.0795,6,22.311726,252.2311742,3,3,10,92.78,275.0924357,1.502,0,0.138888889,253,1
144204080,COc1cc(c(cc1)OC)C(CNC(=O)CN)O,Inactive,0,,6,25.980933,263.2279344,4,3,10,93.81,290.1033348,0.052,0,0.131578947,272,1
144204085,CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C3(CCCCC3)N)C(=O)O)C,Inactive,0,,0,32.277761,309.6776874,7,3,7,138.03,341.1409272,-1.726,0,0.260869565,423,1
144204097,C[C@@H]1CCC[C@@H](N1)C,Inactive,0,,0,18.571312,152.0361791,1,1,2,12.03,149.0971272,2.12,0,0.28,54,1
144204102,CC(C)NCC(c1cc(cc(c1)O)O)O,Inactive,0,,12,47.151452,472.2541797,8,10,20,228.42,520.2090664,0.234,0,0.14084507,189,1
144204107,CC(C)NCC(COc1ccccc1OCC=C)O,Inconclusive,10,14.1254,6,31.148968,295.3289014,2,2,12,50.72,301.1444713,2.536,0,0.159090909,343,1
144204112,C[C@@H]1C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@@H]3[C@H](O3)/C=C/C(=O)O1)O)O)O)C(=O)O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)C)O)N)O,Inactive,0,,0,62.216729,636.712613,14,7,12,230.99,665.3047406,1.082,0,0.223404255,1450,1
144204119,COc1c(c(c(cc1)CN2CCNCC2)OC)OC,Inactive,0,,6,35.464968,303.0772034,2,1,8,42.96,338.116398,1.678,0,0.177777778,300,1
144204124,c1cc(c(c(c1CNNC(=O)C(CO)N)O)O)O,Inactive,0,,6,18.209312,248.4229521,5,7,10,148.07,293.0778483,0.399,0,0.085714286,305,1
144204132,CC(Cc1ccc(cc1)O)NCC(c2cc(cc(c2)O)O)O,Inactive,0,,12,26.000554,314.2542724,2,5,11,92.95,383.0732203,2.888,0,0.111111111,470,1
144204143,C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)NC)O)O,Inactive,0,,0,37.289382,342.0545689,9,5,8,129.51,404.1117065,-0.889,0,0.254901961,357,1
144204144,CC(C)NCC1CCc2cc(c(cc2N1)[N+](=O)[O-])CO,Inactive,0,,6,25.533347,263.902452,3,3,9,87.43,279.1582915,1.487,0,0.195121951,343,1
144204153,CC(C)(C)NCC(c1cc(cc(c1)O)O)O,Inactive,0,0.3981,12,51.52428,506.846149,8,10,22,228.42,548.2403665,1.068,0,0.155844156,204,1
144204154,C[C@@H]([C@@H](c1ccc(cc1)O)O)NCCc2ccc(cc2)O,Inconclusive,10,15.8489,12,25.130554,301.3914945,2,4,10,72.72,323.1288212,2.956,0,0.113636364,468,1
144204160,CCCNC(C)C(=O)Nc1c(scc1C)C(=O)OC,Inactive,0,,5,30.809347,290.2427164,5,2,11,95.67,320.0961412,2.314,0,0.170731707,313,1
144204163,C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N,Inactive,0,,0,53.041866,485.72073,19,13,19,365.59,582.2054375,-7.25,0,0.236842105,753,1
144204168,CC(C)(C)NC[C@@H](COc1cccc2c1CCCC2=O)O,Inactive,0,,6,32.377382,317.5644119,3,2,10,58.56,327.1601214,2.602,0,0.208333333,387,1
144204172,CC(C(=O)c1cc(ccc1)Cl)NC(C)(C)C,Inconclusive,10,35.4813,6,23.228933,258.3675465,2,1,9,29.1,275.0843696,4.145,0,0.166666667,200,1
144204174,CC(CCc1ccccc1)NCC(c2cc(c(cc2)O)C(=O)N)O,Inconclusive,10,10,12,28.708175,344.3437653,4,4,11,95.58,364.1553703,3.465,0,0.12,553,1
144204177,C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H](C[C@@H]([C@H](O3)CN)O)N)N,Inactive,0,,0,44.812659,416.9106472,14,10,16,268.17,467.2591278,-5.381,0,0.260869565,728,1
144204182,CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)N)C(=O)OCOC(=O)C(C)(C)C)C,Inactive,0,,6,43.627003,426.8841983,9,2,15,153.33,463.1777066,1.67,0,0.196721311,854,1
144204184,CCCC(=O)Nc1cc(c(cc1)OCC(CNC(C)C)O)C(=O)C,Inactive,0,,6,37.275003,364.3673835,5,3,15,87.66,372.1815851,2.227,0,0.185185185,522,1
144204190,CN[C@H]1[C@H]([C@@H]2[C@H](C[C@H]([C@H](O2)O[C@@H]3[C@H](C[C@H]([C@@H]([C@H]3O)O)N)N)N)O[C@@H]1O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)N)O)O)O,Inactive,0,,0,52.421487,474.0225958,16,11,17,283.64,539.2802571,-4.994,0,0.269230769,1021,1
144204191,CCOC(=O)OC(C)OC(=O)[C@H]1C(S[C@H]2N1C(=O)[C@H]2NC(=O)[C@@H](c3ccccc3)N)(C)C,Inactive,0,,6,44.869796,442.1459669,10,2,15,162.56,501.1336489,2.489,0,0.180327869,885,1
144204192,CC(C)(C)NC[C@@H](COc1ccccc1C2CCCC2)O,Inconclusive,10,7.0795,12,77.22042,672.1045937,8,6,24,165.96,680.4070379,6.578,0,0.224299065,388,1
144204193,CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(c3ccccc3)N)C(=O)OC4c5ccccc5C(=O)O4)C,Inconclusive,10,12.5893,12,38.580968,441.7214006,9,2,9,153.33,517.1074342,2.943,0,0.13559322,967,1
144204197,CC(C)(C)NCC(COc1cccc2c1C[C@@H]([C@@H](C2)O)O)O,Inactive,0,,6,32.092589,305.2235708,4,4,12,81.95,309.1940083,1.166,0,0.224489796,427,1
144204202,CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](c3ccc(cc3)O)N)SC1)C(=O)O,Inactive,0,,6,25.718519,314.3180639,7,4,8,158.26,363.0888916,-2.598,0,0.119047619,540,1
144204203,C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CCN)O)O)O[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)N)N,Inactive,0,,0,68.788315,616.9856016,25,16,25,477.67,751.2099308,-9.418,0,0.215053763,903,1
144204205,CC(C)(C)NCC(COc1cccc2c1CCC(=O)N2)O,Inconclusive,10,7.0795,6,31.944175,311.2651875,4,3,10,70.59,328.1553703,1.621,0,0.191489362,406,1
144204206,CCn1cc(c(=O)c2cnc(nc21)N3CCNCC3)C(=O)O,Inactive,0,,10,27.760519,268.2665963,6,2,5,100.35,303.1331394,2.368,0,0.153846154,392,1
144204207,C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)OC3C(CC=C(O3)CN)N)N)N)O,Inactive,0,,0,135.577388,1139.111387,44,26,40,842.34,1384.375495,-16.076,0,0.198830409,703,1
144204208,C1[C@@H]([C@H]([C@@H](C([C@@H]1N)O)O[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)N)N,Inactive,0,,0,50.855452,459.6345186,18,12,18,345.36,552.1948728,-6.578,0,0.236111111,650,1
144204214,CCN[C@@H]1C[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]2[C@@H]([C@H]([C@@](CO2)(C)O)NC)O)O)OC3C(CC=C(O3)CN)N)N,Inactive,0,,0,146.963044,1208.295326,44,26,44,814.36,1440.438095,-14.45,0,0.207650273,747,1
144204221,C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)Cc3ccccc3CN)C(=O)O)CSc4nnnn4CC(=O)O,Inactive,0,,11,35.309347,423.6224592,12,4,13,244.23,519.0994734,-2.471,0,0.125,1025,1
144204226,CC(C)(C)C(=O)Oc1c(cc(cc1)C(CNC)O)OC(=O)C(C)(C)C,Inactive,0,,6,39.62421,379.4568346,4,2,17,84.86,387.1812507,2.236,0,0.196428571,419,1
144204233,CCn1cc(c(=O)c2cc(c(cc21)N3CCNCC3)F)C(=O)O,Inactive,0,,10,27.416726,286.932604,4,2,6,74.57,319.1332197,3.883,0,0.146341463,405,1
144204239,CCn1cc(c(=O)c2cc(c(nc21)N3CCNCC3)F)C(=O)O,Inactive,0,,10,27.643519,280.6333796,5,2,6,87.46,320.1284686,3.57,0,0.15,405,1
144204241,CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)c2cccc3nonc32)C(=O)OC,Inactive,0,,9,31.281347,334.160535,5,1,11,103.55,371.1481208,4.946,0,0.145833333,414,1
144204242,CNC(=C[N+](=O)[O-])NCCSCc1csc(n1)CN(C)C,Inactive,0,,5,33.393347,291.8882833,4,2,14,136.87,331.1136669,1.104,0,0.166666667,458,1
144204253,CC(C)(C)NCC(c1cc(cc(c1)OC(=O)N(C)C)OC(=O)N(C)C)O,Inactive,0,,6,43.58421,384.1543704,6,2,16,91.34,403.1873987,1.874,0,0.175438596,450,1
144204259,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2[C@H]3CCC[C@H]3C[C@H]2C(=O)O,Inactive,0,,6,42.412624,408.5206307,7,2,13,95.94,416.2311221,2.885,0,0.225806452,663,1
144204263,C1CC1n2cc(c(=O)c3cc(c(cc32)N4CCNCC4)F)C(=O)O,Inactive,0,,10,28.929933,315.6396564,4,2,5,74.57,367.1098974,4.352,0,0.159090909,440,1
144204267,CCn1cc(c(=O)c2cc(c(c(c21)F)N3CCNC(C3)C)F)C(=O)O,Inactive,0,,10,31.22614,334.0636739,4,2,8,74.57,387.1161256,5.016,0,0.152173913,439,1
144204271,CCN[C@H]1C[C@@H](S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)C,Inactive,0,,5,34.236519,277.079496,6,2,6,151.33,360.0038977,-0.23,0,0.162162162,243,1
144204273,CCN[C@H]1CN(S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)CCCOC,Inactive,0,,5,42.085347,307.6909257,8,2,10,163.8,383.0643338,-1.597,0,0.181818182,391,1
144204280,c1c([nH]nc1)CCN,Inactive,0,,5,11.35207,123.2648128,2,2,3,54.7,147.056325,0.594,0,0.105263158,64,1
144204282,CCNC1(CCCCC1=O)c2cccs2,Inactive,0,,5,23.995726,234.6495181,2,1,4,57.34,259.0797629,2.257,0,0.205882353,149,1
144204283,Cc1c(c(ccc1)C)NC(=O)C(C)N,Inactive,0,,6,19.962519,219.5612697,3,2,6,55.12,228.1029408,1.662,0,0.125,153,1
144204288,C[C@@H](Cc1ccccc1)NCCC(c2ccccc2)c3ccccc3,Active,89,0.631,18,37.693831,425.3379795,4,3,13,69.56,419.2460439,5.277,0,0.125,566,1
144204292,CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)O,Inactive,0,,0,70.752764,634.8083032,11,7,30,268.59,656.3414775,-2.993,0,0.21875,1718,1
144204297,CC([C@@H]1CC[C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)N)N)N)NC,Inconclusive,10,7.0795,0,62.674315,513.4445372,16,10,19,282.71,575.2836283,-4.644,0,0.253012048,797,1
144204319,CCC(C(c1cc(c(cc1)O)O)O)NC(C)C,Inactive,0,28.1838,6,34.466175,310.3380118,5,5,13,135.47,335.1402585,1.141,0,0.170212766,232,1
144204329,C[C@@H]([C@@H](c1cc(ccc1)O)O)N,Inactive,0,,6,22.026933,286.8405391,8,7,13,181.54,317.1110666,-1.646,0,0.12195122,112,1
144204337,CNCCc1ccccn1,Inconclusive,22,3.9811,6,25.947312,208.4841688,5,2,6,87.67,232.0881634,-0.308,0,0.129032258,107,1
144204338,CC(C)NCC(COc1ccc(cc1)CCOC)O,Inactive,0,,12,72.119592,673.6045072,12,8,33,216.5,684.3833252,1.018,0,0.192307692,393,1
144204349,C1C[C@H](N(C1)C(=O)[C@H](CCCCN)N[C@@H](CCc2ccccc2)C(=O)O)C(=O)O,Inactive,0,,6,39.284245,431.9752512,10,6,15,132.96,441.2475005,-1.859,0,0.181818182,612,1
144204423,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O,Inactive,0,,6,38.039796,368.9891355,7,2,13,95.94,376.199822,2.11,0,0.2,564,1
144204431,C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)N)C(=O)O)Cl,Inactive,0,,6,22.858898,303.4429203,7,3,7,138.03,367.0393546,-1.796,0,0.105263158,484,1
144204447,C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c(c4c(c(c23)O)C(=O)c5c(C4=O)cccc5OC)O)(C(=O)C)O)N)O,Inactive,0,,12,39.665003,467.136649,8,5,12,185.84,527.1791461,0.564,0,0.179104478,894,1
144204448,CNC[C@@H](c1cc(ccc1)O)O,Inactive,0,,6,16.384898,185.3992256,2,3,6,52.49,203.0713064,1.034,0,0.111111111,129,1
144204450,CC(C)([C@H](C(=O)O)N)S,Inactive,0,,0,14.603277,139.4861608,3,2,7,102.12,149.0510496,-1.883,0,0.2,50,1
144204453,C(/C=C/C(=O)O)N,Inactive,0,,0,7.950449,101.0446934,3,2,4,63.32,101.0476785,-0.579,0,0.071428571,47,1
144204454,C[C@H](C(=O)O)N,Inactive,0,,0,7.950449,86.38516749,3,2,4,63.32,89.04767846,-2.824,0,0.153846154,24,1
144204455,C([C@H](C(=O)O)N)C(=O)O,Inactive,0,,0,8.908449,118.6251468,5,3,6,100.62,133.0375077,-3.707,0,0.125,63,1
144204456,CC(=C)[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O,Inactive,0,,0,18.974105,207.4081372,5,3,7,86.63,213.100108,-0.213,0,0.2,142,1
144204459,CC(C)NCC(c1cc(c(cc1)N)C#N)O,Inactive,0,,6,19.244519,221.4500293,4,3,8,82.07,219.1371622,0.717,0,0.151515152,221,1
144204468,C[C@](Cc1cc(c(cc1)O)O)(C(=O)O)N,Inactive,0,,12,29.830624,439.7834131,9,11,16,207.56,476.2006098,-2.807,0,0.092307692,183,1
144204471,COC(=O)[C@H](CCCN/C(=N/[N+](=O)[O-])/N)N,Inactive,0,,0,19.868105,211.8636828,6,3,12,145.87,233.112404,0.187,0,0.161290323,256,1
144204473,C1CNCCC1Sc2nc(ccc2)Cl,Inconclusive,10,35.4813,6,18.891691,193.7076237,2,1,3,50.22,228.0487971,2.241,0,0.185185185,189,1
144204474,Cc1cc2c(cc1)n3CCNC4c3c2CCC4,Inactive,0,,9,33.166554,278.9502264,4,2,3,79.71,322.1351136,3.281,0,0.181818182,217,1
144204477,CNCCCCOc1ccccc1Cc2ccccc2,Active,84,6.3096,12,27.719761,277.3394993,1,1,9,21.26,269.1779644,4.022,0,0.139534884,410,1
144204478,CC(C)NCC(c1cc2ccccc2cc1)O,Inactive,0,,10,21.430933,228.0880041,2,2,7,32.26,229.1466642,3.077,0,0.138888889,272,1
144204479,CC(C)NCC(COc1ccc(cc1)NC(=O)C)O,Inactive,0,,6,28.244554,265.2621505,4,3,11,70.59,266.1630426,1.016,0,0.170731707,374,1
144204487,CC1(CO[C@H](CN1)CC(=O)O)C,Inactive,0,,0,19.932105,169.2988586,4,2,5,58.56,173.1051933,-0.122,0,0.259259259,128,1
144204488,CC(C)NCC(COc1ccccc1-n2cccc2)O,Active,61,14.1254,11,28.606554,265.1709756,2,2,10,46.42,274.1681279,2.429,0,0.142857143,367,1
144204496,C1CN[C@@H](C[C@@H]1CP(=O)(O)O)C(=O)O,Inactive,0,,0,25.360898,189.4105808,6,4,6,116.67,223.0609592,-1.48,0,0.214285714,154,1
144204501,C[C@@H](Cc1ccc(cc1)OC)NC[C@H](c2cc(c(cc2)O)NC=O)O,Active,42,14.1254,24,67.691592,798.4182297,14,12,28,256.24,840.3793025,3.074,0,0.103448276,630,1
144204504,C[C@@H]1CN(C[C@@H](N1)C)CCCn2c3ccccc3c4ccccc42,Active,42,10,13,37.163003,354.3528824,2,1,6,20.2,393.1738533,5.394,0,0.163636364,485,1
144204507,CC(Cc1ccccc1)(c2ccccc2)NC(=O)CN,Inactive,0,,12,24.335347,292.1713426,3,2,7,55.12,304.134241,2.909,0,0.095238095,294,1
144204515,CCOc1ccccc1O[C@@H]([C@H]2CNCCO2)c3ccccc3,Inactive,0,,12,42.400589,370.5916261,5,2,9,102.47,409.1559086,2.234,0,0.145454545,393,1
144204561,c1cc(ccc1C[C@@H](C(=O)O)N)N(CCCl)CCCl,Inconclusive,10,15.8489,6,22.795726,269.5980747,4,2,12,66.56,304.0745332,0.36,0,0.162162162,317,1
144204578,C[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@H]([C@@H](CC[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O,Inactive,0,,0,88.724111,921.1008458,18,12,19,319.61,923.4878499,2.068,0,0.224637681,2704,1
144204595,C1CCC(CC1)NC2CCCCC2,Inactive,0,,0,25.803761,202.392117,1,1,2,12.03,181.1830497,3.48,0,0.333333333,174,1
144204598,C(CNCCNCCNCCN)N,Inactive,0,,0,25.803761,201.9081367,5,5,12,88.13,189.1953457,-2.5,0,0.222222222,216,1
144204624,c1cc2c(cc1O)c(c[nH]2)C[C@@H](C(=O)O)N,Inactive,0,,9,14.076484,187.4812792,3,4,6,99.34,220.0847922,-1.677,0,0.071428571,210,1
144204626,CC(C)NC(C)C,Inactive,0,,0,17.058105,123.3291267,1,1,6,12.03,101.1204495,1.59,0,0.272727273,38,1
144204631,COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)N,Inactive,0,,6,24.467726,277.5696865,7,3,11,118.72,294.1215717,-0.077,0,0.128205128,352,1
144204696,C(CN)N,Inactive,0,,0,7.425656,65.14194837,2,2,3,52.04,60.06874826,-1.342,0,0.166666667,14,1
144204713,C(CNCCNCCN)N,Inactive,0,,0,19.677726,156.3194073,4,4,9,76.1,146.1531466,-2.114,0,0.214285714,122,1
144204735,c1ccc2c(c1)cccc2NCCN,Inactive,0,,10,18.331312,225.9416367,2,2,4,38.05,258.0690539,3.182,0,0.0625,181,1
144204737,COC(=O)C(C1CCCCN1)c2ccccc2,Inactive,0,,6,25.81814,256.8862313,3,1,5,38.33,269.1182566,3.017,0,0.184210526,218,1
144204739,C[NH+](C)CCC(c1ccccc1)c2cccc[nH+]2,Inconclusive,10,12.5893,12,32.048968,349.9459914,4,2,11,98.84,356.1736072,2.117,0,0.1,237,1
144204740,C1CN(C[C@@H](N1)C(=O)O)C/C=C/P(=O)(O)O,Inactive,0,,0,28.434105,215.0668669,7,4,7,119.91,250.0718582,-2.167,0,0.161290323,227,1
144204750,CN[C@H]1CC[C@H](c2ccccc12)c3cc(c(cc3)Cl)Cl,Active,82,11.2202,12,21.597726,293.0864913,1,1,5,12.03,341.0504826,5.656,0,0.128205128,328,1
144204752,C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CCN)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)O)N,Inactive,0,,0,53.649901,518.6190338,18,13,22,331.94,585.2857364,-6.562,0,0.253012048,958,1
144204756,c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N,Inactive,0,,9,14.076484,178.6910525,3,3,5,79.11,204.0898776,-1.271,0,0.074074074,195,1
144204762,CC(C)NC[C@H](COc1ccc(cc1)CC(=O)N)O,Inactive,0,,6,26.924554,265.2621505,4,3,11,84.58,266.1630426,0.461,0,0.170731707,374,1
144204768,CC(C)C[C@H](C(=O)O)NC(=O)[C@H]([C@@H](Cc1ccccc1)N)O,Inactive,0,,6,29.666175,329.7754142,6,4,13,112.65,344.150285,-0.406,0,0.166666667,406,1
144204772,COC(=O)[C@H](Cc1cc(c(cc1)O)O)N,Inactive,0,,6,17.938898,217.6392049,3,3,8,92.78,247.0611356,0.969,0,0.1,204,1
144204775,C(CC(C(F)F)(C(=O)O)N)CN,Inconclusive,10,14.1254,0,16.675691,185.1725257,4,3,10,89.34,218.0633618,-2.199,0,0.192307692,105,1
144204778,CCCCCCCCCCCCCCC[C@@H]([C@H](CO)N)O,Inconclusive,10,35.4813,0,41.975073,348.4613956,3,3,20,66.48,301.2980795,6.268,0,0.3,550,1
144204785,c1c([nH]cn1)C[C@@H](C(=O)O)N,Inactive,0,,5,13.63007,155.5047921,4,3,5,92,191.0461542,-2.917,0,0.090909091,106,1
144204787,C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c(c4c(c(c23)O)C(=O)c5ccccc5C4=O)O)(C(=O)C)O)N)O,Inconclusive,20,25.1189,12,37.075796,464.8179641,8,5,10,176.61,533.1452592,1.161,0,0.169230769,832,1
144204789,CN[C@@H]1C[C@H](c2ccccc12)c3cc(c(cc3)Cl)Cl,Active,42,12.5893,12,19.411312,275.7905066,1,1,5,12.03,327.0348326,5.087,0,0.111111111,291,1
144204790,CC(C)NC(C)Cc1ccc(cc1)I,Active,44,8.9125,6,25.440933,244.9835278,1,1,8,12.03,339.0250753,4.615,0,0.176470588,191,1
144204796,C(CS)N,Inactive,0,,0,10.785656,96.42173869,1,1,3,64.82,113.0065979,0.618,0,0.153846154,14,1
144204797,CN=C(N)NCCC[C@@H](C(=O)O)N,Inactive,0,,0,24.44014,244.0153506,8,5,12,151.03,248.1484551,-3.036,0,0.162162162,169,1
144204799,CC(C(c1c(ccc(c1)OC)OC)O)N,Inactive,0,,6,23.269726,228.7814216,2,2,9,64.71,247.0975211,1.34,0,0.147058824,163,1
144204800,Cc1c(c(ccc1)C)OCC(C)N,Inactive,0,,6,21.353726,211.2009682,1,1,7,35.25,215.1076919,2.585,0,0.15625,142,1
144204803,C[C@@]12c3ccccc3C[C@@H](N1)c4ccccc24,Inactive,0,7.0795,12,23.346933,314.2363138,5,3,5,86.63,337.1314081,2.844,0,0.090909091,220,1
144204805,C[C@](Cc1ccc(cc1)O)(C(=O)O)N,Inactive,0,,6,14.509691,185.0814518,3,3,7,83.55,195.0895433,-1.675,0,0.111111111,170,1
144204806,CC1(CCC(CC1)NC(=O)[C@H](CCC(=O)O)N)C,Inactive,0,,0,28.152968,264.1390833,5,3,9,92.42,256.1786926,1.549,0,0.261904762,303,1
144204814,CC(C)NCC(COc1ccc(cc1)COCCOC(C)C)O,Inactive,0,,12,86.883662,774.7439563,12,6,38,194.5,766.4615756,3.91,0,0.2,583,1
144204819,CC(C)NCC(c1ccc(cc1)NS(=O)(=O)C)O,Active,42,12.5893,6,31.173347,275.5831905,5,3,10,86.81,308.0961412,1.563,0,0.15,300,1
144204821,C([C@H](C(=O)O)N)O,Inactive,0,,0,7.950449,95.17539419,4,3,5,83.55,105.0425931,-3.956,0,0.142857143,36,1
144204822,c1ccc(cc1)CCCCOCCCCCCNCC(c2cc(c(cc2)O)CO)O,Active,84,4.4668,22,52.728315,587.6333718,6,6,22,139.48,603.3196028,7.103,0,0.146067416,1085,1
144204824,COc1c(cc(cc1)CCNC[C@@H](c2ccc(cc2)O)O)OC,Active,87,1.4125,12,29.635761,303.7101794,2,3,12,70.95,317.1627082,1.952,0,0.130434783,555,1
144204825,COc1ccccc1N2CCNCC2,Inactive,0,,6,23.560519,209.8412697,2,1,3,24.5,228.1029408,2.182,0,0.15625,164,1
144204829,CC(C)(C)NCC(c1ccccc1Cl)O,Inactive,0,,6,22.270933,243.7080206,2,2,9,32.26,263.0843696,3.362,0,0.171428571,187,1
144204832,Cc1ccc(cc1)S(=O)(=O)N[C@@H](CCCCN)C(=O)CCl,Inactive,0,,6,32.324554,322.7497688,5,2,12,97.64,368.0728189,2.105,0,0.159090909,371,1
144204854,CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccc(cc3)O)N)C(=O)O)C,Inactive,0,,6,27.904933,316.9545226,7,4,9,158.26,365.1045417,-2.138,0,0.159090909,537,1
144204862,C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(CO)O,Inactive,0,,0,132.278216,1210.458937,50,32,52,928.12,1460.464778,-17.796,0,0.207650273,962,1
144204863,C[C@@H]([C@@H](c1ccccc1)O)NC,Inactive,0,,6,18.571312,193.9049835,2,2,6,32.26,201.0920418,1.9,0,0.137931034,127,1
144204867,C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)O,Inactive,0,,0,16.980898,178.6913279,6,5,6,116.17,215.0560502,-1.252,0,0.222222222,108,1
144204877,c1c(c(cc(c1O)O)O)CCN,Inactive,0,,6,12.878484,176.8934677,1,4,6,86.71,205.0505709,0.757,0,0.08,122,1
144204879,CC[C@@H](C)CCCCC(=O)N[C@H](CCN)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](CCN)C(=O)N[C@@H]1CCNC(=O)C(NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC1=O)CCN)Cc2ccccc2)CC(C)C)CCN)CCN)[C@@H](C)O,Inactive,0,,6,130.2947,1257.055759,33,20,44,573.64,1300.717307,-0.551,0,0.205263158,4175,1
144204886,CCCCCC(C)N,Inactive,0,,0,44.511452,343.4766121,6,4,16,135.02,328.2395786,3,0,0.245614035,65,1
144204887,CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NC(C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN)C(C)C)Cc3ccc(cc3)O)CCC(=O)O)CC(=O)O)Cc4ccccc4)Cc5ccccc5)Cc6ccccc6,Inactive,0,1.5849,24,111.678595,1221.895446,25,13,27,403.06,1271.622661,7.068,0,0.169491525,3906,1
144204896,CC(Cc1cc(ccc1)C(F)(F)F)NCCOC(=O)c2ccccc2,Active,43,10,12,30.520347,342.7594549,3,1,13,38.33,387.1212913,5.337,0,0.127659574,621,1
144204904,CC(c1ccccc1)NCCC(c2ccccc2)c3ccccc3,Active,87,2.2387,18,29.503382,347.6308874,1,1,8,12.03,351.1753775,6.288,0,0.098039216,502,1
144204905,CN(C)c1ncnc2c1ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)NC(=O)[C@H](Cc4ccc(cc4)OC)N)O,Inactive,0,,15,47.439417,454.314124,10,4,14,160.88,543.1763725,1.624,0,0.149253731,1003,1
144204924,C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N,Inactive,0,,0,25.356519,275.211135,9,5,13,197.62,307.0838063,-4.23,0,0.162162162,347,1
144204928,C(C(CN)O)C(=O)O,Inconclusive,10,14.1254,0,10.136863,112.4713788,4,3,6,83.55,119.0582431,-1.698,0,0.176470588,54,1
144204934,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2Cc3ccccc3C[C@H]2C(=O)O,Inactive,0,,12,41.739417,448.0707503,7,2,13,95.94,474.1921498,3.672,0,0.15625,787,1
144204944,CC(CCCC(C)(C)O)N,Inactive,0,,0,21.62414,190.4788491,2,2,9,46.25,181.1233419,1.648,0,0.258064516,87,1
144204948,C1CCC(CC1)C(CC2CCCCN2)C3CCCCC3,Active,82,15.8489,0,45.211073,416.0994786,5,3,8,86.63,393.2879087,7.055,0,0.28358209,313,1
144204958,C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC\2CC3C(C(CC(O3)(CC(CC(CC(CC(CC(=O)CC(CC(=O)OC(C(/C=C/C=C/C=C/C=C/C=C/C=C/C=C2)C)C(C)CCC(CC(=O)c4ccc(cc4)NC)O)O)O)O)O)O)O)O)C(=O)OC)O)N)O,Inactive,0,8.9125,6,109.614216,1138.087107,21,12,28,354.78,1140.598129,2.695,0,0.213017751,4406,1
144204979,C(CC(=O)O)C(=O)CN,Inactive,0,,0,12.60807,150.8984312,4,2,6,80.39,167.0349209,-1.037,0,0.15,74,1
144204984,COc1ccccc1OCCNCC(COc2cccc3c2c4ccccc4[nH]3)O,Active,83,7.9433,19,43.966624,489.2693938,8,7,19,190.8,556.2056952,1.524,0,0.111111111,899,1
144204994,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]2CCc3ccccc3N(C2=O)CC(=O)O,Inconclusive,10,35.4813,12,39.553003,430.7747657,7,2,12,95.94,460.1764997,3.789,0,0.147540984,678,1
144205006,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2[C@H]3CCCC[C@@H]3C[C@H]2C(=O)O,Inactive,0,,6,44.599038,425.8166153,7,2,13,95.94,430.2467722,3.454,0,0.230769231,720,1
144205012,COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)N,Inactive,0,,6,24.467726,277.5696865,7,3,11,118.72,294.1215717,-0.077,0,0.128205128,352,1
144205015,C1CN(CCN1)c2c(cc3c(c2)n(cc(c3=O)C(=O)O)-c4ccc(cc4)F)F,Inactive,0,,16,29.039726,354.785793,4,2,6,74.57,421.1004756,5.529,0,0.085106383,559,1
144205026,CO/N=C/1\CN(CC1CN)c2c(cc3c(=O)c(cn(c3n2)C4CC4)C(=O)O)F,Inactive,0,,10,42.367968,408.0475504,8,3,11,185.79,485.1380473,2.485,0,0.157894737,601,1
144205028,CC(C)C[C@@H](CC(=O)O)CN,Inactive,0,,0,18.882519,172.8650906,3,2,9,63.32,159.1259288,1.275,0,0.25,92,1
144205033,CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC,Inactive,0,,0,44.833038,447.3896451,12,6,20,205.71,462.2213453,-1.186,0,0.212121212,336,1
144205040,CC(Cc1ccc(cc1)O)N,Inactive,0,,6,15.934898,180.6815501,1,2,5,46.25,231.0258762,2.206,0,0.115384615,115,1
144205046,CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)N,Inactive,0,,0,27.703726,293.3262741,9,3,7,146.89,334.1277197,-1.386,0,0.19047619,356,1
144205049,C1C[C@H]([C@H](O[C@@H]1CN)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N)N)N,Inactive,0,,0,44.812659,408.1204205,13,9,15,247.94,451.2642131,-4.78,0,0.264705882,701,1
144205059,C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1,Inactive,0,,0,53.283522,453.7540315,3,2,5,41.49,451.3217074,7.622,0,0.350649351,755,1
144205077,CN[C@H]1C[C@H]([C@@H]([C@H]([C@@H]1O)O[C@H]2[C@@H]3[C@H]([C@H]([C@H](O2)CO)O)OC4(O3)[C@@H]([C@H]([C@H]([C@H](O4)C(CO)N)O)O)O)O)N,Inactive,0,,0,49.368659,452.3135441,16,11,17,272.06,527.2326382,-5.261,0,0.273972603,818,1
144205078,CCOC(=O)C1=C(NC(=C(C1c2ccccc2Cl)C(=O)OC)C)COCCN,Inactive,0,,12,48.449417,507.6099804,10,3,17,162.63,566.1489646,3.78,0,0.115942029,485,1
144205083,C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]%10[C@@H]([C@H]([C@@H]([C@H](O%10)CO)O)O)O)O)O)C)C)C)NC1,Active,82,15.8489,0,108.640181,945.3826239,22,13,27,337.86,1033.545759,1.205,0,0.322580645,3627,1
144205094,CNCc1ccccc1,Inactive,0,,6,14.198484,150.5227876,1,1,3,12.03,157.0658271,2.046,0,0.090909091,81,1
144205096,CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN)C(C)C)Cc4ccccc4)CC(C)C)CCCN)C(C)C)Cc5ccccc5,Inactive,0,4.4668,12,118.075044,1140.413293,22,10,26,325.46,1140.705937,6.966,0,0.218390805,3326,1
144205098,C1[C@H](ON=C1Cl)[C@@H](C(=O)O)N,Inactive,0,,0,10.286449,140.982274,3,2,5,84.91,178.0145198,-2.381,0,0.166666667,100,1
144205103,Cc1c(nc(nc1N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)C(=O)N[C@@H]([C@H](c2cnc[nH]2)O[C@H]3[C@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)N)O)C(=O)N[C@H](C)[C@H]([C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCc5nc(cs5)-c6nc(cs6)C(=O)NCCCCN=C(N)N)O,Inactive,0,,21,138.878216,1360.641396,48,26,57,913.91,1620.490891,-14.613,0,0.168367347,6184,1
144205127,C1Cc2c(ccc(c2)Cl)C(=C3CCNCC3)c4c1cccn4,Active,43,12.5893,12,23.170933,284.7037091,2,1,1,24.92,310.1236763,3.195,0,0.146341463,341,1
144205133,C[C@@H]1CN(C[C@@H](N1)C)c2c(c3c(c(c2F)N)c(=O)c(cn3C4CC4)C(=O)O)F,Inactive,0,,10,32.332554,343.5284182,5,3,9,100.59,392.165997,4.104,0,0.18,508,1
144205136,C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(C=O)O,Inactive,0,,0,129.821388,1205.18602,50,30,50,921.8,1456.433478,-17.268,0,0.201117318,962,1
144205142,C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c(c4c(c(c23)O)C(=O)c5c(C4=O)cccc5O)O)(C(=O)C)O)N)O,Inactive,0,,12,35.562589,449.8406644,8,6,11,196.84,513.1634961,0.243,0,0.171875,857,1
144205147,c1cc(ccc1C[C@@H](C(=O)O)N)O,Inactive,0,,6,12.323277,167.7854671,3,3,6,83.55,181.0738932,-1.785,0,0.083333333,157,1
144205150,C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO,Inactive,0,,0,57.247901,558.1146217,19,14,23,321.17,645.2480135,-5.53,0,0.264367816,1435,1
144205156,C/C=C/1\[C@@H]2Cc3c([C@]1(CC(=C2)C)N)ccc(=O)[nH]3,Inactive,0,,6,20.635726,248.5283056,1,2,3,58.88,242.1419132,1.25,0,0.166666667,232,1
144205193,c1cc(c(cc1[C@H](CN)O)O)O,Inactive,0,31.6228,6,28.315761,403.5436212,14,12,20,316.83,469.106769,-4.589,0,0.109090909,124,1
144205198,C(C(CO)(CO)N)O,Inactive,0,,0,11.365277,115.1078375,4,4,7,86.71,121.0738932,-2.662,0,0.210526316,41,1
144205211,C(C(C(=O)O)N)SCC(=O)O,Inactive,0,,0,13.374863,154.4301555,5,3,8,125.92,179.0252288,-3.094,0,0.15,111,1
144205216,CSCCC(C(=O)O)N,Inactive,0,,0,14.603277,139.4861608,3,2,7,88.62,149.0510496,-1.853,0,0.2,74,1
144205217,C(CN)C(O)(P(=O)(O)O)P(=O)(O)O,Inactive,0,,0,28.241277,172.6272665,8,6,10,180.93,235.001075,-4.656,0,0.125,97,1
144205247,CC(C)[C@H](C(=O)O)N,Inactive,0,,0,12.323277,120.9771367,3,2,6,63.32,117.0789786,-2.169,0,0.210526316,43,1
144205250,CCNC(C)Cc1cc(ccc1)C(F)(F)F,Inconclusive,10,11.2202,6,21.760312,214.1418762,1,1,10,12.03,231.1234842,3.5,0,0.1875,223,1
144205256,CNC1(CCCCC1=O)c2ccccc2Cl,Inactive,0,,6,19.529312,222.2435613,2,1,4,29.1,237.0920418,2.882,0,0.1875,182,1
144205257,CNC1(CCCCC1=O)c2ccccc2Cl,Inactive,0,,6,19.529312,222.2435613,2,1,4,29.1,237.0920418,2.882,0,0.1875,182,1
144205265,CC(C12CC3CC(C1)CC(C3)C2)N,Inactive,0,,0,23.810554,213.8031848,1,1,3,26.02,215.1440774,4.09,0,0.333333333,124,1
144205272,Cc1cc(c(c(c1OC(=O)C)C)C)OCC(CNC(C)C)O,Inactive,0,,6,34.966589,314.9435708,3,2,15,67.79,309.1940083,2.225,0,0.204081633,429,1
144205291,CC(C)[C@@H](C(=O)OCCOCn1cnc2c1nc([nH]c2=O)N)N,Inactive,0,,9,33.085347,309.5180425,7,3,12,151.14,360.1312808,0.58,0,0.155555556,504,1
144205293,CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)N)SC1)C(=O)O,Inactive,0,,6,25.718519,305.5278372,7,3,7,138.03,347.093977,-2.192,0,0.12195122,484,1
144205295,C1CN(CCN1)c2c3c(ccc2)OCCO3,Inactive,0,,6,25.476519,223.5710223,2,1,1,33.73,256.0978555,1.619,0,0.176470588,220,1
144205302,CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N)C(=O)O)C,Inactive,0,,0,18.634484,183.8117255,5,2,5,108.93,216.0568632,-2.479,0,0.230769231,132,1
144205319,C(C(C(=O)O)N)S,Inactive,0,,0,10.230449,104.8941915,3,2,5,102.12,121.0197495,-2.575,0,0.142857143,36,1
144205357,CC(C)(Cc1ccc(cc1)Cl)N,Inactive,0,,6,16.578105,200.3258246,1,1,6,26.02,219.0581548,3.313,0,0.142857143,128,1
144205358,CCCCNCC(c1ccc(cc1)O)O,Inactive,0,,6,21.430933,213.519653,2,3,9,52.49,209.1415788,1.872,0,0.176470588,246,1
144205359,CC(Cc1ccccc1)NCc2ccccc2Cl,Inconclusive,10,35.4813,12,22.270933,272.9358976,1,1,7,12.03,295.089455,4.996,0,0.105263158,328,1
144205361,C1CCC(CC1)NC(=O)CN2CCNCC2,Inactive,0,,0,29.401761,230.5394054,4,2,3,44.37,225.1841124,0.467,0,0.282051282,263,1
144205362,CC1=C(C(C(=C(N1)C)C(=O)OC)c2ccccc2OC(F)F)C(=O)OC,Inactive,0,,6,31.500933,332.8990651,5,1,13,73.86,367.1231291,4.042,0,0.133333333,378,1
144205389,COC(=O)CC[C@@H](C(=O)O)N,Inactive,0,,0,15.197277,153.2171161,5,2,8,89.62,161.0688078,-3.028,0,0.181818182,109,1
144205420,C[C@@H]1CN(C[C@@H](N1)C)c2c(c3c(c(c2F)F)c(=O)c(cn3C4CC4)C(=O)O)F,Inactive,0,,10,32.00914,338.5992169,4,2,9,74.57,395.1456762,5.082,0,0.1875,508,1
144205452,Cc1ccccc1OCC(CNCCOc2ccc(cc2)C(=O)N)O,Inconclusive,10,14.1254,12,31.026968,329.3664655,4,3,12,93.81,344.1736072,1.719,0,0.12244898,695,1
144205465,CCCCCCCCCCCCOCCCN,Inactive,0,,0,37.331831,287.783215,2,1,16,35.25,243.2562147,5.504,0,0.3,384,1
144205476,CC(C)CCCC(C)NC(C)C,Inactive,0,,0,27.990175,209.8090498,1,1,11,12.03,171.1986998,4.163,0,0.297297297,137,1
144205518,C1C2CC3CC1CC(C2)(C3)NCCOC(=O)COc4ccc(cc4)Cl,Inconclusive,10,12.5893,6,34.293382,336.1829897,3,1,9,47.56,363.1601214,4.754,0,0.254901961,679,1
144205528,C1[C@@H](N=C(N[C@H]1O)N)[C@H]2C(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=C\NC(=O)N)/C(=O)N2)CO)CO)NC(=O)C[C@H](CCCN)N,Inactive,0,,0,66.336315,685.6015679,27,17,18,475.84,783.2929641,-5.82,0,0.153061224,1373,1
144205531,C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c(c4c(c(c23)O)C(=O)c5c(C4=O)cccc5O)O)(C(=O)C)O)N)O,Inactive,0,,12,35.562589,449.8406644,8,6,11,196.84,513.1634961,0.243,0,0.171875,857,1
144205547,COc1cc2c(cc1)[nH]cc2C(CN)C(=O)OC,Inactive,0,,9,23.794519,245.8407749,3,2,8,77.34,284.0927701,1.32,0,0.111111111,254,1
144205552,C1CCN[C@H](C1)[C@H](c2cc(nc3c2cccc3C(F)(F)F)C(F)(F)F)O,Active,62,10,10,28.202519,321.4931544,3,2,11,45.15,414.0933602,4.383,0,0.181818182,434,1
144205554,CC1=C(C(C(=C(N1)C)C(=O)OC/C=C/c2ccccc2)c3cc(ccc3)[N+](=O)[O-])C(=O)OCCOC,Inactive,0,,12,40.189796,468.5662704,6,1,16,117,492.1896512,5.427,0,0.109375,959,1
144205567,CC1=C(C(C(=C(N1)C)C(=O)OCCCN2CCC(CC2)(c3ccccc3)c4ccccc4)c5cc(ccc5)[N+](=O)[O-])C(=O)OC,Active,86,1.9953,18,53.79228,609.3183572,6,1,16,111.01,645.2605637,8.179,0,0.139534884,1506,1
144205569,CC(C)(C)NCC(c1cc(c(c(c1)Cl)N)Cl)O,Inactive,0,,6,20.517726,246.1483221,3,3,11,58.28,276.0796186,2.655,0,0.171428571,236,1
144205570,Cc1cc2c([nH]1)cccc2OCC(CNC(C)(C)C)OC(=O)c3ccccc3,Inconclusive,21,8.9125,15,36.719796,363.8672599,3,2,13,63.35,380.2099928,5.025,0,0.142857143,610,1
144205580,COc1c2c3c(C[C@@H]4[C@H]5[C@]3(CCN4)[C@@H](O2)[C@H](C=C5)O)cc1,Inactive,0,,6,25.262933,256.7275093,2,2,3,50.72,285.1364935,0.572,0,0.225,297,1
144205600,C(CC(=O)N)[C@H](C(=O)O)N,Inactive,0,,0,11.52807,138.1276649,5,3,6,106.41,146.0691422,-4.077,0,0.15,85,1
144205601,CCC(C)[C@H](C(=O)O)N,Inactive,0,,0,14.509691,138.2731214,3,2,7,63.32,131.0946287,-1.6,0,0.227272727,61,1
144205602,CC(C)C[C@H](C(=O)O)N,Inactive,0,,0,14.509691,138.2731214,3,2,7,63.32,131.0946287,-1.389,0,0.227272727,63,1
144205603,C([C@@H](C(=O)O)N)OP(=O)(O)O,Inactive,0,,0,19.397656,141.3733277,7,4,8,139.89,185.0089236,-5.185,0,0.105263158,96,1
144205604,C[C@@H]([C@@H](c1cc(c(cc1)O)O)O)N,Inactive,0,,6,13.551691,170.4219258,2,4,7,86.71,183.0895433,0.347,0,0.115384615,137,1
144205607,C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)/C)OC)OC(=O)N)\C)C)O)OC,Inconclusive,10,35.4813,0,57.247901,596.9665719,11,4,14,166.28,585.3050153,1.796,0,0.176470588,1069,1
144205614,C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c(c4c(c(c23)O)C(=O)c5c(C4=O)cccc5OC)O)(C(=O)CO)O)N)O,Inactive,0,,12,41.17821,499.6944022,9,6,13,206.07,579.1507385,0.468,0,0.171428571,919,1
144205615,CCCCCCC(=O)CCCCCC/C=C/C[C@H]([C@@H]([C@@](CO)(C(=O)O)N)O)O,Inactive,0,,0,43.891073,427.6008802,7,5,24,141.08,401.277738,0.124,0,0.253731343,849,1
144205643,C(CO/C=C/[C@@H](C(=O)O)N)N,Inactive,0,,0,16.185691,179.191176,5,3,8,98.57,196.06147,-3.15,0,0.12,124,1
144205652,CCCCCCCC/C=C\CCCCCCCCN,Inactive,0,,0,39.788659,328.2444835,1,1,17,26.02,267.2926002,8.234,0,0.285714286,486,1
144205654,c1c(cc(c(c1I)Oc2cc(c(c(c2)I)O)I)I)C[C@@H](C(=O)O)N,Inactive,0,,12,28.599277,350.2929735,3,3,12,92.78,776.6866998,3.968,0,0.057142857,487,1
144205662,C(#N)N,Inactive,0,,0,2.186414,42.57304634,2,1,0,49.81,42.02179806,-0.565,0,0,6,1
144205687,C[C@@H](C(=O)N[C@@H](C)P(=O)(O)O)N,Inactive,0,,0,23.607691,169.3816038,6,4,8,122.46,196.0612935,-2.293,0,0.16,105,1
144205694,CCCCCCCCCCCCCCNCCO,Inactive,0,,0,46.439487,389.2578336,5,4,21,89.79,347.3035588,5.564,0,0.276923077,434,1
144205697,c1cc(ccc1[C@@H](C(=O)O)N)O,Inactive,0,,6,10.136863,150.4894825,3,3,5,83.55,167.0582431,-2.181,0,0.047619048,126,1
144205707,C[C@H]([C@@H](C(=O)O)N)O,Inactive,0,,0,10.136863,112.4713788,4,3,6,83.55,119.0582431,-3.496,0,0.176470588,43,1
144205710,CCN(CC)CCNC(c1ccccc1)C(=O)OCCC(C)C,Active,42,12.5893,6,40.496624,342.9518469,4,1,16,41.57,320.2463783,3.659,0,0.218181818,413,1
144205711,C(CCN)C[C@@H](C(=O)O)N,Inconclusive,10,14.1254,0,14.942898,149.2698816,4,3,8,89.34,146.1055277,-2.949,0,0.208333333,98,1
144205715,C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N,Inactive,0,,0,15.994484,201.2319244,6,4,11,177.24,240.0238489,-3.312,0,0.153846154,186,1
144205719,CC1C(OCCN1)c2ccccc2,Inactive,0,,6,20.487312,198.8445095,2,1,2,21.26,213.0920418,2.209,0,0.166666667,151,1
144205720,c1cc(c(cc1[C@@H]([C@@H](C(=O)O)N)O)O)O,Inactive,0,,6,12.323277,185.3659205,4,5,8,124.01,213.0637225,-2.794,0,0.076923077,181,1
144205724,CC(C)(C)NCC(COc1ccc(cc1)NC(=O)NC2CCCCC2)O,Inactive,0,,6,40.929831,367.6783597,5,4,12,82.62,363.2521919,2.901,0,0.220338983,701,1
144205738,C(CO)CSC[C@@H](C(=O)O)N,Inactive,0,,0,16.789691,165.5723721,4,3,9,108.85,179.0616143,-2.627,0,0.208333333,124,1
144205741,CNCC[C@@H](c1cccs1)Oc2cccc3ccccc32,Active,43,5.0119,15,27.14014,293.7231324,1,1,7,49.5,333.0954129,4.562,0,0.095238095,358,1
144205763,C1CC(CCC1CN)C(=O)Oc2ccc(cc2)CCC(=O)O,Inactive,0,,6,29.828968,323.7181799,4,2,9,89.62,341.1393859,2.293,0,0.191489362,512,1
144205766,C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)O)N)NC(=O)C(CN)O)O,Inactive,0,,0,63.632315,572.0551967,21,14,23,380.7,667.2582014,-7.634,0,0.235955056,899,1
144205773,C1[C@@H]([C@@H]([C@H]([C@@H]([C@]1(CO)O)O)O)O)NC(CO)CO,Inactive,0,,0,23.617347,241.6881934,8,8,12,153.64,267.131802,-2.63,0,0.256410256,222,1
144205777,CC(CCc1ccc(cc1)O)NCC(c2ccc(cc2)O)O,Active,64,1.7783,12,27.316968,318.6874791,2,4,11,72.72,337.1444713,3.314,0,0.127659574,526,1
144205804,CC1=C(C(C(=C(N1)C)C(=O)OCC(C)C)c2ccccc2[N+](=O)[O-])C(=O)OC,Inactive,0,19.9526,6,33.900968,372.5064448,5,1,14,107.77,388.1634365,4.383,0,0.153846154,453,1
144205840,COC(=O)[C@H](CS)N,Inactive,0,,0,15.84607,145.9577026,3,1,6,91.12,171.0120772,0.424,0,0.157894737,52,1
144205846,CCCCCCCCCCCCCCCCN,Inactive,0,,0,37.602245,296.2889729,1,1,16,26.02,241.2769501,7.612,0,0.307692308,384,1
144205849,CN[C@H]1CCc2cc(c(c(c2-c3ccc(c(=O)cc13)OC)OC)OC)OC,Inactive,0,,13,36.612175,360.2954425,1,1,10,66.02,371.1732729,3.07,0,0.153846154,467,1
144205854,CCOC(=O)[C@H](CS)N,Inactive,0,,0,18.032484,163.2536873,3,1,7,91.12,185.0277273,0.847,0,0.181818182,70,1
144205856,CCCCCCCCCCOCC(CN)O,Active,40,25.1189,0,34.47221,285.7489989,3,2,15,55.48,267.1965069,3.848,0,0.276595745,319,1
144205857,CC[C@@H](C)[C@@H](C(=O)O)N,Inactive,0,,0,14.509691,138.2731214,3,2,7,63.32,131.0946287,-1.6,0,0.227272727,61,1
144205862,CC(C)CCCC(C)N,Inactive,0,,0,20.110933,157.9210959,1,1,8,26.02,129.1517496,2.89,0,0.285714286,76,1
144205863,C1[C@H](NCS1)C(=O)O,Inactive,0,,0,11.550449,109.8337175,3,2,2,74.63,133.0197495,-0.288,0,0.2,51,1
144205878,c1cc(cnc1)CN,Inactive,0,14.1254,6,9.405656,103.1600521,2,1,2,38.91,108.0687483,-0.108,0,0.0625,60,1
144205885,C[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3ccc(cc3)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC,Inactive,0,,11,87.302455,870.0681648,21,12,35,357.55,911.4977353,-3.866,0,0.184615385,2625,1
144205892,CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)Cc2ccc(cc2)O)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N,Inactive,0,,6,94.26049,999.9583134,25,13,25,487.43,1066.457587,-0.605,0,0.188811189,2676,1
144205895,CCN(Cc1cnc(cc1)Cl)/C(=C/[N+](=O)[O-])/NC,Inactive,0,,6,22.034105,239.1520994,3,1,10,71.3,270.0883534,2.498,0,0.121212121,274,1
144205902,C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O)O)N)O)O)N,Inactive,0,,0,66.052729,597.2116347,23,15,24,430.3,713.2636807,-8.611,0,0.244680851,1177,1
144205908,c1ccc(c(c1)CN)Sc2ccccc2CO,Inactive,0,,12,18.018105,226.6645848,2,2,6,71.55,245.0874351,2.528,0,0.0625,230,1
144205910,c1ccc(cc1)CNCCNCc2ccccc2,Inactive,0,,12,26.210554,292.4891165,2,2,7,24.06,312.1160041,3.882,0,0.095238095,392,1
144205956,C1C[C@H](N(C1)C(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCC(=O)N)Cc3ccccc3)Cc4ccc(cc4)O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N,Inactive,0,,12,93.167283,1051.034254,28,15,25,551.83,1143.458984,-2.58,0,0.155405405,3111,1
144205973,CC(C)[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)N,Inactive,0,,6,60.635143,655.8978339,17,11,31,327.67,679.3653241,-4.107,0,0.175257732,1698,1
144205992,CC1=C(C(C(=C(N1)C#N)C(=O)OC)c2cc(ccc2)[N+](=O)[O-])C(=O)OC(C)C,Inactive,0,,6,29.094933,360.934303,6,1,12,131.56,385.1273853,3.688,0,0.127659574,439,1
144205993,CC1=C(C(C(=C(N1)N)C(=O)OC2CN(C2)C(c3ccccc3)c4ccccc4)c5cc(ccc5)[N+](=O)[O-])C(=O)OC(C)C,Inactive,0,,18,46.153038,544.6596371,7,2,16,137.03,582.2478348,7.021,0,0.116883117,1207,1
144205998,CCCN[C@H]1CCc2c(C1)sc(n2)N,Inactive,0,,5,22.184519,192.1297748,3,2,5,79.18,211.1143185,0.395,0,0.225806452,200,1
144205999,CCOc1ccccc1OCCN[C@H](C)Cc2cc(c(cc2)OC)S(=O)(=O)N,Active,81,14.1254,12,44.347003,400.3656861,4,2,15,108.26,444.1485707,2.835,0,0.137931034,729,1
144206030,C[C@H]1C(=O)N[C@H](C(=O)N/C(=C\NC(=O)N)/C(=O)N[C@H](C(=O)NC[C@@H](C(=O)N1)N)[C@@H]2CCNC(=N2)N)CNC(=O)C[C@H](CCCN)N,Inactive,0,,0,58.107108,608.0012585,21,13,14,358.19,652.3517397,-3.743,0,0.166666667,1353,1
144206036,CCOC(=O)C(CS)NCCNC(CS)C(=O)OCC,Inactive,0,,0,40.891382,352.5428851,6,2,17,154.26,396.0711047,2.264,0,0.208333333,376,1
144206046,CC1=C(C(C(=C(N1)C)C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c3ccccc3)c4cc(ccc4)[N+](=O)[O-])C(=O)OC,Active,87,0.8913,18,55.978694,621.6748159,6,1,21,111.01,647.2762137,8.263,0,0.136363636,1376,1
144206047,CC1=C(C(C(=C(N1)C)C(=O)OCCN2CCN(CC2)C(c3ccccc3)c4ccccc4)c5cc(ccc5)[N+](=O)[O-])C(=O)OC,Active,85,3.9811,18,56.19228,626.7866593,7,1,16,114.25,682.2324904,7.11,0,0.126436782,1500,1
144206052,CS(=O)(=O)c1ccc(cc1)[C@H]([C@@H](COC(=O)CN)NC(=O)C(Cl)Cl)O,Inactive,0,,6,32.338933,361.6950579,8,3,14,144.17,448.0029404,0.462,0,0.133333333,459,1
144206058,CS(=O)(=O)CCNCc1ccc(o1)-c2cc3c(cc2)ncnc3Nc4cc(c(cc4)OCc5cc(ccc5)F)Cl,Inactive,0,,27,44.314382,478.5193545,6,2,14,114.73,580.1347322,5.409,0,0.075757576,1499,1
144206061,C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)CNS(=O)(=O)N)C(=O)O)[C@@H](C)O,Inactive,0,,0,39.548968,356.763925,10,5,12,195.74,420.1137265,-4.179,0,0.215686275,581,1
144206072,c1cc(c(cc1C(CNCCCCCCNCC(c2cc(c(cc2)O)O)O)O)O)O,Inactive,0,,12,44.965038,463.697721,8,10,21,228.42,518.1934163,0.28,0,0.144927536,1028,1
144206077,CC1CN(CCN1)c2c(c(c3c(c2)n(cc(c3=O)C(=O)O)C4CC4)C)F,Inactive,0,,10,33.302761,350.2316256,4,2,7,74.57,395.1411975,5.038,0,0.18,474,1
144206080,C1C[C@H]([C@H](O[C@@H]1CN)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)NC(=O)[C@H](CCN)O)N)N,Inactive,0,,0,62.745522,565.4715035,20,13,22,380.25,650.2792712,-7.62,0,0.235955056,902,1
144206084,C[C@H]1COc2c3n1cc(c(=O)c3cc(c2C4(CC4)N)F)C(=O)O,Inactive,0,,10,22.753105,272.3696118,3,2,6,94.55,318.1015852,3.147,0,0.157894737,347,1
144206086,C1CN(CC1N)c2c(cc3c(=O)c(cn(c3n2)-c4c(cc(cc4)F)F)C(=O)O)F,Inactive,0,,22,41.764761,474.1288214,8,3,11,164.2,576.1290401,5.923,0,0.079365079,577,1
144206088,CC(C)NCC(c1ccccc1Cl)O,Inactive,0,,6,20.084519,226.4120359,2,2,8,32.26,249.0687195,2.945,0,0.15625,172,1
144206095,C[S+](CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O,Inactive,0,,9,36.057761,348.1528038,10,5,13,182.63,434.1139165,-2.48,0,0.176470588,621,1
144206101,c1cc(cc(c1)O)C(CN)O,Inactive,0,,6,12.878484,168.103241,2,3,5,66.48,189.0556563,0.644,0,0.083333333,101,1
144206105,C[S+](C)CCC(C(=O)O)N,Inactive,0,,0,19.022898,180.5496719,3,2,8,63.32,199.0433774,-1.068,0,0.2,85,1
144206135,c1cc(ncc1Cl)C(=O)NCCN,Inactive,0,,6,15.143277,193.8811438,4,2,5,68.01,235.0279173,0.622,0,0.08,172,1
144206141,CC(C)(Cc1c[nH]c2ccccc21)NCC(COc3ccccc3C#N)O,Active,85,2.8184,15,31.226175,346.1413501,3,3,11,81.07,363.194677,3.455,0,0.134615385,687,1
144206143,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2Cc3cc(c(cc3C[C@H]2C(=O)O)OC)OC,Inactive,0,,12,49.944245,500.243173,7,2,17,114.4,534.2132791,3.234,0,0.166666667,977,1
144206149,C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@@]1([C@@H](C[C@@]([C@H]([C@@H]3C)O)(C)C=C)OC(=O)CSC(C)(C)CNC(=O)[C@@H](C(C)C)N)C,Active,43,7.0795,0,63.916764,581.5704492,7,3,20,144.02,564.3596938,4.454,0,0.285714286,1054,1
144206155,C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c(c4c(c(c23)O)C(=O)c5c(C4=O)cccc5OC)O)(C(=O)CO)O)N)O[C@@H]6CCCCO6,Inactive,0,,12,52.242659,558.8405668,10,5,14,204.3,627.2315756,0.894,0,0.207317073,1372,1
144206159,[2H]C([2H])([2H])[C@@H](Cc1ccccc1)N,Inactive,0,,12,35.765796,350.328881,6,4,10,135.02,368.1769784,1.76,0,0.113207547,144,1
144206171,CCC(Cc1c[nH]c2ccccc21)N,Inactive,0,,9,17.491312,181.0430424,1,2,5,41.81,188.1313485,2.228,0,0.133333333,180,1
144206193,CC(C)[C@@H](C(=O)OCC(CO)OCn1cnc2c1nc([nH]c2=O)N)N,Inactive,0,,9,35.271761,335.6042538,8,4,14,171.37,390.1418455,-0.092,0,0.163265306,536,1
144206194,CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)c2ccccc2,Inactive,0,,6,27.841761,276.3887495,3,1,8,46.33,282.149891,2.421,0,0.19047619,226,1
144206207,C[C@H](c1cccc2ccccc21)NCCCc3cc(ccc3)C(F)(F)F,Active,82,11.2202,16,29.832761,351.174038,1,1,11,12.03,393.1471121,6.989,0,0.12,630,1
144206208,C[C@@H](C(=O)NCC(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCCCN)CC(=O)N)Cc2ccccc2)Cc3ccccc3)Cc4c[nH]c5ccccc54)CCCCN)C(C)O)Cc6ccccc6)C(C)O)CO)C(=O)O)N,Inactive,0,,27,136.943528,1522.565734,36,22,36,663.83,1636.716655,2.167,0,0.159817352,5781,1
144206209,CC(C(c1ccc(cc1)O)O)NC,Inactive,0,,6,18.571312,202.6952102,2,3,7,52.49,217.0869564,1.494,0,0.133333333,153,1
144206213,CC(C)(C)NCC(c1cc(c(c(c1)Cl)N)C(F)(F)F)O,Inactive,0,,6,25.219933,290.2034419,3,3,14,58.28,346.0826532,3.47,0,0.175,287,1
144206241,CCCC1CCCCN1,Inactive,0,,0,19.244519,145.5646372,1,1,3,12.03,127.1360995,2.075,0,0.307692308,81,1
144206245,C[Se]CC[C@@H](C(=O)O)N,Inactive,0,,0,16.343277,143.7880483,3,2,7,63.32,196.9954999,-2.108,0,0.2,74,1
144206246,Cc1ncc(c(c1O)CN)COP(=O)(O)O,Inactive,0,,6,25.225691,201.5304082,6,4,9,135.71,248.0562081,-1.81,0,0.103448276,196,1
144206259,CC(C(c1ccc(cc1)O)O)NC,Inactive,0,,6,18.571312,202.6952102,2,3,7,52.49,217.0869564,1.494,0,0.133333333,153,1
144206274,CC(C)(C)NCC(CSc1nc(cs1)-c2ccc(s2)C(=O)N)O,Inactive,0,,10,33.588554,338.1663499,5,3,12,170.02,407.0562676,1.496,0,0.152173913,514,1
144206275,CCN(CC)C(=O)Nc1cc(c(cc1)OCC(CNC(C)(C)C)O)C(=O)C,Inactive,0,,6,44.721038,409.9561129,6,3,17,90.9,415.2237842,2.45,0,0.193548387,607,1
144206287,C[C@H](Cc1ccc(cc1)OC)NC[C@@H](c2cc(c(cc2)O)NC=O)O,Inconclusive,10,14.1254,24,67.150764,763.7248589,12,10,28,256.24,804.3581731,4.008,0,0.109090909,630,1
144206292,C1C[C@H]([C@@H](NC1)CC(=O)Cn2cnc3cc(c(cc3c2=O)Cl)Br)O,Inconclusive,10,28.1838,10,27.683726,339.1272584,4,2,7,84.22,448.9908589,3.319,0,0.162790698,517,1
144206298,CC(CCC=C(C)C)NC,Active,86,1.5849,0,22.94414,196.3481483,1,1,8,12.03,177.1284273,2.935,0,0.225806452,98,1
144206312,C1CN(CCN1)C(=S)S,Inactive,0,,0,16.99207,139.055033,2,1,2,86.16,162.0285403,0.462,0,0.210526316,69,1
144206315,Cc1c(c(c2[C@@H]3[C@@H]4[C@H]5c6c([C@@H](N4[C@H]([C@@H](N3C)Cc2c1)O)COC(=O)[C@@]7(CS5)c8cc(c(cc8CCN7)O)OC)c9c(c(c6OC(=O)C)C)OCO9)O)OC,Inactive,0,,18,67.319901,658.3824835,7,4,13,194.02,761.2618302,2.838,0,0.195876289,1421,1
144206318,CCC(C)C(C(=O)O)N,Inactive,0,,0,14.509691,138.2731214,3,2,7,63.32,131.0946287,-1.6,0,0.227272727,61,1
144206323,CC1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@H]2O)O[C@@H]3[C@@H](CC=C(O3)CN)N)N)N)O,Inactive,0,,0,46.132659,413.9897197,12,8,15,213.72,447.2692985,-3.628,0,0.25,703,1
144206337,C[S+](CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O,Inactive,0,,9,36.057761,348.1528038,10,5,13,182.63,434.1139165,-2.48,0,0.176470588,621,1
144206350,c1cc(c(cc1C[C@@H](C(=O)O)N)I)Oc2cc(c(c(c2)I)O)I,Inactive,0,,12,26.102484,325.0161718,3,3,11,92.78,650.7900519,2.9,0,0.057142857,472,1
144206354,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2[C@@H](CN(C2=O)C)C(=O)O,Inactive,0,,6,41.397796,409.9071902,9,2,14,116.25,441.1666633,1.558,0,0.172413793,612,1
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