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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