SMILES,Label,MW,SMCM,RNG,HDO,HAC,SumNO,RTB,CLogP,TLogP,TLogSw,Ro5
c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)NCN2,Drugs,297.741,25.912,2,1,6,7,1,-0.36,-0.16,-2.16,0
c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)NC(N2)CC3CCCC3,Drugs,379.885,39.912,3,1,6,7,6,2.25,1.88,-3.14,0
c1c2c(cc(c1F)N3CCNCC3)n(cc(c2=O)C(=O)O)C4CC4,Drugs,331.342,54.482,4,1,4,6,5,-0.73,-0.57,-2.41,0
c1cc2c(c(c1)NC3=NCCN3)CCC2,Drugs,201.268,30.449,3,0,2,3,2,2.03,1.7,-2.56,0
c1cc2c(cc1O)C34CCCCC3(C(C2)N(CC4)CC5CCC5)O,Drugs,327.461,62.066,5,2,3,3,3,3.73,3.66,-3.3,0
c1cc2c(c(c1)OCCCN3CCCCC3)nc(n2CCCC4CCN(CC4)CCc5ccc(cc5)I)COc6ccc(cc6)Cl,Drugs,755.171,75.038,6,0,5,6,23,10.79,7.7,-6.44,2
c1cc2c(c(c1)OCC(COc3cccc4c3c(=O)cc(o4)C(=O)O)O)c(=O)cc(o2)C(=O)O,Drugs,468.367,58.773,4,1,9,11,8,1.48,1.84,-4.11,1
c1cc2c(c(c1)O)C(=O)c3c(cccc3O)C2,Drugs,226.227,34.27,3,2,3,3,0,4.06,2.73,-3.1,0
c1cc2c(c(c1)O)C(=O)c3c(cccc3O)C2=O,Drugs,240.211,33.942,3,2,4,4,0,3.74,2.98,-2.92,0
c1cc2c(cc(nc2c(c1)C(F)(F)F)C(F)(F)F)C(C3CCCCN3)O,Drugs,378.312,54.214,3,2,3,3,6,3.67,3.1,-4,0
c1cc2c(c[nH]c2nc1)CN3CCN(CC3)c4ccc(cc4)Cl,Drugs,326.823,35.649,4,1,2,4,5,3.8,3.57,-3.22,0
c1cc(c2c3c1CC4C5(C3(CCN4CC6CC6)C(O2)C(=O)CC5)O)O,Drugs,341.401,61.785,6,2,5,5,2,0.36,2.07,-2.06,0
c1cc(c2c3c1CC4C5C3(CCN4CC6CCC6)C(O2)C(CC5)O)O,Drugs,341.444,65.113,6,2,4,4,2,2.22,2.78,-2.96,0
c1cc(c2c3c1CC4C5(C3(CCN4CC6CCC6)C(O2)C(CC5)O)O)O,Drugs,357.443,67.16,6,3,5,5,2,1.39,2,-2.23,0
c1ccc2c(c1)C=Cc3ccccc3N2C(=O)N,Drugs,236.269,31.831,3,0,1,3,1,2.38,2.1,-3.18,0
c1ccc2c(c1)CCCC2N3CCN(CC3)CCNC(=O)c4ccc(cc4)F,Drugs,381.486,58.425,4,0,3,4,11,4.77,3.31,-4.06,0
c1ccc2c(c1)C(=CCCN3CCN(CC3)CCO)c4cc(ccc4S2)C(F)(F)F,Drugs,434.519,54.731,4,1,3,3,8,4.34,4.56,-5.03,0
c1ccc2c(c1)C(=CCCN3CCN(CC3)CCO)c4cc(ccc4S2)Cl,Drugs,400.965,50.11,4,1,3,3,7,4.13,4.46,-5.18,0
c1ccc2c(c1)CCN(C2)C(=N)N,Drugs,175.23,23.449,2,1,3,3,1,0.89,0.55,-2.33,0
c1ccc2c(c1)c(ns2)N3CCN(CC3)CCc4cc5c(cc4Cl)NC(=O)C5,Drugs,412.937,58.521,5,0,3,5,6,4.21,4.63,-4.76,0
c1ccc2c(c1)c(ns2)N3CCN(CC3)CCCCN4C(=O)C5CCCCC5C4=O,Drugs,426.576,63.521,5,0,4,6,11,3.76,3.93,-4.13,0
c1ccc2c(c1)C(=O)N(C2=O)C3CCC(=O)NC3=O,Drugs,258.23,39.273,3,0,4,6,1,0.53,0.42,-1.99,0
c1ccc2c(c1)N(c3ccccc3S2)CC4CN5CCC4CC5,Drugs,322.468,49.965,5,0,1,2,2,4.71,5.38,-4.91,0
c1ccc2c(c1)N(c3cc(ccc3S2)C(F)(F)F)CCCN4CCN(CC4)CCO,Drugs,437.523,52.737,4,1,3,4,9,4.12,4.4,-4.34,0
c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCCN4CCN(CC4)CCO,Drugs,403.969,48.116,4,1,3,4,8,3.81,4.16,-4.23,0
c1ccc2c(c1)N=C(c3cc(ccc3O2)Cl)N4CCNCC4,Drugs,313.781,46.846,4,1,2,4,3,3.41,2.81,-3.25,0
c1cc(c2c(c1NCCNCCO)C(=O)c3c(ccc(c3C2=O)O)O)NCCNCCO,Drugs,444.481,63.774,3,8,8,10,12,2.3,0.91,-2.78,1
c1ccc2c(c1)[nH]c(=O)n2C3=CCN(CC3)CCCC(=O)c4ccc(cc4)F,Drugs,379.428,48.15,4,1,3,5,6,3.06,3.92,-3.59,0
c1ccc2c(c1)[nH]c(=O)n2C3CCN(CC3)CCCC(=O)c4ccc(cc4)F,Drugs,381.443,50.15,4,1,3,5,8,3.8,3.52,-3.39,0
c1ccc2c(c1)[nH]c(=O)n2CCCN3CCC(CC3)n4c5ccc(cc5[nH]c4=O)Cl,Drugs,425.911,51.724,5,2,3,7,7,4.27,3.71,-3.68,0
c1ccc2c(c1)OCC(O2)CN3CCCCC3,Drugs,233.306,27.816,3,0,3,3,7,3.02,2.43,-1.98,0
c1ccc(cc1)C2CC2N,Drugs,133.19,24.008,2,1,1,1,1,1.48,1.5,-1.96,0
c1ccc(cc1)c2ccc(cc2)C(c3ccccc3)n4ccnc4,Drugs,310.392,34.351,4,0,1,2,4,4.74,5.29,-5.11,0
c1cc(c(cc1c2ccc(cc2F)F)C(=O)O)O,Drugs,250.198,30.912,2,1,3,3,2,4.4,3.11,-3.55,0
c1cc(ccc1C2CCNCC2COc3ccc4c(c3)OCO4)F,Drugs,329.365,42.704,4,1,4,4,8,4.24,3.1,-4.58,0
c1ccc(cc1)C2C(=O)c3ccccc3C2=O,Drugs,222.239,34.348,3,0,2,2,1,2.81,3.1,-4,0
c1ccc(cc1)C2=NC(C(Nc3c2cc(cc3)Cl)(O)O)C(=O)O,Drugs,332.738,48.892,3,3,5,6,2,0.41,2.26,-3.2,0
c1ccc(c(c1)C2=NC(C(=O)Nc3c2cc(cc3)Cl)O)Cl,Drugs,321.158,42.932,3,1,3,4,1,2.37,2.98,-4.27,0
c1ccc(cc1)C2=NCC(=O)Nc3c2cc(cc3)N(=O)=O,Drugs,281.266,41.181,3,0,4,6,2,2.32,1.95,-3.97,0
c1ccc(c(c1)C2=NCC(=O)Nc3c2cc(cc3)N(=O)=O)Cl,Drugs,315.711,42.565,3,0,4,6,2,2.38,2.73,-4.47,0
c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCN(CC3)CCOCC(=O)O,Drugs,388.888,43.344,3,0,5,5,10,2.08,2.8,-3.78,0
c1ccc(cc1)C(c2ccccc2)C(=O)NC(CCCNC(=N)N)C(=O)NCc3ccc(cc3)O,Drugs,473.567,48.963,3,2,6,8,14,1.26,2.54,-4.67,0
c1ccc(cc1)C(c2ccccc2)N3CCN(CC3)CCCn4c5ccccc5[nH]c4=O,Drugs,426.553,51.754,5,1,3,5,9,5.62,4.72,-4.04,1
c1cc(c(cc1C(C2CCCCN2)O)O)O,Drugs,223.268,32.506,2,4,4,4,4,0.57,0.21,-1.51,0
c1ccc(cc1)CC2Nc3cc(c(cc3S(=O)(=O)N2)S(=O)(=O)N)C(F)(F)F,Drugs,421.417,42.535,3,1,6,7,4,1.73,1.84,-3.3,0
c1cc(ccc1C=Cc2ccc(cc2)C(=N)N)C(=N)N,Drugs,264.325,30.172,2,2,4,4,4,1.84,1.68,-4.02,0
C1CCC(CC1)C(CC2CCCCN2)C3CCCCC3,Drugs,277.488,47.863,3,1,1,1,18,7.15,5.87,-7.01,1
c1cc(ccc1CCC2CN3C(=O)CC3(O2)c4ccc(c(c4)Cl)Cl)Cl,Drugs,396.694,51.345,4,0,2,3,4,5.85,5.26,-5.66,1
c1cc(ccc1C(CCCN2CCC(CC2)(Cc3ccc(c(c3)C(F)(F)F)Cl)O)c4ccc(cc4)F)F,Drugs,537.991,60.054,4,1,2,2,11,7.34,6.13,-6.04,2
c1ccc(cc1)CCCCOCCCCCCNCC(c2ccc(c(c2)CO)O)O,Drugs,415.566,51.055,2,4,5,5,16,3.06,3.82,-5.24,0
c1ccc(cc1)CCC(C(=O)O)NC(CCCCN)C(=O)N2CCCC2C(=O)O,Drugs,405.488,58.701,2,2,7,8,14,-1.82,-1.2,-3.27,0
c1cc(ccc1CCCC(=O)O)N(CCCl)CCCl,Drugs,304.212,34.058,1,0,2,3,9,3.63,3.8,-3.6,0
c1ccc(cc1)C(CCN2CCCC2)(C3CCCCC3)O,Drugs,287.44,44.769,3,1,2,2,12,4.59,4.14,-4.48,0
c1ccc(cc1)C(CCN2CCCCC2)(C3CC4CC3C=C4)O,Drugs,311.461,58.769,4,1,2,2,8,4.94,4.27,-4.86,0
c1ccc(cc1)C(CCN2CCC(CC2)(C(=O)N)N3CCCCC3)(C#N)c4ccccc4,Drugs,430.585,62.557,4,0,4,5,15,3.19,3.69,-4.63,0
c1cc(ccc1C(CC(=O)O)CN)Cl,Drugs,213.661,26.111,1,1,3,3,4,-0.62,-0.8,-2.51,0
c1cc(ccc1CC(C(=O)O)N)N(CCCl)CCCl,Drugs,305.2,35.064,1,1,3,4,8,-0.21,-0.2,-2.93,0
c1ccc(cc1)CCNCCCCCCNCCc2ccc(c(c2)O)O,Drugs,356.502,48.324,2,4,4,4,13,3.32,3.75,-5.15,0
c1ccc(cc1)CCNN,Drugs,136.194,18.627,1,2,2,2,3,1.03,1.21,-1.1,0
c1ccc(cc1)C(C(=O)NC2C3N(C2=O)C(=C(CS3)Cl)C(=O)O)N,Drugs,367.808,44.376,3,1,5,7,5,-1.64,1.11,-3.24,0
c1ccc(cc1)C(C(=O)NC2C3N(C2=O)C(=C(CS3)C[n+]4ccc(cc4)C(=O)N)C(=O)O)S(=O)(=O)O,Drugs,533.556,60.001,4,0,8,12,9,-6.89,-1.48,-4.63,2
C1CCC(CC1)(CC(=O)O)CN,Drugs,171.237,25.725,1,1,3,3,5,-0.66,-1.88,-1.6,0
c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl,Drugs,296.148,31.64,2,1,2,3,4,4.73,4.96,-4.82,0
c1cc(c(cc1Cl)Cc2cc(ccc2O)Cl)O,Drugs,269.123,24.366,2,2,2,2,2,4.79,3.92,-3.94,0
c1cc(c(c(c1)Cl)N=C2NCCN2)Cl,Drugs,230.093,26.217,2,0,2,3,1,1.43,1.92,-2.66,0
c1cc(c(cc1Cn2c3ccc(cc3cc2C(=O)O)O)Cl)Cl,Drugs,336.169,38.413,3,1,3,4,3,4.89,4.32,-4.63,0
c1ccc(cc1)CNC(=O)CCCl,Drugs,197.661,19.274,1,0,1,2,5,1.54,1.61,-2.65,0
C1CC(CCC1CN)C(=O)O,Drugs,157.21,23.725,1,1,3,3,4,-1.8,-1.42,-0.94,0
c1cc(c(c(c1CNNC(=O)C(CO)N)O)O)O,Drugs,257.243,29.1,1,6,7,8,6,-2.9,-2.19,-1.7,1
c1cc(ccc1C(=N)N)N2CCN(CC2)C3CCN(CC3)CC(=O)O,Drugs,345.439,48.608,3,1,6,7,13,-2.1,0.27,-2.79,0
c1cc(ccc1C(=N)N)OCCCCCOc2ccc(cc2)C(=N)N,Drugs,340.42,39.266,2,2,6,6,10,2.31,1.32,-4.18,0
c1ccc(cc1)COc2cc(nc3c2c(c([nH]3)c4ccc(cc4)F)c5ccncc5)N,Drugs,410.443,48.952,5,2,3,5,5,5.14,4.75,-5.67,1
c1ccc(cc1)C(=O)NC2CCN(CC2)CCc3c[nH]c4c3cccc4,Drugs,347.454,51.884,4,1,2,4,8,2.84,3.4,-4.62,0
c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCc2cnc3c(n2)c(nc(n3)N)N,Drugs,440.413,53.636,3,3,9,13,10,-1.36,-1.17,-3.62,1
c1cc(ccc1C(=O)NC(CC(=O)O)C(=O)O)NCc2cnc3c(n2)c(=O)[nH]c(n3)N,Drugs,427.371,49.784,3,3,9,13,9,-2.25,-0.34,-3.76,1
c1cc(ccc1C(=O)NCCN2CCOCC2)Cl,Drugs,268.739,29.438,2,0,3,4,7,2.17,1.56,-2.39,0
c1ccc(c(c1)C(=O)O)Nc2cccc(c2)C(F)(F)F,Drugs,281.23,33.877,2,1,2,3,4,5.53,4.74,-4.55,1
c1cc(ccc1CSC(Cn2ccnc2)c3ccc(cc3Cl)Cl)Cl,Drugs,397.749,32.486,3,0,1,2,6,6.27,5.79,-5.5,1
c1cc(c(cc1F)F)C(Cn2cncn2)(Cn3cncn3)O,Drugs,306.271,30.079,3,1,5,7,5,-0.44,0.57,-2.33,0
c1ccc(cc1)N2CNC(=O)C23CCN(CC3)CCCC(c4ccc(cc4)F)c5ccc(cc5)F,Drugs,475.573,61.159,5,0,2,4,9,5.42,5.17,-5.46,1
c1ccc(cc1)N2CNC(=O)C23CCN(CC3)CCCC(=O)c4ccc(cc4)F,Drugs,395.47,53.383,4,0,3,5,8,2.82,2.86,-3.38,0
c1ccc(cc1)N2C(=O)C(C(=O)N2c3ccccc3)CCS(=O)c4ccccc4,Drugs,404.483,54.88,4,0,3,5,6,1.66,2.92,-3.09,0
c1cc(ccc1NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(cc2)Cl)Cl,Drugs,505.446,45.12,2,4,8,10,17,4.81,2.71,-4.31,1
c1ccc(cc1)NC(=O)C=Cc2c3c(cc(cc3Cl)Cl)[nH]c2C(=O)O,Drugs,375.205,41.794,3,1,3,5,5,5.19,4.18,-5.51,1
C1C(C(C(C(C1NC(=O)C(CCN)O)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(C(C(C(O3)CN)O)O)O)N,Drugs,585.603,79.623,3,12,17,18,25,-6.3,-3.3,-1.06,3
C1CCC(CC1)NC(=O)N(CCCl)N=O,Drugs,233.695,23.515,1,0,3,5,8,2.75,2.62,-2.48,0
c1cc(c(cc1N)C(=O)O)O,Drugs,153.135,19.167,1,2,3,4,1,1.06,0.75,-1.1,0
c1cc(c(cc1N)O)C(=O)O,Drugs,153.135,19.167,1,2,3,4,1,1.06,0.62,-1.13,0
c1cc(c(cc1N(=O)=O)Cl)NC(=O)c2cc(ccc2O)Cl,Drugs,327.119,32.811,2,1,4,6,4,4.34,4.49,-4.64,0
c1ccc(cc1)Oc2c(cc(cc2S(=O)(=O)N)C(=O)O)N3CCCC3,Drugs,362.401,38.143,3,0,5,7,6,2.5,2.18,-3.58,0
c1cc(ccc1OCC(CO)O)Cl,Drugs,202.635,22.527,1,2,3,3,4,1.22,1.46,-1.28,0
c1cc(c(cc1OCC(F)(F)F)C(=O)NCC2CCCCN2)OCC(F)(F)F,Drugs,414.343,47.504,2,1,4,5,12,3.66,2.98,-4.14,0
c1cc(ccc1O)OCC(CNCCNC(=O)N2CCOCC2)O,Drugs,339.387,36.451,2,3,6,8,12,0.43,-0.31,-2.01,0
C1CCCN(CCC1)CCNC(=N)N,Drugs,198.309,23.31,1,1,4,4,8,1.35,0.78,-2.28,0
c1ccn2c(c1)nn(c2=O)CCCN3CCN(CC3)c4cccc(c4)Cl,Drugs,371.864,45.741,4,0,3,6,7,3.85,2.98,-3.33,0
C1CCN(CC1)c2c3c(c(nc(n3)N(CCO)CCO)N4CCCCC4)nc(n2)N(CCO)CCO,Drugs,504.626,67.33,4,4,8,12,20,1.49,1.52,-2.77,2
c1ccnc(c1)C2=NCC(=O)Nc3c2cc(cc3)Br,Drugs,316.153,38.985,3,0,3,4,1,1.7,2.09,-3.9,0
c1cc[n+](cc1)CC2=C(N3C(C(C3=O)NC(=O)Cc4cccs4)SC2)C(=O)O,Drugs,416.496,46.66,4,0,4,7,7,-3.76,-1.3,-5.16,0
c1cc(oc1C=NN2CCOC2=O)N(=O)=O,Drugs,225.158,20.409,2,0,5,8,3,-0.04,0.14,-2.79,0
c1cc(oc1)CS(=O)CC(=O)NCC=CCOc2cc(ccn2)CN3CCCCC3,Drugs,431.549,36.316,3,0,5,7,14,1.8,2.58,-3.25,0
c1c(c(=O)[nH]c(=O)[nH]1)F,Drugs,130.077,10.052,1,2,2,4,0,-0.58,-0.58,-1.34,0
c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=N)N,Drugs,229.627,20.194,1,3,5,8,3,0.11,-0.49,-2.56,0
c1cnc(cn1)C(=O)N,Drugs,123.113,17.928,1,0,3,4,1,-0.68,-0.71,-0.12,0
c1cn(cn1)CC(O)(P(=O)(O)O)P(=O)(O)O,Drugs,272.09,20.746,1,1,8,9,4,-3.07,-0.92,-1.91,0
c1cn(c(=O)nc1N)C2CCC(O2)CO,Drugs,211.218,26.302,2,2,4,6,3,-1.25,-1.29,-1.48,0
c1c(nc(s1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N,Drugs,337.449,15.922,1,0,8,9,7,-0.58,-0.21,-3.12,0
c1c(n(=O)c(nc1N2CCCCC2)N)N,Drugs,209.249,24.47,2,2,2,6,3,0.02,1.24,-1,0
C1CN(P(=O)(OC1)NCCCl)CCCl,Drugs,261.085,27.773,1,0,4,4,5,0.92,0.57,-1.21,0
C1N2CN3CN1CN(C2)C3,Drugs,140.186,20.738,3,0,4,4,0,2.43,-1.39,0.76,0
c1nc2c(n1COC(CO)CO)nc(nc2O)N,Drugs,255.231,21.789,2,4,7,9,5,-0.85,-1.38,-1.24,0
c1nc(nn1C2C(C(C(O2)CO)O)O)C(=O)N,Drugs,244.205,30.185,2,3,7,9,4,-2.85,-1.92,-0.86,0
CC12CCC3c4ccc(cc4CCC3C1CCC2(C#C)O)OC,Drugs,310.43,56.762,4,1,2,2,1,4.45,3.96,-4.92,0
CC12CCC3c4ccc(cc4CCC3C1CCC2(C#C)O)OC5CCCC5,Drugs,364.52,65.762,5,1,2,2,7,5.92,5.28,-5.38,1
CC12CCC3c4ccc(cc4CCC3C1CCC2O)OC(=O)N(CCCl)CCCl,Drugs,440.403,65.962,4,1,3,4,7,4.92,4.97,-6.08,0
CC12CC(C3=C4CCC(=O)C=C4CCC3C1CCC2(C#C)O)c5ccc(cc5)N(C)C,Drugs,415.567,72.25,5,1,2,3,3,4.12,4.32,-4.87,0
CC12CCC3C(C1CCC2(C#C)O)CCC4=Cc5c(cno5)CC34C,Drugs,337.455,68.154,5,1,2,3,0,3.93,3.63,-4.27,0
CC12CCC3C(C1CCC2(C#C)O)CCC4=CCCCC34,Drugs,284.436,59.713,4,1,1,1,2,5.12,4,-4.93,1
CC12CCC3C(C1CCC2(C)O)CCC4C3(Cc5c[nH]nc5C4)C,Drugs,328.492,72.468,5,2,2,3,0,4.56,4.3,-5.27,0
CC12CCC3C(C1CCC2(C)O)CCC4C3(CC(=CO)C(=O)C4)C,Drugs,332.477,65.766,4,1,3,3,0,4.14,3.17,-4,0
CC12CC(C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C)O,Drugs,360.444,67.485,4,3,5,5,2,1.42,1.64,-3.18,0
CC12CCC3C(C1CCC2C(=O)NC(C)(C)C)CCC4C3(C=CC(=O)N4)C,Drugs,372.544,70.07,4,0,2,4,3,3.01,3.53,-5.28,0
CC12CCC3C(C1CCC2=O)CC(=C)C4=CC(=O)C=CC34C,Drugs,296.403,55.344,4,0,2,2,0,3.28,2.66,-4.63,0
CC12CCC3C(C1CCC2OC(=O)Cc4ccccc4)CCC5=CC(=O)CCC35C,Drugs,406.557,70.143,5,0,3,3,5,5.99,4.38,-6,1
CC12CCC3C(C1CCC2OC(=O)CCc4ccccc4)CCC5=CC(=O)CCC35C,Drugs,420.584,72.143,5,0,3,3,6,6.45,4.61,-6.15,1
CC12CCC(=O)C=C1C3CC3C4C2CCC5(C4C6CC6C57CCC(=O)O7)C,Drugs,366.493,82.141,7,0,3,3,0,2.84,2.36,-5.2,0
CC12CCC(=O)C=C1C=CC3C2CCC4(C3CCC45CCC(=O)O5)C,Drugs,340.456,65.141,5,0,3,3,0,2.91,2.79,-4.92,0
CC12CCC(=O)C=C1CCC3C2(C(CC4(C3CCC4(C(=O)CO)O)C)O)F,Drugs,380.45,70.598,4,3,5,5,3,1.73,1.35,-3.25,0
CC12CCC(=O)C(=C1CCC3C2CCC4(C3CCC4=O)C)O,Drugs,302.408,58.391,4,0,3,3,0,2.86,2.61,-3.71,0
CC1C2Cc3ccc(cc3C1(CCN2CCc4ccccc4)C)O,Drugs,321.456,58.021,4,1,2,2,3,4.91,4.93,-4.67,0
CC1C2Cc3ccc(cc3C1(CCN2CC=C(C)C)C)O,Drugs,285.424,53.019,3,1,2,2,2,4.67,4.45,-3.37,0
CC1(C2CCC1(C(C2)NC(=O)Cc3c[nH]cn3)CS(=O)(=O)N4CCC5(CCc6c5cccc6)CC4)C,Drugs,510.692,78.231,6,1,5,7,10,4.63,3.4,-4.95,1
CC1(C2CCC3(C(C2(CCC1OC(=O)CCC(=O)O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C,Drugs,570.757,100.579,5,0,7,7,10,7.19,5.46,-5.9,2
CC1c2cccc(c2C(=O)C3=C(C4(C(C(C13)O)C(C(=C(C4=O)C(=O)N)O)N(C)C)O)O)O,Drugs,444.435,71.229,4,3,9,10,2,-0.5,-0.72,-2.85,0
CC1(c2cccc(c2C(=O)C3=C(C4(C(CC31)C(C(=C(C4=O)C(=O)NCN5CCCC5)O)N(C)C)O)O)O)O,Drugs,527.566,76.949,5,3,10,11,6,0.48,-0.13,-2.47,2
CC1(c2cccc(c2C(=O)C3=C(C4(C(CC31)C(C(=C(C4=O)C(=O)NCNCCCCC(C(=O)O)N)O)N(C)C)O)O)O)O,Drugs,602.633,88.817,4,5,13,14,11,-3.63,-0.09,-2.65,2
CC1(c2ccc(cc2C(=O)N(C1=O)CCc3ccc(cc3)S(=O)(=O)NC(=O)NC4CCCCC4)OC)C,Drugs,527.634,56.91,4,0,6,9,11,5.06,3.57,-5.39,2
CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(c5ccccc5)NC(=O)c6ccccc6)OC(=O)COCCOC)O)OC(=O)c7ccccc7)(CO4)OC(=O)C)O)C)OC(=O)C,Drugs,970.021,123.043,7,2,17,18,22,4.92,3.47,-5.34,2
CC1(CC1C(=O)NC(=CCCCCSCC(C(=O)O)N)C(=O)O)C,Drugs,358.454,44.964,1,1,6,7,12,0.47,-0.28,-3.56,0
Cc1c(c2c3c4c1OC(C4=O)(OC=CC(C(C(C(C(C(C(C(C=CC=C(C(=O)Nc(c2O)c(c3O)C=NN5CCN(CC5)C)C)C)O)C)O)C)OC(=O)C)C)OC)C)O,Drugs,822.94,102.996,5,5,15,16,14,3.71,3.74,-4.31,2
Cc1c(c2c3c4c1OC(C4=O)(OC=CC(C(C(C(C(C(C(C(C=CC=C(C(=O)NC(=C5C3=NC6(N5)CCN(CC6)CC(C)C)C2=O)C)C)O)C)O)C)OC(=O)C)C)OC)C)O,Drugs,847.005,111.793,6,3,14,15,12,4.73,4.17,-4.72,2
CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)c5ccco5)C)O)Cl)C,Drugs,521.429,77.299,5,1,5,6,5,4.12,4.27,-4.69,1
Cc1cc2cc3c(cc2c(n1)Cc4ccc5c(c4)OCO5)OCO3,Drugs,321.327,31.984,5,0,5,5,2,4.89,3.73,-3.79,0
Cc1cc2c(cc1C(=C)c3ccc(cc3)C(=O)O)C(CCC2(C)C)(C)C,Drugs,348.478,51.723,3,0,2,2,3,8.19,6.87,-6.37,1
CC1=CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C,Drugs,384.508,64.813,4,0,4,4,3,3.77,3.71,-5.05,0
Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC(=O)OCC(=O)O,Drugs,415.823,46.92,3,0,6,7,8,4.2,4.06,-5.25,0
CC1Cc2ccccc2N1NC(=O)c3ccc(c(c3)S(=O)(=O)N)Cl,Drugs,365.835,44.802,3,0,4,6,4,2.96,2.52,-4.02,0
CC1CC2=C(CCC(=O)C2)C3C1C4CCC(C4(CC3)C)(C#C)O,Drugs,312.446,57.385,4,1,2,2,1,3.15,2.69,-4.64,0
Cc1cc(c2ccccc2c1OP(=O)(O)O)OP(=O)(O)O,Drugs,334.156,37.218,2,0,8,8,4,0.08,0.85,-2.58,0
CC1(CCC(C2(C1C(C(C3(C2(C(=O)CC(O3)(C)C=C)O)C)OC(=O)COC=O)O)C)O)C,Drugs,454.511,61.548,3,3,9,9,8,0.65,0.98,-2.6,0
Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F,Drugs,381.373,41.69,3,0,4,5,4,4.37,3.99,-4.92,0
Cc1ccc(cc1)c2c(n3cc(ccc3n2)C)CC(=O)N(C)C,Drugs,307.39,32.645,3,0,2,4,4,3.03,3.15,-3.97,0
Cc1cccc(c1C)C(C)c2c[nH]cn2,Drugs,200.28,17.347,2,1,1,2,2,3.11,3.29,-3.08,0
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C,Drugs,300.435,40.719,1,0,2,2,5,6.74,5.66,-4.8,1
Cc1ccc(cc1)C(=CCN2CCCC2)c3cccc(n3)C=CC(=O)O,Drugs,348.438,45.067,3,0,4,4,7,1.46,4.29,-4.52,0
Cc1cc(cc(c1Cl)C)O,Drugs,156.609,16.683,1,1,1,1,0,3.48,3.14,-2.27,0
Cc1cc(ccc1Cl)O,Drugs,142.583,15.683,1,1,1,1,0,2.98,2.73,-1.54,0
Cc1cc(cc(c1)C(=O)N2CCC(CC2Cc3ccccc3)NCCc4ccccc4)C,Drugs,426.593,56.261,4,1,2,3,10,5.14,5.02,-6.62,1
Cc1ccccc1n2c(nc3ccccc3c2=O)C,Drugs,250.295,32.979,3,0,2,3,1,3.65,2.54,-3.79,0
Cc1ccccc1N2C(Nc3cc(c(cc3C2=O)S(=O)(=O)N)Cl)C,Drugs,365.835,42.332,3,1,4,6,2,2.06,3.03,-3.94,0
Cc1ccc(cc1)N(CC2=NCCN2)c3cccc(c3)O,Drugs,281.352,39.605,3,1,3,4,4,3.81,2.88,-3,0
Cc1cccc(c1NC(=O)c2cc(c(cc2O)Cl)S(=O)(=O)N)C,Drugs,354.809,32.623,2,1,5,6,4,1.93,2.73,-4.16,0
Cc1cccc(c1NC(=O)CN2CCN(CC2)CCCC(c3ccc(cc3)F)c4ccc(cc4)F)C,Drugs,491.615,54.016,4,0,3,4,12,4.79,4.98,-5.74,0
Cc1cccc(c1OCC(C)N)C,Drugs,179.259,21.055,1,1,2,2,3,2.57,2.17,-2.51,0
Cc1ccc(c(c1)OCCN(C)C)C(C)C,Drugs,221.339,22.769,1,0,2,2,5,3.69,3.37,-2.96,0
Cc1cc(c(c(c1OC(=O)C)C)C)OCC(CNC(C)C)O,Drugs,309.401,32.678,1,2,5,5,8,2.55,2.13,-3.25,0
Cc1ccc(cc1)S(=O)(=O)NC(=O)NC2C3CCC(C2O)(C3(C)C)C,Drugs,366.476,51.844,3,1,4,6,5,3.7,2.09,-3.76,0
Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2,Drugs,323.412,39.273,3,0,4,6,5,1.09,1.49,-3.24,0
CC1(CCCC(N1C)(C)C)C,Drugs,155.28,22.72,1,0,1,1,2,3.46,3.08,-1.7,0
CC1CC(CC(N1C)(C)C)OC(=O)C(c2ccccc2)O,Drugs,291.385,39.238,2,1,4,4,6,2.5,2.78,-2.3,0
CC1CC(CC(N1)(C)C)OC(=O)c2ccccc2,Drugs,247.333,35.334,2,1,3,3,5,3.28,2.76,-3.43,0
CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)c2cccc(c2)N(=O)=O)C(=O)OCCOC,Drugs,418.44,44.664,2,0,8,9,10,4,3.08,-4.58,0
CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)Cc2ccccc2)c3cccc(c3)N(=O)=O)C(=O)OC,Drugs,479.525,55.589,3,0,8,9,11,5.23,4.34,-5.29,1
Cc1ccc(c(=O)n1CC(=O)NCc2ccc(nc2C)N)NS(=O)(=O)Cc3ccccc3,Drugs,455.531,45.87,3,1,5,9,9,1.1,1.99,-3.84,0
CC1=CC(Nc2c1cc(cc2)c3cc(cc(c3)F)C#N)(C)C,Drugs,292.35,43.891,3,1,1,2,1,5.26,4.61,-4.8,1
Cc1c(c(no1)c2c(cccc2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O,Drugs,470.327,56.842,4,0,5,8,5,2.98,3.19,-4.2,0
Cc1c(c(no1)c2ccccc2Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O,Drugs,435.882,55.458,4,0,5,8,5,2.52,2.61,-3.91,0
Cc1c(c(no1)c2c(cccc2Cl)F)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O,Drugs,453.873,56.904,4,0,5,8,5,2.66,2.69,-3.92,0
Cc1cc(no1)C(=O)NNCc2ccccc2,Drugs,231.251,28.597,2,1,3,5,5,0.99,1.18,-3,0
CC1C(C(=O)N1S(=O)(=O)O)NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(n2)N,Drugs,435.435,42.255,2,1,10,13,8,0.34,0.01,-3.34,1
CC1C(C(=O)N1S(=O)(=O)[O-])NC(=O)C(=NOC(C)(C)C(=O)O)c2csc([nH+]2)N,Drugs,435.435,42.255,2,2,9,13,8,0.79,0.17,-3.84,1
CC1(CC(=O)N(C1=O)C)c2ccccc2,Drugs,203.237,27.066,2,0,2,3,1,1.46,1.46,-1.98,0
CC1CC(=O)NN=C1c2ccc(cc2)NN=C(C#N)C#N,Drugs,280.285,40.795,2,0,5,7,3,1.9,2.76,-3.49,0
CC1=C(N2C(C(C2=O)NC(=O)C(C3=CCC=CC3)N)SC1)C(=O)O,Drugs,349.406,46.637,3,1,5,7,5,-1.73,0.85,-2.66,0
CC1=C(N2C(C(C2=O)NC(=O)C(c3ccc(cc3)O)N)SC1)C(=O)O,Drugs,363.389,45.936,3,2,6,8,5,-2.51,0.55,-2.96,0
CC1(C(N2C(S1)C(C2=O)N=CN3CCCCCC3)C(=O)OCOC(=O)C(C)(C)C)C,Drugs,439.57,52.72,3,0,7,8,13,3.96,3.23,-3.92,0
CC1(C(N2C(S1)C(C2=O)NC(=O)c3c(cccc3OC)OC)C(=O)O)C,Drugs,380.417,42.727,3,0,6,8,6,1.78,1.79,-3.09,0
CC1(C(N2C(S1)C(C2=O)NC(=O)C(c3ccccc3)C(=O)Oc4ccccc4)C(=O)O)C,Drugs,454.497,57.354,4,0,6,8,8,3.17,2.8,-4.4,0
CC1(C(N2C(S1)C(C2=O)NC(=O)C(c3ccccc3)NC(=O)N4CCN(C4=O)S(=O)(=O)C)C(=O)O)C,Drugs,539.584,58.195,4,0,8,13,10,1.5,0.21,-3.06,2
CC1(C(N2C(S1)C(C2=O)NC(=O)C(c3ccccc3)N)C(=O)OC4c5ccccc5C(=O)O4)C,Drugs,481.522,61.11,5,1,7,9,7,1.59,1.54,-4.05,0
CC1(C(N2C(S1)C(C2=O)NC(=O)C(c3ccccc3)N)C(=O)OCOC(=O)C(C)(C)C)C,Drugs,463.548,51.108,3,1,7,9,10,2.52,1.43,-4.12,0
CC1(C(N2C(S1)C(C2=O)NC(=O)C(c3ccc(cc3)O)N)C(=O)O)C,Drugs,365.405,48.936,3,2,6,8,5,-1.87,0.99,-2.58,0
CC1(C(N2C(S1)C(C2=O)(NC(=O)C(c3ccsc3)C(=O)O)OC)C(=O)O)C,Drugs,414.455,47.55,3,0,7,9,7,1.52,1.13,-3.64,0
CC1(C(N2C(S1)C(C2=O)NC(=O)CCOc3ccccc3)C(=O)O)C,Drugs,364.417,45.68,3,0,5,7,7,2.27,2.02,-3.18,0
CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)O)Cn3ccnn3,Drugs,300.292,39.365,3,0,7,9,3,-0.65,-1.8,-1.5,0
Cc1cnc(c(c1OC)C)CS(=O)c2[nH]c3ccc(cc3n2)OC,Drugs,345.417,27.781,3,1,5,6,5,2.57,1.66,-2.99,0
Cc1cnc(cn1)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3,Drugs,445.536,48.582,3,0,6,9,12,2.57,1.83,-4.46,0
Cc1cnc(c(n1)OC)NS(=O)(=O)c2cccnc2c3ccc(cc3)c4nnco4,Drugs,424.434,40.902,4,0,8,10,6,2.09,2.33,-3.38,0
Cc1cnc(cn1=O)C(=O)O,Drugs,154.124,20.266,1,0,4,5,1,-0.16,-0.76,-1.1,0
Cc1c(nc[nH]1)CSCCNC(=NC#N)NC,Drugs,252.34,14.069,1,1,5,6,7,0.38,0.49,-3.15,0
CC1COc2c3n1cc(c(=O)c3cc(c2N4CCN(CC4)C)F)C(=O)O,Drugs,361.368,57.386,4,0,5,7,6,-0.51,-0.02,-2.41,0
CC1C(OCCN1)c2ccccc2,Drugs,177.243,26.662,2,1,2,2,3,1.67,1.45,-1.87,0
CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)Cc4ccccc4)NC(=O)C5CC6c7cccc8c7c(c[nH]8)CC6N(C5)C,Drugs,583.678,100.762,8,2,6,10,7,4.77,2.64,-3.46,1
CC1(C(=O)NC(=O)N(C1=O)C)C2=CCCCC2,Drugs,236.267,30.742,2,0,3,5,1,1.63,1.8,-2.21,0
Cc1c(sc(n1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)c4csc(n4)N)SC2)C(=O)O)CC(=O)O,Drugs,584.673,49.097,4,1,10,13,11,1.1,1,-3.94,2
Cc1ncc2n1-c3ccc(cc3C(=NC2)c4ccccc4F)Cl,Drugs,325.767,43.614,4,0,2,3,1,3.42,3.89,-4.53,0
Cc1nccn1CC2CCc3c(c4ccccc4n3C)C2=O,Drugs,293.363,40.644,4,0,2,4,2,2.72,2.55,-3.06,0
Cc1nnc2n1-c3ccc(cc3C(=NC2)c4ccccc4)Cl,Drugs,308.765,41.392,4,0,3,4,1,2.55,2.23,-3.99,0
Cc1nnc2n1-c3ccc(cc3C(=NC2)c4ccccc4Cl)Cl,Drugs,343.21,42.776,4,0,3,4,1,2.62,2.94,-4.27,0
CC1(OC2CC3C4CC(C5=CC(=O)CCC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C)F)C,Drugs,436.514,76.395,5,2,6,6,3,2.87,2.02,-3.89,0
CC1OC2(CN3CCC2CC3)CS1,Drugs,199.314,36.502,3,0,2,2,1,1.14,1.46,-1.93,0
CCC12CCC3C(C1C=CC2(C#C)O)CCC4=CC(=O)CCC34,Drugs,310.43,60.385,4,1,2,2,1,3.22,3.17,-4.74,0
CCC12CC(=C)C3C(C1CCC2(C#C)O)CCC4=CCCCC34,Drugs,310.473,61.713,4,1,1,1,2,5.68,4.3,-5.02,1
CCC1(c2cc-3n(c(=O)c2COC1=O)Cc4c3nc5cccc(c5c4)N)O,Drugs,363.367,60.882,5,2,5,7,1,0.35,1.35,-2.77,0
CCC1(CC2CC(c3c(c4ccccc4[nH]3)CCN(C2)C1)(c5cc6c(cc5OC)N(C7C68CCN9C8C(C=CC9)(C(C7(C(=O)N)O)O)CC)C)C(=O)OC)O,Drugs,753.926,136.267,9,4,9,12,9,3.42,3.53,-4.04,2
CCc1c(c2ccccc2o1)C(=O)c3cc(c(c(c3)Br)O)Br,Drugs,424.083,38.092,3,1,2,3,3,5.98,5.54,-4.5,1
C(C(C1C(C2C(O1)OC(O2)C(Cl)(Cl)Cl)O)O)O,Drugs,309.527,33.537,2,3,6,6,3,0.41,0.19,-1.11,0
CCC1(CCC2C1(CCC3C2CCC4=CCCCC34)C)O,Drugs,288.467,62.047,4,1,1,1,3,6.09,5.2,-5.53,1
CC(C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)OCCC(C)(C)O,Drugs,418.609,67.938,3,3,4,4,9,4.17,4.51,-4.45,0
CC(c1ccc2c(c1)nc(o2)c3ccc(cc3)Cl)C(=O)O,Drugs,301.724,35.695,3,0,3,4,3,3.82,4.22,-3.98,0
CCc1cc(c2ccccc2n1)OCc3ccc(cc3)c4ccccc4c5[nH]nnn5,Drugs,407.467,51.472,5,1,5,6,6,6.03,4.99,-5.07,1
CCc1cc(c-2cc(cccc12)C(C)C)S(=O)(=O)O,Drugs,278.368,34.359,2,0,3,3,3,2.98,1.49,-4.24,0
CCc1cccc2c1[nH]c3c2CCOC3(CC)CC(=O)O,Drugs,287.354,45.143,3,1,3,4,4,3.43,3.39,-3.85,0
CC(c1ccccc1)(c2ccc(cc2)Cl)OCCC3CCCN3C,Drugs,343.89,46.905,3,0,2,2,7,5.45,5.32,-5.95,1
CC(c1cccc(c1)Oc2ccccc2)C(=O)O,Drugs,242.27,28.02,2,0,2,3,4,3.82,3.87,-3.45,0
CCC1(CCCCN(C1)C)c2cccc(c2)O,Drugs,233.349,38.019,2,1,2,2,5,3.71,3.75,-2.81,0
CCC1C(C(C(C(=NOCOCCOC)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O,Drugs,837.047,101.021,3,5,17,17,31,2.29,2.94,-3.65,2
CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)O)(C)O,Drugs,747.953,91.331,3,4,14,14,26,2.37,3.21,-3.53,2
CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O,Drugs,748.985,97.629,3,5,14,14,28,2.64,2.99,-3.15,2
CCC1(CCC(=O)NC1=O)c2ccc(cc2)N,Drugs,232.278,32.358,2,1,2,4,2,0.77,1.49,-2.81,0
CC(c1ccc(s1)C(=O)c2ccccc2)C(=O)O,Drugs,260.309,29.796,2,0,3,3,4,2.54,3.21,-3.91,0
CCC1(CC(=O)NC1=O)C,Drugs,141.168,19.207,1,0,2,3,1,0.39,0.1,-0.2,0
CCC1(CC(=O)NC(=O)C1)C,Drugs,155.194,20.207,1,0,2,3,1,0.95,0.44,-0.8,0
C=CC1=C(N2C(C(C2=O)NC(=O)C(=NOCC(=O)O)c3csc(n3)N)SC1)C(=O)O,Drugs,453.452,47.127,3,1,9,12,9,0.25,0.27,-3.63,1
CCC1(C(=O)C(CNC1=O)C)CC,Drugs,183.248,25.207,1,0,2,3,2,1.78,0.94,-1.2,0
CCC1(C(=O)NCNC1=O)c2ccccc2,Drugs,218.252,29.215,2,0,2,4,2,0.88,0.62,-2.32,0
CCC1(C(=O)NC(=O)NC1=O)CCC(C)C,Drugs,226.272,28.885,1,0,3,5,4,2.11,1.85,-2.4,0
CCC1(C(=O)N(C(=O)O1)C)C,Drugs,157.167,14.861,1,0,3,4,1,0.41,0.29,-0.08,0
CC(C1=NCCN1)Oc2c(cccc2Cl)Cl,Drugs,259.131,29.115,2,0,3,3,3,3.46,3.32,-3.21,0
CCCc1c2c(cc3c1oc(cc3=O)C(=O)O)c(=O)cc(n2CC)C(=O)O,Drugs,371.341,49.624,3,0,6,8,5,1.5,2.2,-3.89,0
CCCc1c2c(c(=O)[nH]c(n2)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC4)C)n(n1)C,Drugs,474.578,51.139,4,1,8,10,9,1.98,1.8,-3.02,0
CC#CC1(CCC2C1(CCC3C2CC(C4=CC(=O)CCC34C)C)C)O,Drugs,340.499,67.385,4,1,2,2,1,4.34,4.78,-5.29,0
CC#CC1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)c5ccc(cc5)N(C)C)C)O,Drugs,429.594,75.25,5,1,2,3,3,4.65,5.33,-5.1,0
CC(CC1CCCCC1)NC,Drugs,155.28,24.863,1,1,1,1,5,2.97,3.37,-3.23,0
CC(Cc1ccccc1)NCCC(c2ccccc2)c3ccccc3,Drugs,329.478,43.869,3,1,1,1,8,5.8,5.9,-6.95,1
CC(Cc1ccc(cc1)O)NCC(c2cc(cc(c2)O)O)O,Drugs,303.353,41.805,2,5,5,5,6,0.98,1.45,-3.25,0
CC(C(c1ccc(cc1)O)O)NCCc2ccc(cc2)O,Drugs,287.354,38.508,2,4,4,4,6,1.65,1.8,-3.21,0
CC(C)(c1cccnc1)C(=O)c2cccnc2,Drugs,226.274,32.924,2,0,3,3,3,1.46,2.09,-2.74,0
CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl,Drugs,424.984,53.915,2,3,6,7,15,2.57,1.76,-2.14,0
CCCC1C(=O)N2c3cc(ccc3N=C(N2C1=O)N(C)C)C,Drugs,300.356,43.126,3,0,3,6,3,1.78,1.47,-2.66,0
CCCc1nc2c(ccnc2n1Cc3ccc(cc3)OC(c4ccccc4Cl)C(=O)O)C,Drugs,449.929,44.22,4,0,5,6,8,5.24,5.3,-5.47,1
CCCCC1c2c(ccc3c2C(=CC(N3)(C)C)C)-c4cc(ccc4O1)F,Drugs,351.457,59.503,4,1,1,2,3,7.64,6.4,-6.06,1
CCCCc1c(c2ccccc2o1)C(=O)c3cc(c(c(c3)I)OCCN(CC)CC)I,Drugs,645.312,52.28,3,0,3,4,11,8.95,6.5,-5.14,2
CC(C)(C)c1ccc(cc1)C(CCCN2CCC(CC2)C(c3ccccc3)(c4ccccc4)O)O,Drugs,471.673,68.82,4,2,3,3,11,6.07,6.16,-6.04,1
CC(CCc1ccccc1)NCC(c2ccc(c(c2)C(=O)N)O)O,Drugs,328.406,45.889,2,3,4,5,8,2.5,1.73,-4.71,0
CC(CCc1ccc(cc1)O)NCCc2ccc(c(c2)O)O,Drugs,301.38,39.758,2,4,4,4,7,2.43,2.97,-4.37,0
CCC(C(c1ccc(c(c1)O)O)O)NC(C)C,Drugs,239.311,32.506,1,4,4,4,5,0.99,1.09,-1.88,0
CC(C)(C)C1CCN2CC3c4ccccc4CCc5c3c(ccc5)C2C1,Drugs,345.52,68.724,5,0,1,1,1,7.03,6.59,-6.47,1
CC(C)CC1CN2CCc3cc(c(cc3C2CC1=O)OC)OC,Drugs,317.423,43.488,3,0,4,4,4,3.46,3.23,-2.94,0
CCCCC1=C(N2CCCN=C2c3c1cccc3)c4ccc(cc4)CCc5ccccc5,Drugs,420.589,63.161,5,0,2,2,7,9.02,7.69,-6.43,1
CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5Cc6c7c(cccc7[nH]c6Br)C5=C4)C)O,Drugs,654.595,102.004,7,2,6,10,7,6.58,3.19,-3.9,2
CCCCC1(C(=O)NC(=O)NC1=O)CC,Drugs,212.246,26.885,1,0,3,5,4,1.71,1.65,-2.22,0
CCCCC1C(=O)N(N(C1=O)c2ccc(cc2)O)c3ccccc3,Drugs,324.374,49.127,3,1,3,5,5,2.72,2.79,-3.09,0
CCCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)CO)Cl,Drugs,422.911,37.907,4,2,5,7,8,3.85,3.81,-4.97,0
CCCC(Cc1ccccc1)N2CCCC2,Drugs,217.35,32.722,2,0,1,1,6,4.29,4.39,-3.95,0
CCCCCc1ccc(cc1O)C,Drugs,178.271,22.299,1,1,1,1,4,4.54,4.33,-3.42,0
CCCC(C)C1(C(=O)NC(=O)NC1=O)CC,Drugs,226.272,29.885,1,0,3,5,4,2.11,2.17,-2.42,0
CCCC(C)C1(C(=O)NC(=O)NC1=O)CC=C,Drugs,238.283,29.885,1,0,3,5,5,2.16,2.2,-2.29,0
CCCC(C)C1(C(=O)NC(=S)NC1=O)CC,Drugs,242.339,29.636,1,0,2,4,4,2.98,3.05,-3.77,0
CC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3Cc6c5c(c(cc6)O)O4)CC7CC7)OC)O,Drugs,467.64,83.91,7,2,5,5,5,3.99,4.53,-4.45,0
CCC#CC(C)C1(C(=O)NC(=O)N(C1=O)C)CC=C,Drugs,262.304,30.408,1,0,3,5,3,1.81,2.43,-3.7,0
CCCCCC(=C[As](=O)(O)O)Cl,Drugs,256.559,17.628,0,0,4,3,5,1.49,1.85,-2.27,0
CCCCCCC(C)(C)c1cc(c2c(c1)OC(C3C2CC(=O)CC3)(C)C)O,Drugs,372.541,56.018,3,1,3,3,6,6.72,7.51,-5.86,1
CCCCC(C)(CC=CC1C(CC(=O)C1CCCCCCC(=O)OC)O)O,Drugs,382.534,49.235,1,2,5,5,14,3.07,3.87,-4.39,0
CCCCCCCCC(=C(CCCCCCCCCCCC(=O)O)[As]=O)Cl,Drugs,462.926,49.753,0,0,4,3,20,8.24,7.41,-6.59,1
CCCCCCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C,Drugs,456.7,78.141,4,0,3,3,12,9.12,6.79,-6.83,1
CCCCCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C,Drugs,428.647,74.141,4,0,3,3,11,8.07,6.05,-6.43,1
CC(C)(C)C#CC=CCN(C)Cc1cccc2c1cccc2,Drugs,291.43,42.056,2,0,1,1,4,5.96,5.51,-5.58,1
CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC,Drugs,454.602,45.347,2,0,6,6,13,4.47,5.23,-5.03,0
C(CCCCCCNC(=N)N)CCCCCNC(=N)N,Drugs,284.444,29.18,0,2,6,6,15,1.59,1.66,-3.53,0
CCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C,Drugs,400.594,70.141,4,0,3,3,8,7,5.16,-5.91,1
CC(C(C)(C)C)NC(=NC#N)Nc1ccncc1,Drugs,245.324,31.508,1,0,4,5,5,1.91,2.46,-3.29,0
CCC(C)(C#C)O,Drugs,98.143,12.713,0,1,1,1,1,1.07,0.42,-2.18,0
CCCC(C)(COC(=O)N)COC(=O)NC(C)C,Drugs,260.33,22.807,0,0,4,6,10,2.34,1.76,-2.51,0
CCC(CC)(C(=O)NC(=O)N)Br,Drugs,237.094,13.771,0,0,2,4,5,1.62,1.58,-2.38,0
CC(C)CCC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C,Drugs,386.567,68.141,4,0,3,3,6,6.34,4.36,-5.62,1
CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C,Drugs,418.566,63.985,3,1,5,5,10,4.48,4.51,-4.56,0
C=CC(CCC(=O)O)N,Drugs,129.157,16.725,0,1,3,3,4,-2.22,-2.55,-0.11,0
CC(C)(C(Cl)(Cl)Cl)O,Drugs,177.456,14.552,0,1,1,1,1,2.25,2.31,-2.03,0
CC(CCCNC1=C(CCO1)C(=O)C)Nc2cc(cc3c2nccc3)OC,Drugs,369.457,49.679,3,1,5,6,9,3.8,3.6,-4.31,0
CC(C)C(C(=O)NO)N(Cc1cccnc1)S(=O)(=O)c2ccc(cc2)OC,Drugs,393.458,38.267,2,1,7,8,9,1.59,1.01,-3.88,0
CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)O,Drugs,424.528,69.329,2,3,7,7,11,2.05,2.24,-3.24,0
CCCC(C(=O)OCC)NC(C)C(=O)N1C2CCCCC2CC1C(=O)O,Drugs,368.468,55.443,2,1,6,7,11,1.21,0.62,-2.49,0
CC(C)(C(C(=O)O)N)S,Drugs,149.212,18.335,0,1,3,3,2,-1.73,-1.7,-1.5,0
CCCC[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)c4ccccc4)C,Drugs,360.467,55.892,4,1,4,5,8,-0.89,0.79,-5.32,0
CCCCN1CCCCC1C(=O)Nc2c(cccc2C)C,Drugs,288.428,34.4,2,0,2,3,8,3.69,3.31,-3.49,0
CCC(C)n1c(=O)n(cn1)c2ccc(cc2)N3CCN(CC3)c4ccc(cc4)OCC5COC(O5)(Cn6cncn6)c7ccc(cc7Cl)Cl,Drugs,705.633,74.826,7,0,7,12,18,5.99,5.49,-4.86,3
CCCCNc1cc(cc(c1Oc2ccccc2)S(=O)(=O)N)C(=O)O,Drugs,364.417,37.286,2,1,5,7,8,3.37,3.22,-4.14,0
CC(C)(C)NCC(c1cc(cc(c1)OC(=O)N(C)C)OC(=O)N(C)C)O,Drugs,367.44,28.79,1,2,6,8,10,0.56,2.06,-2.89,0
CC(C)(C)NCC(c1ccc(c(n1)CO)O)O,Drugs,240.299,30.88,1,4,5,5,5,-0.03,0.38,-1.59,0
CCCCN(CCCC)CCC(c1cc2c(cc(cc2Cl)Cl)c3c1ccc(c3)C(F)(F)F)O,Drugs,500.423,66.878,3,1,2,2,11,9.31,7.34,-6.67,2
CCCCN(CCCC)CCCOC(=O)c1ccc(cc1)N,Drugs,306.443,36.34,1,1,3,4,12,5.01,4.46,-3.84,1
CC(C)(C)NCC(COc1cccc2c1CCCC2=O)O,Drugs,291.385,42.631,2,2,4,4,6,2.26,2.06,-3.07,0
CC(C)(C)NCC(COc1cccc2c1CC(C(C2)O)O)O,Drugs,309.401,48.053,2,4,5,5,6,0.38,1.23,-2.13,0
CC(C)(C)NCC(COc1cccc2c1CCC(=O)N2)O,Drugs,292.373,42.637,2,2,4,5,6,1.29,1.03,-2.84,0
CC(C)(C)NCC(COc1ccccc1C2CCCC2)O,Drugs,291.428,41.959,2,2,3,3,8,3.64,3.85,-4.12,0
CC(C)(C)NCC(COc1c(nsn1)N2CCOCC2)O,Drugs,316.421,37.626,2,2,6,7,9,1.21,1.44,-3.06,0
CC(C)(C)NC(=O)C1CN(CCN1CC(CC(Cc2ccccc2)C(=O)NC3c4ccccc4CC3O)O)Cc5cccnc5,Drugs,613.79,85.234,5,2,7,9,18,3.68,3.25,-4.14,1
CC(C)C(=O)Nc1ccc(cc1)c2c(c3c(=O)c(cn(c3s2)Cc4c(cccc4F)F)C(=O)OC(C)C)CN(C)Cc5ccccc5,Drugs,657.77,62.757,5,0,5,7,13,7,6.12,-6.51,2
CC(C)C(=O)Nc1ccc(c(c1)C(F)(F)F)N(=O)=O,Drugs,276.212,27.749,1,0,3,5,5,3.33,2.55,-4.69,0
CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O,Drugs,336.426,37.309,1,2,5,6,11,1.71,1.43,-3.28,0
CCCC(=O)NCC(=O)N(C)c1ccc(c(c1Cl)COc2cccn3c2nc(c3Br)C)Cl,Drugs,542.253,43.382,3,0,4,7,10,4.9,5.1,-5.59,1
CCC(CO)NC(=O)C1CN(C2Cc3cn(c4c3c(ccc4)C2=C1)C)C,Drugs,353.458,62.929,4,1,3,5,5,2.22,2.2,-3.2,0
CCC(CO)NC(=O)C1CN(C2Cc3c[nH]c4c3c(ccc4)C2=C1)C,Drugs,339.432,61.929,4,2,3,5,5,1.76,1.74,-3.23,0
CCC(C(=O)N)N1CCCC1=O,Drugs,170.209,22.07,1,0,2,4,3,-0.34,-0.64,0.23,0
CC(CC(=O)O)COc1ccc(cc1)N2CCN(CC2)c3ccncc3,Drugs,355.431,49.12,3,0,4,6,9,3.04,2.49,-3.11,0
CC(C)(C(=O)O)ON=C(c1csc(n1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[n+]4ccccc4)C(=O)O,Drugs,547.586,59.753,4,1,9,13,10,-3.75,-1.13,-5.11,2
CC(C)[N+]1(C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3)C,Drugs,332.457,54.095,3,1,3,4,6,-2.19,0.91,-5.49,0
CC(CN1c2ccccc2CCc3c1cccc3)CN(C)C,Drugs,294.434,45.73,3,0,1,2,4,5.44,4.78,-4.07,1
CC(CN1c2ccccc2Sc3c1cc(cc3)OC)CN(C)C,Drugs,328.473,37.012,3,0,2,3,5,4.83,4.97,-4.79,0
C=CCN1CCC23c4c5ccc(c4OC2C(C=CC3C1C5)O)O,Drugs,311.375,59.113,5,2,4,4,2,1.18,1.55,-2.36,0
C=CCN1CCC23c4c5ccc(c4OC2C(=O)CCC3(C1C5)O)O,Drugs,327.374,58.785,5,2,5,5,2,0.16,1.47,-1.77,0
C=CCN1CCC23CCCCC2C1Cc4c3cc(cc4)O,Drugs,283.408,55.019,4,1,2,2,3,4.13,3.91,-4.03,0
CCCN1CC(CC2C1Cc3cccc(c3C2)O)NS(=O)(=O)N(CC)CC,Drugs,395.56,58.999,3,1,6,6,7,3.72,2.56,-3.41,0
CCCN1CC(CC2C1Cc3c[nH]c4c3c2ccc4)CSC,Drugs,314.489,53.332,4,1,1,2,4,4.4,4.19,-5.73,0
CC(CN1CCOCC1)C(c2ccccc2)(c3ccccc3)C(=O)N4CCCC4,Drugs,392.534,52.913,4,0,3,4,14,4.07,4.18,-4.35,0
CC(C)Nc1c(nc(c(n1)N)C(=O)NC(=N)NS(=O)(=O)c2cc(ccc2OC)C(=O)NCc3cccc(c3)CN)Cl,Drugs,604.082,55.754,3,4,10,14,14,1.72,1.97,-4.78,2
CC(C)NCC1CCc2cc(c(cc2N1)[N+](=O)[O-])CO,Drugs,279.335,42.625,2,3,4,6,5,1.81,1.66,-3.34,0
CC(C)NCC1CCc2cc(c(cc2N1)N(=O)=O)CO,Drugs,279.335,41.982,2,3,4,6,5,2.26,1.66,-3.34,0
CC(C)NCC(c1ccc(c(c1)NS(=O)(=O)C)O)O,Drugs,288.364,31.844,1,3,5,6,6,-0.44,0.35,-2.33,0
CC(C)[N+](C)(CCC(c1ccccc1)(c2ccccc2)C(=O)N)C(C)C,Drugs,353.521,49.259,2,0,1,3,8,-0.2,2.27,-6.97,0
CC(C)NCC(COc1cccc2c1cccc2)O,Drugs,259.343,39.627,2,2,3,3,6,2.75,3.04,-3.54,0
CC(C)NCC(COc1cccc2c1cc[nH]2)O,Drugs,248.321,38.584,2,3,3,4,6,1.67,2.13,-2.47,0
CC(C)NCC(COc1ccc(cc1)CCC(=O)OC)O,Drugs,295.374,31.428,1,2,5,5,10,1.72,2.02,-3.31,0
CC(C)NCC(COc1ccc(cc1)CCOCC2CC2)O,Drugs,307.428,39.756,2,2,4,4,11,2.32,2.98,-4.01,0
CC(C)NCC(COc1ccc(cc1)CCOC)O,Drugs,267.364,29.756,1,2,4,4,9,1.49,1.78,-2.84,0
CC(C)NCC(COc1ccc(cc1)CC(=O)N)O,Drugs,266.336,31.637,1,2,4,5,8,-0.11,0.57,-2.81,0
CCCNCC(COc1ccccc1C(=O)CCc2ccccc2)O,Drugs,341.444,43.633,2,2,4,4,11,3.64,3.11,-4.66,0
CC(C)NCC(COc1ccc(cc1)COCCOC(C)C)O,Drugs,325.443,34.553,1,2,5,5,12,1.83,2.29,-3.69,0
CC(C)NCC(COc1ccccc1OCC=C)O,Drugs,265.348,30.006,1,2,4,4,9,2.09,2.5,-2.6,0
CC(C[N+](C)(C)C)OC(=O)C,Drugs,160.234,15.046,0,0,2,3,4,-3.16,-2.66,-3.46,0
CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc3c1cccc3)C(C)C,Drugs,368.489,49.347,3,0,2,4,7,1.49,2.77,-6.77,0
CC(C[N+](C)(C)C)OC(=O)N,Drugs,161.222,14.052,0,0,2,4,4,-4.01,-2.79,-2.81,0
CCCNC(C)C(=O)Nc1ccccc1C,Drugs,220.311,26.543,1,1,2,3,6,1.81,1.86,-2.82,0
CC(C)NC(=O)c1ccc(cc1)CNNC,Drugs,221.299,27.019,1,2,3,4,6,-0.08,0.53,-3.01,0
CCCNC(=O)NS(=O)(=O)c1ccc(cc1)Cl,Drugs,276.741,22.181,1,0,3,5,6,2.35,2.15,-3.25,0
CC(COc1ccccc1)NC(C)C(c2ccc(cc2)O)O,Drugs,301.38,40.258,2,3,4,4,7,2.61,2.52,-3.77,0
CC(COc1ccccc1)N(CCCl)Cc2ccccc2,Drugs,303.826,35.508,2,0,2,2,8,4.92,4.26,-4.48,0
CCC(=O)C1(CCN(CC1)C)c2cccc(c2)O,Drugs,247.333,33.691,2,1,3,3,5,1.17,2.01,-1.89,0
CCC(=O)C(CC(C)N1CCCCC1)(c2ccccc2)c3ccccc3,Drugs,349.509,52.396,3,0,2,2,9,5.3,5.28,-5.66,1
CCCOC(=O)Cc1ccc(c(c1)OC)OCC(=O)N(CC)CC,Drugs,337.411,26.957,1,0,5,6,12,2.78,2.8,-3.17,0
CC(C)OC(=O)OC(C)OC(=O)C1=C(CSC2N1C(=O)C2NC(=O)C(=NOC)c3csc(n3)N)COC,Drugs,557.599,38.721,3,1,11,14,14,0.8,1.71,-4.04,2
CC(C(=O)NC1C2N(C1=O)C(C(S2)(C)C)C(=O)O)Oc3ccccc3,Drugs,364.417,47.68,3,0,5,7,6,2.25,2.22,-3.01,0
CCC(=O)N(c1ccccc1)C2(CCN(CC2)CCn3c(=O)n(nn3)CC)COC,Drugs,416.517,45.478,3,0,6,9,12,2.13,2.2,-3.22,0
CCC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C,Drugs,344.488,62.141,4,0,3,3,4,4.88,3.69,-4.84,0
CCC(=O)OC1(CCN(CC1C)C)c2ccccc2,Drugs,261.359,35.191,2,0,3,3,6,2.89,3.24,-2.73,0
CCC(=O)OC(Cc1ccccc1)(c2ccccc2)C(C)CN(C)C,Drugs,339.471,41.193,2,0,3,3,9,5.21,4.06,-4.9,1
CCCSc1ccc2c(c1)nc([nH]2)NC(=O)OC,Drugs,265.333,18.098,2,1,3,5,6,3.46,3.23,-4.05,0
CC(CSC(=O)c1ccccc1)C(=O)N2CC(CC2C(=O)O)Sc3ccccc3,Drugs,429.554,50.382,3,0,4,5,10,4.68,3.65,-5.13,0
CCCS(=O)CCCN(CC)CC(COc1ccc(cc1)C#N)O,Drugs,352.493,42.674,1,1,5,5,12,2.21,2.01,-2.87,0
CCn1c2cc3c(cc2c(=O)c(n1)C(=O)O)OCO3,Drugs,262.218,32.116,3,0,6,7,2,1.74,1.25,-2.44,0
CCN1CCCC1CNC(=O)c2c(ccc(c2OC)Br)OC,Drugs,371.269,33.595,2,0,4,5,8,3.25,2.94,-3.49,0
CCN1CCCC1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N,Drugs,341.427,36.564,2,0,6,7,8,1.11,1.2,-2.81,0
CCN1CC(C(C1=O)(c2ccccc2)c3ccccc3)CCN4CCOCC4,Drugs,378.507,52.913,4,0,3,4,11,3.24,3.65,-4.03,0
CCN1CCCC(C1)OC(=O)C(c2ccccc2)c3ccccc3,Drugs,323.429,41.193,3,0,3,3,8,4.58,4.32,-4.47,0
CC[N+]1(CCCC(C1)OC(=O)C(c2ccccc2)(c3ccccc3)O)C,Drugs,354.463,49.097,3,1,3,4,8,0.69,-0.17,-6.05,0
CCn1cc(c(=O)c2c1cc(cc2)c3ccncc3)C(=O)O,Drugs,294.305,42.936,3,0,4,5,3,2.17,1.82,-3.49,0
CCn1cc(c(=O)c2c1nc(c(c2)F)N3CCNCC3)C(=O)O,Drugs,320.319,43.535,3,1,5,7,5,-1.6,-0.89,-2.48,0
CCN1CCN(C(=O)C1=O)C(=O)NC(c2ccccc2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O,Drugs,517.556,57.095,4,0,7,12,10,1.7,0.66,-3.64,2
CCNC1CC(C(C(C1OC2C(C(C(CO2)(C)O)NC)O)O)OC3C(CC=C(O3)CN)N)N,Drugs,475.58,63.573,3,8,12,12,19,-2.39,-1.42,-1.72,2
CCNC1=CC(=O)c2c(c(c3c(c2O)CC4(O3)CC(c5cc6cc(oc(=O)c6c(c5O4)O)C(=O)OC)O)O)C1=O,Drugs,551.455,72.557,6,4,12,13,4,2.53,2.38,-3.75,2
CCN(Cc1cc(ccc1OCc2ccccc2)Br)c3ccc(nn3)C(=O)O,Drugs,442.306,44.965,3,0,5,6,8,5.68,4.46,-4.66,1
CC[N+](C)(C)c1cccc(c1)O,Drugs,166.24,21.019,1,1,1,2,2,-2.44,-1.55,-3.6,0
CCN(CCCc1ccccc1)CCCc2ccccc2,Drugs,281.435,37.724,2,0,1,1,9,5.5,5.72,-5.48,1
CCNC(C)Cc1cccc(c1)C(F)(F)F,Drugs,231.257,29.87,1,1,1,1,5,3.3,3.19,-4.04,0
CCN(CC)Cc1cc(ccc1O)Nc2ccnc3c2ccc(c3)Cl,Drugs,355.861,46.846,3,2,3,4,6,5.47,4.82,-4.6,1
CCN(CC)CCc1c(c2ccc(c(c2oc1=O)Cl)OCC(=O)OCC)C,Drugs,395.877,39.217,2,0,5,6,10,3.87,3.97,-3.82,0
CCN(C)C(C)C(c1ccccc1)O,Drugs,193.285,26.769,1,1,2,2,4,2.01,2.07,-1.3,0
CC[N+](C)(C)C(C)CC(c1ccccc1)c2ccccc2,Drugs,282.443,35.581,2,0,0,1,6,-0.5,0.15,-7.68,0
CCN(CC)CCCC(C)Nc1c2ccc(cc2nc3c1cc(cc3)OC)Cl,Drugs,399.957,57.119,3,1,3,4,9,6.72,6.13,-5.23,1
CC[N+](CC)(CC)CCOc1cccc(c1OCC[N+](CC)(CC)CC)OCC[N+](CC)(CC)CC,Drugs,510.816,61.874,1,0,3,6,21,-5.4,2.01,-8.96,1
CCN(CCCC(C)Nc1ccnc2c1ccc(c2)Cl)CCO,Drugs,335.871,52.451,2,2,3,4,9,4.12,3.87,-4.12,0
CCN(CC)CCN1c2ccc(cc2C(=NCC1=O)c3ccccc3F)Cl,Drugs,387.878,50.524,3,0,3,4,6,4.22,3.81,-4.6,0
CCN(CC)CCNc1ccc(c2c1c(=O)c3ccccc3s2)CO,Drugs,356.483,49.476,3,2,3,4,7,3.66,3.87,-4.33,0
CCN(CC)CCOc1ccc(cc1)C(=C(c2ccccc2)Cl)c3ccccc3,Drugs,405.959,50.51,3,0,2,2,9,7.15,6.63,-6.03,1
CCN(CC)CCOc1ccc(cc1)Nc2ncc3cc(c(=O)n(c3n2)C)c4c(cccc4Cl)Cl,Drugs,512.43,53.718,4,1,5,7,9,6.22,5.58,-4.61,2
CCN(CC)CCOC(=O)C1(CCCC1)c2ccccc2,Drugs,289.413,38.191,2,0,3,3,9,4.64,4.31,-3.81,0
CCN(CCCCOC(=O)c1ccc(c(c1)OC)OC)C(C)Cc2ccc(cc2)OC,Drugs,429.549,39.334,2,0,6,6,14,5.23,4.86,-5.2,1
CC[N+](C)(C)CCOC(=O)C(c1ccccc1)(c2ccccc2)O,Drugs,328.425,41.097,2,1,3,4,8,-0.73,-1.08,-5.56,0
CCN(CC)CCOC(=O)C(Cc1cccc2c1cccc2)CC3CCCO3,Drugs,383.524,53.656,3,0,4,4,12,5.44,4.73,-5.78,1
CCN(CC)CC(=O)Oc1ccccc1OC,Drugs,237.295,22.488,1,0,4,4,7,2.22,2.21,-1.72,0
CCN(CC)C(=O)c1ccc(c(c1)OC)O,Drugs,223.268,22.738,1,1,3,4,5,1.36,1.81,-1.26,0
CCN(CC)C(=O)C1CN(C2Cc3c[nH]c4c3c(ccc4)C2=C1)C,Drugs,323.432,56.739,4,1,2,4,4,2.69,3.3,-3.08,0
CCN(CC)C(=O)COc1cc2c(c3c1c4c(c(c3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C(C(C=CC=C(C(=O)N2)C)C)O)C)O)C)OC(=O)C)C)OC)C)O,Drugs,810.926,95.507,4,4,13,15,12,4.76,4.38,-4.88,2
CCN(CC)C(=O)N1CCN(CC1)C,Drugs,199.293,21.975,1,0,2,4,6,1.62,0.9,0.08,0
CCN(CC)C(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)(C)C)O,Drugs,379.494,39.172,1,2,5,7,12,1.86,2.14,-3.35,0
CCN(CC)C(=O)NC1CN(C2Cc3c[nH]c4c3c(ccc4)C2=C1)C,Drugs,338.447,55.745,4,1,2,5,5,2.67,2.38,-3.38,0
CCOC1C(C2CCC(C3C24C(O1)OC(CC3)(OO4)C)C)C,Drugs,312.401,58.235,4,0,5,5,4,3.44,3.52,-3.04,0
CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)C5CC5C34C)Cl)C)OC(=O)C,Drugs,416.937,72.55,5,0,4,4,3,3.96,3.81,-5.43,0
CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C,Drugs,300.435,59.344,4,0,2,2,2,3.45,3.36,-4.38,0
CC(=O)C1CCC2C1(CCC3C2C=CC4=CC(=O)CCC34C)C,Drugs,312.446,60.344,4,0,2,2,1,3.54,3.35,-4.81,0
CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)CCC34C)Cl)C)OC(=O)C,Drugs,404.927,64.55,4,0,4,4,3,3.98,3.58,-5.41,0
CCOc1ccc(cc1OCC)Cc2c3cc(c(cc3ccn2)OCC)OCC,Drugs,395.491,39.484,3,0,5,5,10,5.9,5.76,-5.68,1
CC(=O)CCc1ccc2cc(ccc2c1)OC,Drugs,228.286,28.389,2,0,2,2,4,2.98,3.41,-5.07,0
CC(=O)CC(c1ccc(cc1)N(=O)=O)c2c(c3ccccc3oc2=O)O,Drugs,353.326,40.632,3,1,5,7,5,2.64,2.54,-4.53,0
CCOC(Cc1ccc(cc1)OCCc2ccc(cc2)NC(=O)OC(C)(C)C)C(=O)O,Drugs,429.506,41.042,2,0,6,7,13,4.59,4.32,-5.48,0
CC(=O)CCCCn1c(=O)c2c(ncn2C)n(c1=O)C,Drugs,278.307,25.718,2,0,4,7,5,0.12,0.08,-1.73,0
CCOC(=O)c1c2n(cn1)-c3ccc(cc3C(=O)N(C2)C)F,Drugs,303.288,36.654,3,0,4,6,3,1.29,1.52,-2.46,0
CCOC(=O)C1(CCN(CC1)CCC(c2ccccc2)O)c3ccccc3,Drugs,367.481,47.24,3,1,4,4,10,3.5,3.66,-4.01,0
CCOC(=O)C1(CCN(CC1)CCC(C#N)(c2ccccc2)c3ccccc3)c4ccccc4,Drugs,452.587,61.63,4,0,4,4,11,5.33,5.71,-5.5,1
CCOC(=O)C1=C(NC(=C(C1c2cccc(c2Cl)Cl)C(=O)OC)C)C,Drugs,384.253,38.571,2,0,5,5,6,5.3,4.22,-4.74,1
CCOC(=O)C1=C(NC(=C(C1c2ccccc2Cl)C(=O)OC)C)COCCN,Drugs,408.876,41.99,2,1,7,7,10,3.43,2.22,-4.73,0
CCOC(=O)c1cncn1C(C)c2ccccc2,Drugs,244.289,20.816,2,0,3,4,5,2.42,2.66,-2.7,0
CCOC(=O)C(c1c(c2ccccc2oc1=O)O)c3c(c4ccccc4oc3=O)O,Drugs,408.358,44.257,4,2,6,8,5,3.15,2.18,-3.79,0
CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N2C3CCCC3CC2C(=O)O,Drugs,416.511,61.445,3,1,6,7,11,1.54,0.83,-4.03,0
CCOC(=O)CC(C#C)NC(=O)CCC(=O)Nc1ccc(cc1)C(=N)N,Drugs,358.392,33.934,1,1,6,8,12,0.91,0.28,-4.17,0
CCOC(=O)CNC(C1CCCCC1)C(=O)N2CCC2C(=O)NCc3ccc(cc3)C(=N)NO,Drugs,473.565,58.785,3,3,8,10,16,1.77,1.04,-3.59,0
CC(OC(=O)C)OC(=O)C1=C(CSC2N1C(=O)C2NC(=O)C(=NOC)c3ccco3)COC(=O)N,Drugs,510.476,45.808,3,0,10,14,13,0.65,0.54,-3.54,2
CCOC(=O)N1CCC(=C2c3ccc(cc3CCc4c2nccc4)Cl)CC1,Drugs,382.883,52.201,4,0,3,4,4,5.05,4.82,-4.4,1
CCOC(=O)Oc1c(cc(cc1OC)C(=O)OC2CC3CN4CCc5c6ccc(cc6[nH]c5C4CC3C(C2OC)C(=O)OC)OC)OC,Drugs,666.715,70.991,6,1,12,13,13,3.6,4.4,-4.88,2
CCOC(=O)OC(C)OC(=O)C1C(SC2N1C(=O)C2NC(=O)C(c3ccccc3)N)(C)C,Drugs,465.521,45.155,3,1,8,10,11,2.06,1.18,-3.58,0
CC(=O)Nc1ccc(cc1)OC(=O)c2ccccc2OC(=O)C,Drugs,313.305,28.12,2,0,5,6,7,2.05,2.6,-4.34,0
CC(=O)NCC1CN(C(=O)O1)c2ccc(c(c2)F)N3CCOCC3,Drugs,337.346,38.975,3,0,4,7,10,0.17,0.61,-2.35,0
CC(=O)NCCCOc1ccc(cc1)C(=O)N2CCC(CC2)N3c4ccccc4CCC3=O,Drugs,449.542,58.513,4,0,4,7,12,1.39,2.73,-4.14,0
CC(=O)OC1CC2CCC3C(C2(CC1N4CCCCC4)C)CCC5(C3CC(C5OC(=O)C)[N+]6(CCCCC6)C)C,Drugs,557.827,91.235,6,0,5,6,21,4.33,2.07,-7.52,1
CC(=O)OC1CC2CCC3C(C2(CC1[N+]4(CCCCC4)C)C)CCC5(C3CC(C5OC(=O)C)[N+]6(CCCCC6)C)C,Drugs,572.862,91.092,6,0,4,6,21,1.21,1.04,-8.34,1
CC(=O)OC1(CCC2C1(CCC3C2CC=C4C3CCC(=C4)OC5CCCC5)C)C#C,Drugs,408.573,67.932,5,0,3,3,9,6.23,5.67,-5.39,1
CC(=O)OC1C(CC2C1(CCC3C2CCC4C3(CC(C(C4)O)N5CCOCC5)C)C)[N+]6(CCCC6)CC=C,Drugs,529.774,90.61,6,1,5,6,20,2.43,2.71,-7.29,1
CC(=O)Oc1ccc2c3c1OC4C35CCN(C(C2)C5C=CC4OC(=O)C)C,Drugs,369.411,58.957,5,0,6,6,4,1.48,2.29,-3.14,0
CC(=O)OC1CCC2C3CCC4(C(C3CCC2=C1)CCC4(C#C)OC(=O)C)C,Drugs,384.508,59.604,4,0,4,4,6,5.13,3.99,-5,1
CC(=O)Oc1ccc(cc1)C2(c3ccccc3NC2=O)c4ccc(cc4)OC(=O)C,Drugs,401.411,50.122,4,0,5,6,6,2.52,4.19,-5.91,0
CC(=O)Oc1ccc(cc1)C(c2ccc(cc2)OC(=O)C)c3ccccn3,Drugs,361.391,33.068,3,0,5,5,7,2.85,4.71,-5.44,0
CC(=O)Oc1ccccc1C(=O)O,Drugs,180.157,18.44,1,0,4,4,3,1.02,1.43,-2.09,0
CC(=O)OC1C(Sc2ccccc2N(C1=O)CCN(C)C)c3ccc(cc3)OC,Drugs,414.519,42.385,3,0,5,6,7,3.65,3.09,-4.4,0
CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)Cc3cccs3)SC1)C(=O)O,Drugs,396.44,40.503,3,0,6,8,8,-0.28,0.63,-3.88,0
CC(=O)OCC(c1ccccc1)C(=O)OCCN2CCCCC2,Drugs,319.395,33.66,2,0,5,5,11,3.33,2.73,-2.86,0
CC(=O)OCC(CCn1cnc2c1nc(nc2)N)COC(=O)C,Drugs,321.332,25.539,2,1,7,9,9,0.08,0.13,-2.4,0
CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O,Drugs,291.262,31.778,1,0,5,6,7,3.47,3.76,-4.36,0
CCS(=O)(=O)CCn1c(ncc1N(=O)=O)C,Drugs,247.273,18.27,1,0,5,7,5,-0.32,-0.41,-1.91,0
C#N,Drugs,27.0254,2.435,0,0,1,1,0,-0.25,-0.65,-0.92,0
CN1C2CCC1CC(C2)OC(c3ccccc3)c4ccccc4,Drugs,307.429,48.521,4,0,2,2,4,3.52,4.48,-5.4,0
CN1C2CCC1CC(C2)OC(=O)C(c3ccccc3)O,Drugs,275.343,47.238,3,1,4,4,4,1.43,1.87,-1.66,0
Cn1c2ccccc2c(n1)C(=O)NC3CC4CCCC(C3)N4C,Drugs,312.41,60.344,4,0,3,5,3,1.72,2.64,-2.87,0
CN1c2ccc(cc2C(=NCC1=O)c3ccccc3)Cl,Drugs,284.74,38.358,3,0,2,3,1,2.96,2.6,-4.37,0
CN1c2ccc(cc2C(=NCC1=O)c3ccccc3F)N(=O)=O,Drugs,313.283,42.484,3,0,4,6,2,1.78,2.2,-4.58,0
CN1c2ccc(cc2C(=NC(C1=O)O)c3ccccc3)Cl,Drugs,300.739,41.405,3,1,3,4,1,2.34,2.46,-3.74,0
CN1c2ccc(cc2C(=NC(C1=O)O)c3ccccc3Cl)Cl,Drugs,335.184,42.789,3,1,3,4,1,2.4,2.92,-4.31,0
CN1c2ccccc2C(=NNC(=S)N)C1=O,Drugs,234.279,27.163,2,0,4,5,2,1.16,1.4,-2.98,0
CN1c2ccc(cc2N(C(=O)CC1=O)c3ccccc3)Cl,Drugs,300.739,40.601,3,0,2,4,1,2.44,2.14,-3.28,0
Cn1c2c(c(=O)n(c1=O)C)n(cn2)CCCNCC(c3cc(cc(c3)O)O)O,Drugs,389.406,42.552,3,4,7,10,7,-0.47,-0.09,-2.14,0
CN1CCC23c4c5ccc(c4OC2C(CCC3C1C5)O)OC,Drugs,301.38,56.863,5,1,4,4,1,1.26,1.58,-2.11,0
CN1CCC23c4c5ccc(c4OC2C(C=CC3C1C5)O)OCCN6CCOCC6,Drugs,398.495,67.38,6,1,6,6,8,1.27,1.14,-2.88,0
CN1CCC23c4c5ccc(c4OC2C(=O)CCC3(C1C5)O)OC,Drugs,315.364,55.535,5,1,5,5,1,-0.04,1.04,-1.75,0
CN1CCC23CCCCC2C1Cc4c3cc(cc4)OC,Drugs,271.397,51.769,4,0,2,2,2,3.95,3.75,-4.51,0
CN1CCc2c(c3ccccc3n2Cc4ccccc4)C1,Drugs,276.376,41.349,4,0,1,2,2,4.01,3.7,-3.87,0
CN1CCc2cccc-3c2C1Cc4c3c(c(cc4)O)O,Drugs,267.322,50.318,4,2,3,3,0,2.49,2.51,-2.71,0
C[N+]1(CCc2cc(c(cc2C1Cc3cc(c(c(c3)OC)OC)OC)OC)OC)CCCOC(=O)CCC=CCCC(=O)OCCC[N+]4(CCc5cc(c(cc5C4Cc6cc(c(c(c6)OC)OC)OC)OC)OC)C,Drugs,1029.26,82.57,6,0,14,16,32,2.64,3.81,-7.52,2
C[N+]1(CCc2cc(c(c(c2C1Cc3cc(c(c(c3)OC)OC)OC)OC)OC)OC)CCCOC(=O)CCC(=O)OCCC[N+]4(CCc5cc(c(c(c5C4Cc6cc(c(c(c6)OC)OC)OC)OC)OC)OC)C,Drugs,1035.22,73.664,6,0,16,18,31,1.04,3.44,-7.12,2
CN1C(=C(c2ccccc2S1(=O)=O)O)C(=O)Nc3ccccn3,Drugs,331.348,40.327,3,0,6,7,3,1.89,2.22,-3.37,0
C[N+]1(CCCC1)CCCCC[N+]2(CCCC2)C,Drugs,240.428,29.154,2,0,0,2,12,-6.11,-2.26,-7.47,0
C[N+]1(CCCC1COC(=O)C(c2ccccc2)(c3ccccc3)O)C,Drugs,340.436,44.097,3,1,3,4,7,0.22,-0.88,-5.86,0
C[N+]1(CCC(C1)OC(=O)C(c2ccccc2)(C3CCCC3)O)C,Drugs,318.431,44.095,3,1,3,4,11,0.12,-1.2,-5.57,0
CN1CCC(=C2c3ccccc3CCc4c2ccs4)CC1,Drugs,295.443,46.125,4,0,1,1,1,4.7,4.7,-4.61,0
CN1CCCC(C1)CC2c3ccccc3Sc4c2cccc4,Drugs,309.469,46.959,4,0,1,1,4,5.84,5.51,-6.49,1
CN1CCCCC1CCN2c3ccccc3Sc4c2cc(cc4)SC,Drugs,370.577,43.575,4,0,1,2,6,6,5.93,-5.63,1
C[N+]1(CCCC(C1)OC(=O)C(c2ccccc2)(c3ccccc3)O)C,Drugs,340.436,44.097,3,1,3,4,7,0.16,-1.14,-5.78,0
C[n+]1cccc(c1)OC(=O)N(C)CCCCCCN(C)C(=O)Oc2ccc[n+](c2)C,Drugs,416.514,38.13,2,0,4,8,13,-7.11,-2.6,-6.03,0
CN1CCCN=C1C=Cc2cccc(c2)O,Drugs,216.279,28.454,2,1,3,3,2,2.72,2.26,-2.5,0
CN1CCN2c3ccccc3Cc4ccccc4C2C1,Drugs,264.365,48.587,4,0,1,2,0,3.76,3.72,-3.06,0
CN1CCN(CC1)C2=Nc3cc(ccc3Nc4c2cccc4)Cl,Drugs,326.823,50.555,4,1,2,4,3,3.71,3.8,-3.24,0
CN1CCN(CC1)C2=Nc3ccccc3Oc4c2cc(cc4)Cl,Drugs,327.808,46.703,4,0,2,4,3,3.98,3.19,-3.5,0
CN1CCN(CC1)C=C2C(=O)N3c4ccc(cc4C(=NCC3=N2)c5ccccc5Cl)N(=O)=O,Drugs,464.904,65.297,5,0,7,9,5,0.89,2.8,-3.74,0
CN1CCN(CC1)CCCN2c3ccccc3Sc4c2cc(cc4)C(F)(F)F,Drugs,407.497,49.69,4,0,2,3,7,4.69,4.88,-4.65,0
CN1CCN(CC1)CC(=O)N2c3ccccc3C(=O)Nc4c2nccc4,Drugs,351.403,48.424,4,0,5,7,5,-0.35,1.27,-2.71,0
CN1CCN(CC1)C(=O)OC2c3c(nccn3)C(=O)N2c4ccc(cn4)Cl,Drugs,388.808,49.704,4,0,7,9,7,1.25,0.66,-2.66,0
CN1CCN=C(c2c1ccc(c2)Cl)c3ccccc3,Drugs,270.756,39.686,3,0,1,2,1,4.12,4.08,-4.33,0
CN1C(Nc2cc(c(cc2S1(=O)=O)S(=O)(=O)N)Cl)CCl,Drugs,360.239,33.506,2,1,6,7,2,0.94,0.92,-2.64,0
CN1C(Nc2cc(c(cc2S1(=O)=O)S(=O)(=O)N)Cl)CSCC(F)(F)F,Drugs,439.885,38.759,2,1,6,7,5,1.83,2.12,-3.23,0
Cn1c(nc(=O)c(=O)[nH]1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)c4csc(n4)N)SC2)C(=O)O,Drugs,554.583,52.086,4,2,10,15,9,0.02,-0.01,-3.72,2
Cn1c(nnn1)SCC2=C(N3C(C(C3=O)(NC(=O)C(c4ccc(cc4)O)C(=O)O)OC)OC2)C(=O)O,Drugs,520.474,58.995,4,1,12,15,10,-0.82,0.15,-2.84,2
CN1C(=O)CC(C1=O)c2ccccc2,Drugs,189.211,25.066,2,0,2,3,1,0.94,0.61,-1.98,0
CN1C(=O)CC(NC1=O)C(=O)NC(Cc2c[nH]cn2)C(=O)N3CCCC3C(=O)N,Drugs,405.409,42.02,3,1,6,12,11,-1.42,-2.05,-2.15,1
CN1C(S(=O)(=O)CCC1=O)c2ccc(cc2)Cl,Drugs,273.737,26.639,2,0,3,4,1,1.58,0.84,-2.24,0
CNC1CCc2c(c3cc(ccc3[nH]2)C(=O)N)C1,Drugs,243.304,43.168,3,2,2,4,2,0.72,1.19,-3.3,0
CNC1CCC(c2c1cccc2)c3ccc(c(c3)Cl)Cl,Drugs,306.229,46.635,3,1,1,1,2,5.35,5.06,-6.32,1
CN(c1ccccc1I)c2nc3cc(ccc3c(=O)o2)Cl,Drugs,412.609,32.049,3,0,2,4,2,4.68,4.1,-5.48,0
CN(c1ccc(cc1)OC(=O)c2ccco2)C(=O)C(Cl)Cl,Drugs,328.147,25.342,2,0,3,5,6,3.09,3.4,-3.94,0
CN(c1cccc(n1)OC)C(=S)Oc2ccc3c(c2)CCCC3,Drugs,328.43,39.008,3,0,3,4,5,5.1,4.53,-4.99,1
CN(C)C1C2C(C3C(=C)c4cccc(c4C(=O)C3=C(C2(C(=O)C(=C1O)C(=O)N)O)O)O)O,Drugs,442.419,68.229,4,3,9,10,2,-0.8,-0.57,-2.59,0
CN(C)c1ccc(c2c1CC3CC4C(C(=C(C(=O)C4(C(=C3C2=O)O)O)C(=O)N)O)N(C)C)O,Drugs,457.476,68.045,4,2,8,10,3,0.21,-0.07,-2.16,0
CN(Cc1ccccc1)C(=O)C(Cc2ccc3ccccc3c2)NC(=O)C4CCCN4C(=O)Nc5ccccc5[N+](=O)[O-],Drugs,579.646,68.849,5,0,5,10,14,5.5,4.33,-6.13,2
CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O,Drugs,454.44,55.493,3,2,9,13,10,-0.53,-0.91,-3.42,1
CN(C)CC1CCCCC1(c2cccc(c2)OC)O,Drugs,263.375,33.816,2,1,3,3,6,3.1,2.7,-2.54,0
CNCCCC12CCC(c3c1cccc3)c4c2cccc4,Drugs,277.403,53.867,4,1,1,1,4,4.52,4.91,-6.24,0
CNCCC=C1c2ccccc2CCc3c1cccc3,Drugs,263.377,44.867,3,1,1,1,3,4.31,4.66,-5.48,0
CNCCCC1c2ccccc2C=Cc3c1cccc3,Drugs,263.377,43.867,3,1,1,1,4,4.86,4.66,-6.06,0
CNCCC(c1ccccc1)Oc2ccc(cc2)C(F)(F)F,Drugs,309.326,36.919,2,1,2,2,7,4.57,4.1,-5.26,0
CN(C)CCc1c[nH]c2c1cc(cc2)CS(=O)(=O)N3CCCC3,Drugs,335.465,40.696,3,1,4,5,7,1.79,2,-3.45,0
CN(C)CCC=C1c2ccccc2COc3c1cccc3,Drugs,279.376,39.771,3,0,2,2,3,4.09,4.25,-3.95,0
CN(C)CCC=C1c2ccccc2CSc3c1cccc3,Drugs,295.443,39.334,3,0,1,1,3,4.53,4.98,-5.71,0
CN(C)CCC(c1ccc(cc1)Br)c2ccccn2,Drugs,319.24,30.592,2,0,2,2,5,3.3,3.62,-4.36,0
CN(C)CCC(c1ccc(cc1)Cl)c2ccccn2,Drugs,274.788,30.732,2,0,2,2,5,3.15,3.74,-3.69,0
C[N+](C)(C)CCCCCC[N+](C)(C)C,Drugs,202.38,23.154,0,0,0,2,7,-9.09,-3.64,-7.09,0
CN(C)CCCn1c2ccccc2c3c1CCCCCC3,Drugs,284.439,46.347,3,0,1,2,5,5.66,5.07,-4.28,1
CN(C)CCCN1c2ccccc2CCc3c1cc(cc3)Cl,Drugs,314.852,44.114,3,0,1,2,4,5.92,5.33,-4.33,1
CN(C)CCCN1c2ccccc2Sc3c1cc(cc3)Cl,Drugs,318.865,36.349,3,0,1,2,4,5.3,5.26,-4.88,1
CN(C)CCCOc1c2ccccc2n(n1)Cc3ccccc3,Drugs,309.406,37.858,3,0,3,4,7,4.24,3.77,-3.79,0
CNCCCN1c2ccccc2CCc3c1cccc3,Drugs,266.381,42.873,3,1,1,2,4,4.47,4.07,-3.81,0
CN(CCCN1c2ccccc2CCc3c1cccc3)CC(=O)c4ccc(cc4)Cl,Drugs,418.958,59.788,4,0,2,3,7,7.29,5.79,-5.71,1
CN(C)CCN(Cc1ccccc1)c2ccccn2,Drugs,255.358,33.211,2,0,2,3,6,3.31,3.05,-1.96,0
CN(C)CCN(Cc1ccc(cc1)OC)c2ccccn2,Drugs,285.384,32.258,2,0,3,4,7,3.23,2.89,-2.56,0
CN(C)CCOC(=O)C(c1ccccc1)C2(CCCC2)O,Drugs,291.385,35.238,2,1,4,4,8,2.69,2.09,-2.28,0
CN(C)C(=N)NC(=N)N,Drugs,129.164,4.031,0,2,5,5,3,-1.63,-1.83,-1.97,0
CNC(=C[N+](=O)[O-])NCCSCc1ccc(o1)CN(C)C,Drugs,314.405,22.103,1,0,5,7,10,0.67,0.91,-3.59,0
CNC(=CN(=O)=O)NCCSCc1csc(n1)CN(C)C,Drugs,331.46,17.855,1,0,6,7,10,-0.16,0.7,-3.94,0
CNC(=NC)NCc1ccccc1,Drugs,177.246,17.306,1,0,3,3,4,1.5,1.41,-2.05,0
CN(C)S(=O)(=O)c1ccc2c(c1)N(c3ccccc3S2)CCCN4CCC(CC4)CCO,Drugs,475.669,53.986,4,1,5,6,10,4.2,3.93,-4.57,0
CNS(=O)(=O)Cc1ccc2c(c1)c(c[nH]2)CCN(C)C,Drugs,295.402,32.839,2,1,4,5,6,0.74,1.17,-3.37,0
COC1(C2CCC(=C(N2C1=O)C(=O)O)COC(=O)N)NC(=O)Cc3cccs3,Drugs,409.415,43.321,3,0,7,10,9,0.28,0.19,-3.63,0
COC1(C2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)Cc3cccs3,Drugs,427.454,39.306,3,0,7,10,9,-0.81,0.22,-3.33,0
COc1cc2c(cc1OCCCN3CCOCC3)c(ncn2)Nc4ccc(c(c4)Cl)F,Drugs,446.902,45.272,4,1,6,7,10,5.6,4.02,-4.24,1
COc1cc2c(cc1OC)nc(nc2N)N3CCN(CC3)C(=O)C4CCCO4,Drugs,387.433,38.975,4,1,6,9,12,2.18,1.08,-2.44,0
COc1cc2c(cc1OC)nc(nc2N)N3CCN(CC3)C(=O)C4COc5ccccc5O4,Drugs,451.475,47.274,5,1,7,10,10,3.53,1.96,-2.74,0
COc1ccc2c(c1)CCCN2,Drugs,163.216,24.055,2,1,1,2,1,2.29,2.23,-1.56,0
COc1ccc(cc1)CCN2CCC(CC2)Nc3nc4ccccc4n3Cc5ccc(cc5)F,Drugs,458.571,51.236,5,1,3,5,10,5.84,5.92,-5.58,1
COc1ccc(cc1CNC2CCCNC2c3ccccc3)OC(F)(F)F,Drugs,380.404,44.829,3,2,4,4,9,4.59,2.77,-5.39,0
COc1ccc(cc1)C(=O)C(=C(c2ccc3c(c2)OCO3)C(=O)O)Cc4cc(c(c(c4)OC)OC)OC,Drugs,506.501,43.929,4,0,9,9,10,4.24,4.07,-5.18,1
COc1cc(c(cc1C(=O)NC2CCN(CC2OC)CCCOc3ccc(cc3)F)Cl)N,Drugs,465.945,48.129,3,1,5,7,12,3.81,2.92,-4.56,0
COc1ccc(cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3)Cl,Drugs,494.004,46.765,3,0,5,8,13,4.24,3.78,-5.39,0
COc1cc(ccc1Nc2c3ccccc3nc4c2cccc4)NS(=O)(=O)C,Drugs,393.46,48.795,4,1,4,6,5,4.69,4.67,-5.11,0
COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N,Drugs,290.318,14.453,2,2,5,7,5,0.98,1.26,-2.65,0
COc1cc(ccc1O)S(=O)(=O)O,Drugs,204.201,16.035,1,1,5,5,2,-1.46,-0.93,-1.27,0
COc1cc(nc(n1)OC)NS(=O)(=O)c2ccc(cc2)N,Drugs,310.33,22.517,2,1,6,8,5,1.98,1.09,-3.04,0
COc1c(nccn1)NS(=O)(=O)c2ccc(cc2)N,Drugs,280.304,28.708,2,1,5,7,4,1.05,0.41,-2.84,0
COCCCCC(=NOCCN)c1ccc(cc1)C(F)(F)F,Drugs,318.335,38.078,1,1,4,4,10,3.32,2.89,-4.64,0
COCCOc1cnc(nc1)NS(=O)(=O)c2ccccc2,Drugs,309.342,25.118,2,0,6,7,7,1.41,1.27,-3.4,0
COC(=O)C(c1ccccc1)C2CCCCN2,Drugs,233.306,29.334,2,1,3,3,6,2.56,1.46,-3.11,0
COC(=O)C(c1ccccc1)NC(=O)c2cc(nc3c2cccc3)c4ccccc4,Drugs,396.438,52.302,4,0,4,5,7,5.26,4.29,-5.76,1
COC(=O)C(Cc1ccc(c(c1)O)O)N,Drugs,211.215,21.071,1,3,5,5,4,-0.29,-0.2,-1.99,0
CON=C(c1csc(n1)N)C(=O)NC2C3N(C2=O)C(=CCS3)C(=O)O,Drugs,383.405,38.408,3,1,7,10,6,0.34,0.4,-3.2,0
COP(=O)(C(C(Cl)(Cl)Cl)O)OC,Drugs,257.436,20.429,0,1,4,4,4,0.68,0.82,-1.56,0
CS(=O)(=O)Oc1ccc(cc1)CCOc2ccc(cc2)CC3C(=O)NC(=O)S3,Drugs,421.489,37.307,3,0,6,7,8,3.11,3.1,-4.92,0
c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)NC=N2,Actives,295.725,26.341,2,0,6,7,1,-0.29,0.01,-2.83,0
C1C2N(C1=O)C(C(=CCO)O2)C(=O)O,Actives,199.161,31.955,2,1,5,6,2,-1.07,-1.14,0.22,0
c1cc2c(cc1Cl)[nH]c(cc2=O)C(=O)O,Actives,223.612,31.694,2,1,3,4,1,0.91,1.81,-3,0
c1cc2c(cc1C(=O)N)c(c[nH]2)CCN,Actives,203.241,31.311,2,2,2,4,3,0.13,0.29,-2.15,0
c1cc2c(cc1O)c(c[nH]2)CCN,Actives,176.215,27.93,2,3,2,3,2,0.76,0.56,-1.85,0
c1ccc2c(c1)CCc3cccc4c3C2CN5C4CCCC5,Actives,289.414,62.724,5,0,1,1,0,5.19,5.14,-5.44,1
c1ccc2c(c1)CCc3cccc4c3C2CNC4=O,Actives,249.307,48.539,4,0,1,2,0,3.01,3.37,-4.65,0
c1ccc2c(c1)CCC(=O)N2C3CCN(CC3)C(=O)c4cccs4,Actives,340.44,44.332,4,0,2,4,6,1.53,2.57,-4.23,0
c1ccc2c(c1)c(c([nH]c2=O)O)C(=O)Nc3ccc(cc3)Cl,Actives,314.723,40.952,3,2,3,5,3,3.48,2.89,-4.34,0
c1ccc2c(c1)c(ncn2)Nc3cccc(c3)Cl,Actives,255.702,32.215,3,1,2,3,2,4.61,3.8,-4.26,0
c1ccc2c(c1)c(ns2)N3CCN(CC3)CCCCN4C(=O)CC5(CCCC5)CC4=O,Actives,440.603,63.521,5,0,4,6,11,4.32,4.31,-4.39,0
c1ccc2c(c1)c(=O)n(cn2)CC(=O)CC3C(CCCN3)O,Actives,301.34,42.559,3,2,5,6,6,1.02,0,-2.87,0
c1ccc2c(c1)C(=O)OC2(c3ccc(cc3)O)c4ccc(cc4)O,Actives,318.323,44.069,4,2,4,4,2,2.58,4.41,-4.48,0
c1ccc2c(c1)c(=O)oc(n2)c3ccccc3I,Actives,349.123,27.659,3,0,2,3,1,3.18,3.54,-5.32,0
c1ccc(cc1)C2c3ccccc3C(=C2C(=O)O)c4ccccc4,Actives,312.361,49.725,4,0,2,2,3,5.24,5.09,-5.27,1
c1ccc(c(c1)C2CCCCC2)OC(c3ccc(cc3)Cl)C(=O)O,Actives,344.832,44.154,3,0,3,3,7,5.77,5.41,-5.98,1
c1ccc(cc1)C(c2ccccc2)Oc3ccc(cc3)CNc4ccncc4,Actives,366.455,42.685,4,1,2,3,7,5.6,5.16,-6.09,1
c1cc(ccc1C(=C2C=CC(=N)C(=C2)Cl)c3ccc(c(c3)Cl)N)N,Actives,356.248,43.001,3,3,1,3,2,1.51,4.21,-5.43,0
c1cc(ccc1C=C2C(=O)NC(=O)S2)OCC(COc3ccc(cc3)C#N)O,Actives,396.418,38.772,3,1,6,7,7,2.25,2.27,-4.32,0
c1ccc(cc1)CC(=C(c2ccc3c(c2)OCO3)C(=O)O)C(=O)c4ccc(cc4)Cl,Actives,420.841,49.125,4,0,5,5,6,5.51,5.1,-5.74,1
c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(CCCNC(=N)N)C=O)N,Actives,402.491,49.197,2,2,7,9,14,-0.84,0,-3.59,0
c1cc(ccc1CC(C(=O)N)NC(=O)C(CCCNC(=N)N)N)O,Actives,336.39,37.108,1,3,7,9,11,-2.74,-1.47,-3.39,0
c1ccc(cc1)C(C#N)OC2C(C(C(C(O2)CO)O)O)O,Actives,295.288,39.469,2,4,7,7,6,-0.64,-0.56,-1.02,0
c1cc(c(cc1CCN)O)O,Actives,153.178,18.602,1,3,3,3,2,0.17,-0.4,-1.27,0
c1ccc(cc1)Cn2c3ccccc3cc2C(=O)O,Actives,251.28,34.348,3,0,2,3,3,4.03,3.28,-3.94,0
c1ccc(cc1)CN(CCCl)Cc2ccccc2,Actives,259.774,29.461,2,0,1,1,6,4.34,3.57,-4.34,0
c1ccc(cc1)COc2ccccc2CCCCCCC(=O)O,Actives,312.403,36.77,2,0,3,3,10,5.56,5.07,-5.7,1
c1ccc(cc1)COc2ccc(cc2)C[n+]3ccc(cc3)N,Actives,291.367,29.826,3,1,1,3,5,-0.67,-0.66,-5.97,0
c1cc(ccc1COC(Cn2ccnc2)c3ccc(cc3Cl)Cl)Cl,Actives,381.683,33.298,3,0,2,3,6,5.1,5.23,-5.42,1
c1cc(ccc1C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)NCC2CNc3c(c(nc(n3)N)O)N2,Actives,574.544,75.705,3,5,11,17,16,0.23,0.76,-3.16,2
c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCc2c[nH]c-3nc(nc(=O)c3n2)N,Actives,441.398,51.117,3,3,9,13,10,-2.04,0.3,-3.65,1
c1ccc(c(c1)C(=O)O)O,Actives,138.121,18.018,1,1,3,3,1,2.19,1.96,-1.09,0
C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)O)O)OC3C(C(C(C(O3)CO)O)N)O)N,Actives,484.499,68.041,3,11,15,15,20,-5.17,-3.16,-0.71,2
c1ccc(cc1)OC(=O)c2ccccc2O,Actives,214.217,24.02,2,1,3,3,3,3.84,3.58,-3,0
c1cc(cnc1)C(=O)N,Actives,122.125,17.304,1,0,2,3,1,-0.21,-0.44,-0.4,0
C1CCN(C1)CCC(=NO)N,Actives,157.214,19.244,1,0,4,4,4,0.52,-0.48,-0.91,0
c1ccnc(c1)CC(=S)N,Actives,152.218,18.055,1,0,2,2,2,0.02,1.04,-1.74,0
c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)N=Nc3ccc(c(c3)C(=O)O)O,Actives,398.394,48.938,3,1,6,9,6,3.88,2.9,-3.93,0
c1cc(oc1)CNc2cc(c(cc2C(=O)O)S(=O)(=O)N)Cl,Actives,330.745,30.336,2,1,5,7,5,1.9,2.35,-3.44,0
c1cc(oc1C=NN2CC(=O)NC2=O)N(=O)=O,Actives,238.157,23.29,2,0,5,9,3,-0.47,0.03,-2.76,0
C1CC(=O)N(C1)CC(=O)N,Actives,142.156,15.07,1,0,2,4,2,-1.18,-1.58,0.51,0
c1cnc(cc1CN2CCCCC2)OCC=CCNc3c(c(=O)c3=O)N,Actives,356.419,39.81,3,2,5,7,10,1.06,2.14,-3.52,0
C1CNCCN1,Actives,86.1357,15.726,1,2,2,2,2,-1.48,-1.16,0.59,0
c1c(nc[nH]1)CC(C(=O)N2CCCC2C(=O)N)NC(=O)C3CCC(=O)N3,Actives,362.384,41.485,3,1,5,10,12,-2.79,-1.47,-1.96,0
c1c(nc[nH]1)CCNC(=N)N,Actives,153.185,8.935,1,2,4,5,4,-1.81,-0.81,-2.19,0
c1cn(c(=O)nc1N)C2C(C(C(O2)CO)O)O,Actives,243.217,30.396,2,4,6,8,3,-2.2,-2.18,-0.74,0
c1c([nH]cn1)CCN,Actives,111.145,8.351,1,2,2,3,2,-0.97,-0.88,0.11,0
c1c[nH]c(=O)[nH]c1=O,Actives,112.087,8.606,1,2,2,4,0,-1.06,-1.2,-0.63,0
c1nc2c(=O)[nH]c(nc2n1C3C(C(C(O3)CO)O)O)N,Actives,283.241,31.836,3,5,7,10,3,-3.14,-2.07,-1.26,0
C[As](=O)(C)O,Actives,137.997,2.594,0,0,3,2,0,-0.54,-0.48,0.24,0
CC12CCC3c4ccc(cc4CCC3C1CCC2=O)O,Actives,270.366,53.971,4,1,2,2,0,3.38,4.03,-4.85,0
CC12CCC3c4ccc(cc4CCC3C1CCC2O)O,Actives,272.382,57.346,4,2,2,2,0,3.78,3.57,-4.1,0
CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C,Actives,288.424,59.719,4,1,2,2,1,3.41,2.99,-3.94,0
CC12CCC(=O)C=C1CCC3C2C4CC5(C3CCC5C(=O)CO)C(O4)O,Actives,360.444,69.485,5,2,5,5,3,0.13,1.19,-3.52,0
CC12CCN(C1N(c3c2cc(cc3)OC(=O)NC)C)C,Actives,275.346,37.31,3,0,3,5,3,1.95,1.79,-2.45,0
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C,Actives,822.932,135.752,7,5,16,16,23,3.03,2.79,-4.24,2
CC1(C2CCC(C2)C1(C)NC)C,Actives,167.291,32.863,2,1,1,1,1,2.82,3.13,-3.12,0
CC1(c2cccc(c2C(=O)C3=C(C4(C(CC31)C(C(=C(C4=O)C(=O)N)O)N(C)C)O)O)O)O,Actives,444.435,70.229,4,3,9,10,2,-0.9,-0.68,-2.52,0
CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C,Actives,392.461,72.598,4,3,5,5,2,1.79,1.95,-3.9,0
Cc1c(c2c3c(cc(c2O)NC(=O)C(=CC=CC(C(C(C(C(C(C(C(C=COC4(C(=O)c3c1O4)C)OC)C)OC(=O)C)C)O)C)O)C)C)OCC(=O)O)O,Actives,755.805,91.834,4,4,14,15,9,3.8,3.66,-4.88,2
Cc1cc2cc3cccc(c3c(c2c(c1)O)O)O,Actives,240.254,38.229,3,3,3,3,0,2.99,2.75,-3.62,0
Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC(=O)O,Actives,357.787,44.451,3,0,4,5,5,4.18,4.25,-5.19,0
CC1CCC2C(C(=O)OC3C24C1CCC(O3)(OO4)C)C,Actives,282.332,54.86,4,0,5,5,0,2.72,2.52,-2.34,0
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C,Actives,286.452,39.047,1,1,1,1,5,6.4,6.37,-4.59,1
Cc1cc(cc(c1)C(=O)N2CCN(CC2)CCc3ccc(cc3)Cl)C,Actives,356.889,39.5,3,0,2,3,7,5.02,4.46,-4.35,1
Cc1cccc(c1)N(C)C(=S)Oc2ccc3ccccc3c2,Actives,307.41,39.005,3,0,1,2,4,5.34,4.86,-5.74,1
Cc1cccc(c1)O,Actives,108.138,14.299,1,1,1,1,0,1.97,1.93,-0.64,0
Cc1ccc(c(c1)O)C(C)C,Actives,150.218,18.299,1,1,1,1,1,3.2,3.16,-2.36,0
Cc1ccc(cc1)S(=O)(=O)N2CCC3(CC2)C=Cc4c3cccc4,Actives,339.452,48.978,4,0,3,3,2,4.52,3,-5.35,0
Cc1ccc(cc-2c(cc(c12)S(=O)(=O)O)C)C(C)C,Actives,278.368,34.359,2,0,3,3,2,2.95,,,0
CC1=C(C(C(=C(N1)C)C(=O)OC)c2ccccc2N(=O)=O)C(=O)OC,Actives,346.335,35.867,2,0,7,8,6,3.12,2.32,-4.29,0
CC1CCCC(N1NC(=O)c2ccc(c(c2)S(=O)(=O)N)Cl)C,Actives,345.846,40.657,2,0,5,6,6,2.37,2.17,-3.39,0
C(C1C(C(C(O1)c2c(c([nH]n2)C(=O)N)O)O)O)O,Actives,259.216,37.334,2,5,7,9,4,-1.62,-1.99,-0.7,0
CC1=CC(Nc2c1c3c(cc2)-c4ccccc4OC3)(C)C,Actives,277.36,48.057,4,1,1,2,0,5.26,4.95,-4.71,1
CC1=CC(Nc2c1cc(cc2)c3ccccc3)(C)C,Actives,249.35,40.01,3,1,0,1,1,5.53,5.16,-4.83,1
CC1CCN(CC1)Cc2c[nH]c3c2cccc3,Actives,228.333,31.347,3,1,1,2,4,3.68,3.51,-2.93,0
CC1=CC(=O)c2ccccc2C1=O,Actives,172.18,25.346,2,0,2,2,0,2.45,1.91,-2.55,0
Cc1cc(=O)c2c(o1)c(c3c(c2OC)cco3)OC,Actives,260.242,27.322,3,0,3,5,2,2.58,2.28,-3.21,0
CC1CC(=O)NN=C1c2ccc3c(c2)nc([nH]3)c4ccc(cc4)OC,Actives,334.372,40.788,4,1,4,6,3,2.9,3.35,-4.37,0
Cc1c(n2cccc(c2n1)OCc3c(cccc3Cl)Cl)COCC#C,Actives,375.248,31.531,3,0,3,4,6,5.31,4.51,-5.09,1
CC1(C(N2C(S1)C(C2=O)NC(=O)COc3ccccc3)C(=O)O)C,Actives,350.391,43.68,3,0,5,7,6,1.94,1.78,-2.89,0
Cc1cn(c(=O)[nH]c1=O)C2CC(C(O2)CO)N=[N+]=[N-],Actives,267.242,29.855,2,2,6,9,4,0.04,-0.11,-1.23,0
Cc1c(noc1NS(=O)(=O)c2cccc3c2cccc3N)C,Actives,317.364,40.52,3,1,3,6,3,1.31,2.1,-3.61,0
CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CC=C(O3)CN)N)N)N)O,Actives,447.527,58.716,3,8,12,12,17,-2.69,-2.01,-1.45,2
CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)Cc4ccccc4)NC(=O)C5CN(C6Cc7c[nH]c8c7c(ccc8)C6=C5)C,Actives,581.662,98.762,8,2,6,10,6,4.66,2.51,-3.45,1
CC1=NCCN1,Actives,84.1198,13.298,1,0,2,2,0,0.52,0.1,-0.27,0
Cc1ncc(n1CCO)N(=O)=O,Actives,171.154,15.456,1,1,4,6,3,-0.46,-0.15,-1.46,0
CC1(OC2CC3C4CCC5=CC(=O)C=CC5(C4(C(CC3(C2(O1)C(=O)CO)C)O)F)C)C,Actives,434.498,74.395,5,2,6,6,2,2.21,2.31,-4.03,0
CC1OCC2(O1)CN3CCC2CC3,Actives,183.248,36.564,3,0,3,3,1,0.68,0.48,-0.22,0
CCC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2(C#C)O,Actives,308.414,57.385,4,1,2,2,1,2.62,3.39,-4.51,0
CC(C1C2CC(=C(N2C1=O)C(=O)O)SCCN)O,Actives,272.322,38.149,2,2,5,6,5,-3.65,-1.23,-1.67,0
CCC1(CC2CC(c3c(c4ccccc4[nH]3)CCN(C2)C1)(c5cc6c(cc5OC)N(C7C68CCN9C8C(C=CC9)(C(C7(C(=O)OC)O)OC(=O)C)CC)C)C(=O)OC)O,Actives,810.974,134.48,9,3,11,13,12,5.23,4.22,-4.73,3
CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O,Actives,733.927,93.581,3,5,14,14,25,1.61,2.34,-3.2,2
CCC1CN2CCc3cc(c(cc3C2CC1CC4c5cc(c(cc5CCN4)OC)OC)OC)OC,Actives,480.639,68.775,5,1,6,6,10,4.95,4.18,-5.23,0
CCC1Nc2cc(c(cc2C(=O)N1)S(=O)(=O)N)Cl,Actives,289.739,33.33,2,1,4,6,2,0.58,1.25,-2.08,0
CC(=Cc1ccc(cc1)C(=O)O)c2ccc3c(c2)C(CCC3(C)C)(C)C,Actives,348.478,51.723,3,0,2,2,3,8.22,6.94,-6.4,1
CC(Cc1ccccc1)NC,Actives,149.233,20.865,1,1,1,1,3,1.89,2.23,-2.2,0
CC(C(c1ccccc1)O)N,Actives,151.206,21.055,1,2,2,2,2,0.58,0.57,-0.93,0
CC(C(c1ccccc1)O)NC,Actives,165.232,22.912,1,2,2,2,3,0.89,1,-1.29,0
CCCc1cc(ccn1)C(=S)N,Actives,180.271,21.055,1,0,2,2,3,2.26,2.25,-2.76,0
CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)O,Actives,406.538,54.225,2,4,7,8,15,1.28,0.5,-1.14,0
CC(C)Cc1ccc(cc1)C(C)C(=O)O,Actives,206.281,26.721,1,0,2,2,4,3.68,3.5,-3.46,0
CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5Cc6c[nH]c7c6c(ccc7)C5=C4)C)O,Actives,575.699,100.76,7,2,6,10,7,5.5,2.68,-3.31,2
CC(C)(C)c1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)CO)Cl,Actives,422.911,39.907,4,2,5,7,6,3.59,4.01,-4.97,0
CCCCc1nc(c(n1Cc2ccccc2Cl)CC(=O)O)Cl,Actives,341.232,27.834,2,0,3,4,7,4.09,4.37,-4.76,0
CCCCCc1cc(c2c(c1)OC(C3C2C=C(CC3)C)(C)C)O,Actives,314.462,47.346,3,1,2,2,4,7.24,7.29,-5.06,1
CCC(=C(CC)c1ccc(cc1)O)c2ccc(cc2)O,Actives,268.35,37.598,2,2,2,2,4,4.96,4.65,-4.4,0
CCCCCC(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O,Actives,354.481,51.485,1,2,5,5,13,2.5,3,-3.65,0
CCCCCCC[N+](CC)(CC)CCCCc1ccc(cc1)Cl,Actives,338.978,43.963,1,0,0,1,13,2.69,5.24,-8.07,0
CC(CCCN)Nc1cc(cc2c1nccc2)OC,Actives,259.347,38.353,2,2,3,4,6,2.6,2.77,-3.66,0
CCC(C)(C)O,Actives,88.1482,12.047,0,1,1,1,1,1,1.19,-0.22,0
CCCC(C)OC(=O)N,Actives,131.173,12.475,0,0,2,3,4,1.19,1.32,-0.68,0
CC(C)C(C(=O)NC(C(C1CN2C(O1)CC2=O)O)C(=O)O)N,Actives,315.322,47.496,2,2,7,9,7,-3.64,-2.38,-0.77,0
CCC(C)C(=O)OC1CCC=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O,Actives,390.513,59.985,3,1,5,5,10,3.56,4.13,-4.11,0
CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C,Actives,404.54,63.985,3,1,5,5,10,4.08,4.11,-4.24,0
CC(C)CN(CC(=O)NO)S(=O)(=O)c1ccc(cc1)OC,Actives,316.374,28.641,1,1,6,7,8,1.61,0.76,-2.74,0
CCCCNC(=O)NS(=O)(=O)c1ccc(cc1)N,Actives,271.337,23.946,1,1,3,6,7,1.02,1.28,-2.59,0
CC(C)(C)OC(=O)NC(Cc1ccccc1)C(CC(Cc2ccccc2)C(=O)NC3c4ccccc4CC3O)O,Actives,544.681,73.967,4,2,5,7,14,5.1,3.8,-5.68,2
C(CC(C(=O)NCC(=O)NC(CC(=O)O)C(=O)O)N)CNC(=N)N,Actives,346.34,38.104,0,2,10,12,14,-8.24,-3.68,-2.99,1
C(CCC(=O)O)CCN,Actives,131.173,17.725,0,1,3,3,5,-2.24,-2.69,-0.45,0
CC(CC(=O)O)C(=O)N1CCCC1C(=O)O,Actives,229.23,31.83,1,0,5,6,6,0.27,0,-0.56,0
C(C(Cl)(Cl)Cl)(O)O,Actives,165.402,11.849,0,2,2,2,1,0.71,0.88,-0.57,0
C(CCl)NC(=O)N(CCCl)N=O,Actives,214.049,15.252,0,0,3,5,7,1.32,1.24,-2.16,0
CCCN1CC(CC2C1CC3CNc4c3c2ccc4)CSC,Actives,316.505,55.713,4,1,1,2,4,3.82,4.21,-5.1,0
CC(C)Nc1c(nc(c(n1)N)C(=O)NC(=N)NS(=O)(=O)N(C)C)Cl,Actives,378.839,34.025,1,3,8,11,8,0.9,0.61,-3.65,1
CC(C)NCC(c1ccc(cc1)[N+](=O)[O-])O,Actives,224.256,30.619,1,2,4,5,5,1.16,1.43,-2.53,0
CC(C)NCC(COc1ccc(cc1)CC=C)O,Actives,249.349,29.959,1,2,3,3,8,2.65,2.76,-3.15,0
CC(C)NCC(COc1ccc(cc1)C(=O)OC)O,Actives,267.321,28.428,1,2,5,5,8,1.8,1.46,-2.79,0
CC(C)NC(=N)NC(=N)Nc1ccc(cc1)Cl,Actives,253.731,22.56,1,2,4,5,6,2.53,2.29,-3.34,0
CC(C(=O)N1CCCC1C(=O)O)N,Actives,186.208,26.117,1,1,4,5,4,-2.57,-2,0.13,0
CC(CO)NC(=O)C1CN(C2Cc3c[nH]c4c3c(ccc4)C2=C1)C,Actives,325.405,59.929,4,2,3,5,4,1.23,1.53,-3.02,0
C(CC(=O)O)CN,Actives,103.12,13.725,0,1,3,3,3,-2.77,-2.99,0.57,0
CC(C)OP(=O)(OC(C)C)F,Actives,184.146,19.923,0,0,3,3,4,1.01,1.11,-1.44,0
CCn1cc(c(=O)c2c1cc3c(c2)OCO3)C(=O)O,Actives,261.23,31.654,3,0,5,6,2,1.65,0.85,-2.14,0
CCn1cc(c(=O)c2c1nc(cc2)C)C(=O)O,Actives,232.235,29.363,2,0,4,5,2,1.02,0.95,-2.02,0
CC[N+](CC)(CC)CC,Actives,130.251,18.577,0,0,0,1,4,-3.14,-1.24,-4.82,0
CCN(CC)CCNc1ccc(c(c1)Cl)C,Actives,240.772,30.112,1,1,1,2,6,4.42,4.06,-2.78,0
CCN(CC)CCNC(=O)c1cc(c(cc1OC)N)Cl,Actives,299.796,30.837,1,1,3,5,8,2.23,2.18,-2.98,0
CCN(CC)CC(=O)Nc1c(cccc1C)C,Actives,234.337,25.4,1,0,2,3,6,1.95,1.81,-2.58,0
CCN(CC)CC(=O)Nc1ccc(c(c1)C(=O)OC)O,Actives,280.32,25.166,1,1,5,6,8,2.59,1.29,-2.15,0
C(CN)C(O)(P(=O)(O)O)P(=O)(O)O,Actives,235.07,20.407,0,2,8,8,4,-6.17,-1.41,-1.16,0
CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C,Actives,314.462,61.344,4,0,2,2,2,3.96,3.58,-4.77,0
CC(=O)c1ccc(cc1)N2CC(OC2=O)CNC(=O)C,Actives,276.288,31.541,2,0,4,6,5,-0.16,0.26,-2.48,0
CC(=O)C(C)(c1ccc(cc1)N)c2ccc(cc2)N,Actives,254.327,33.974,2,2,1,3,3,0.72,2.45,-4.1,0
CCOC(COc1cccc2c1c(=O)cc(o2)C(=O)O)COc3cccc4c3c(=O)cc(o4)C(=O)O,Actives,496.42,59.523,4,0,9,11,10,2.68,2.82,-4.53,1
CCOC(=O)C1(CCN(CC1)CCCC(=O)c2ccccc2)c3ccccc3,Actives,379.492,47.865,3,0,4,4,11,4.16,3.51,-4.95,0
CCOC(=O)c1cn(c2c(c1=O)c(c(s2)c3ccc(cc3)OC)C)Cc4ccccc4OC,Actives,463.546,37.559,4,0,5,6,8,5.26,4.41,-5.87,1
CC(=O)Nc1ccc(cc1)C=NNC(=S)N,Actives,236.295,21.306,1,0,4,5,5,0.88,1.74,-3.67,0
CC(=O)NC1(CN(C1=O)S(=O)(=O)O[K])OC,Actives,276.31,22.556,1,0,7,8,5,-0.88,-0.12,-1.34,0
CC(=O)NC1(CN(C1=O)S(=O)(=O)[O-])OC,Actives,237.212,22.556,1,0,6,8,4,-1.08,-0.41,-1.37,0
CC(=O)OC1C(C2C(CCC(C2(C3(C1(OC(CC3=O)(C)C=C)C)O)C)O)(C)C)O,Actives,410.501,62.079,3,3,7,7,5,1.31,1.26,-2.58,0
CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CCCC(C(=O)O)N)SC1)C(=O)O,Actives,415.419,48.825,2,1,9,11,11,-4.92,-2.2,-2.27,1
CC(=O)OCC[N+](C)(C)C,Actives,146.207,12.046,0,0,2,3,4,-3.47,-2.91,-3.13,0
CC(=O)SC1CC2=CC(=O)CCC2(C3C1C4CCC5(C4(CC3)C)CCC(=O)O5)C,Actives,416.574,66.798,5,0,4,4,3,2.84,3.18,-5.34,0
CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3,Actives,289.369,49.238,3,1,4,4,5,1.3,2.19,-2.06,0
CN1C2CC(CC1C3C2O3)OC(=O)C(CO)c4ccccc4,Actives,303.353,51.035,4,1,5,5,5,0.29,1.41,-1.64,0
Cn1c2c(cc(c1=O)c3c(cccc3Cl)Cl)cnc(n2)N,Actives,321.161,31.949,3,1,3,5,1,2.33,2.51,-3.64,0
Cn1c2ccccc2c(c1COc3ccc(cc3)Cl)CN4CCCCC4,Actives,368.899,40.78,4,0,2,3,7,6.11,5.33,-5.11,1
Cn1c2c(c(=O)n(c1=O)C)[nH]cn2,Actives,180.164,14.046,2,1,3,6,0,-0.03,-0.27,-0.91,0
CN1CCC23c4c5ccc(c4OC2C(=CC=C3C1C5)OC)OC,Actives,311.375,50.613,5,0,4,4,2,1.79,2.68,-2.63,0
CN1CCC23c4c5ccc(c4OC2C(C=CC3C1C5)O)OC,Actives,299.364,55.863,5,1,4,4,1,0.98,1.2,-2.74,0
CN1CCc2cc(c3cc2C1Cc4ccc(cc4)Oc5c6c(cc(c5O)OC)CC[N+](C6Cc7ccc(c(c7)O3)O)(C)C)OC,Actives,609.731,79.587,7,2,5,8,2,3.55,3.12,-6.28,1
CN1CCCC1c2cccnc2,Actives,162.232,26.346,2,0,2,2,2,0.88,0.87,-0.26,0
CN1CCC(=C2c3ccc(cc3CCc4c2nccc4)Cl)CC1,Actives,324.847,51.732,4,0,2,2,1,4.27,4.27,-4.01,0
C[n+]1ccc(cc1)Nc2ccc(cc2)NC(=O)c3ccc(cc3)Nc4c5ccccc5[n+](c6c4cccc6)C,Actives,511.616,71.568,6,2,1,6,7,-1.38,-0.11,-7.31,1
CN1CCCN=C1C=Cc2cccs2,Actives,206.308,23.558,2,0,2,2,2,3.03,2.67,-3.24,0
CN1CCN(CC1)C(c2ccccc2)c3ccc(cc3)Cl,Actives,300.826,35.828,3,0,2,2,5,4.51,4.16,-3.86,0
CN(C)C1C2CC3C(c4c(ccc(c4C(=O)C3=C(C2(C(=O)C(=C1O)C(=O)N)O)O)O)Cl)O,Actives,464.853,69.613,4,3,9,10,2,-0.58,-0.51,-2.95,0
CN(C)c1ccc2c(c1)[s+]c3cc(ccc3n2)N(C)C,Actives,284.4,39.756,3,0,1,3,2,0.95,4.42,-3.45,0
CN(C)C1=Nc2ccccc2Nc3c1cccc3,Actives,237.3,38.451,3,1,1,3,1,2.02,2.87,-2.77,0
CNCC(c1ccc(cc1)O)O,Actives,167.205,22.209,1,3,3,3,3,-0.09,-0.56,-0.95,0
CNCC(c1ccc(c(c1)O)O)O,Actives,183.204,23.506,1,4,4,4,3,-0.68,-0.6,-0.97,0
CN(CC=Cc1ccccc1)Cc2cccc3c2cccc3,Actives,287.398,40.392,3,0,1,1,5,5.52,4.97,-6.07,1
CN(C)CC(c1ccc(c(c1)Cl)Cl)O,Actives,234.122,23.537,1,1,2,2,3,2.48,2.67,-1.95,0
C[N+](C)(C)CCOC(=O)N,Actives,147.196,11.052,0,0,2,4,4,-4.32,-2.95,-2.42,0
CN(CCCl)CCCl,Actives,156.053,14.194,0,0,1,1,4,1.2,1.31,-0.67,0
CNC(=S)NCCCCc1c[nH]cn1,Actives,212.316,16.637,1,1,3,4,7,0.34,0.66,-2.88,0
CNC(=S)NCCSCc1ccc(o1)CN(C)C,Actives,287.447,17.962,1,0,3,4,9,1.51,1.25,-3.66,0
C(=N)(N)N,Actives,59.0706,1.733,0,1,3,3,0,-2.39,-1.92,-0.72,0
COC1(C2CCC(=C(N2C1=O)C(=O)O)COC(=O)N)NC(=O)CCCC(C(=O)O)N,Actives,428.394,51.643,2,1,10,13,12,-4.27,-2.68,-2.12,1
COC1(C2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)CCCC(C(=O)O)N,Actives,446.433,47.628,2,1,10,13,12,-5.39,-2.47,-2.31,1
COc1ccc2c(c1)[nH]c3c2CCN4C3CC5C(C4)CC(C(C5C(=O)OC)OC)OC(=O)c6cc(c(c(c6)OC)OC)OC,Actives,608.679,73.272,6,1,10,11,10,3.86,4.05,-4.74,2
COc1ccc2c(cc(nc2c1)c3ccccc3)C(=O)NCc4ccccc4,Actives,368.428,47.88,4,0,3,4,6,5.83,4.51,-5.79,1
COc1ccccc1CNC2C3CCN(C2C(c4ccccc4)c5ccccc5)CC3,Actives,412.567,60.636,5,1,3,3,7,5.57,4.82,-6.23,1
COc1ccccc1CNC(=S)N2CCCC2C(=O)C(c3ccccc3)c4ccccc4,Actives,444.59,46.874,4,0,4,4,10,5.31,4.98,-6.08,1
COc1ccccc1O,Actives,124.137,12.346,1,1,2,2,1,1.32,1.35,-0.28,0
COc1cc(ccc1O)CC=C,Actives,164.201,14.346,1,1,2,2,3,2.4,2.66,-2.03,0
COc1ccc(nn1)NS(=O)(=O)c2ccc(cc2)N,Actives,280.304,28.546,2,1,5,7,4,0.56,0.5,-2.94,0
COC1=CC(=O)c2c(c(c3c(c2O)CC4(O3)CC(c5cc6cc(oc(=O)c6c(c5O4)O)C(=O)OC)O)O)C1=O,Actives,538.413,65.491,6,4,12,13,3,1.77,2.77,-3.69,2
COC(=O)Nc1[nH]c2ccc(cc2n1)C(=O)c3ccccc3,Actives,295.293,27.162,3,1,4,6,5,3.08,2.93,-3.87,0
C[Si](C)(C)c1ccc(cc1)C2=Cc3ccccc3C4=NCCCN24,Actives,332.514,43.159,4,0,3,2,2,7.05,5.55,-5.25,1
CS(=O)c1ccc(cc1)c2[nH]c(c(n2)c3ccc(cc3)F)c4ccncc4,Actives,377.436,37.469,4,1,3,4,4,2.99,3.05,-4,0
CS(=O)(=O)c1ccc(cc1)c2cc(sc2c3ccc(cc3)F)Br,Actives,411.31,32.583,3,0,2,2,3,4.6,4.95,-5.82,0
CS(=O)(=O)Nc1ccc(cc1)C(CN2CCN(CC2)c3ccncc3)O,Actives,376.474,44.893,3,1,5,7,8,1.02,0.85,-3.29,0
CS(=O)(=O)Oc1ccc(cc1)CCOc2ccc(cc2)CC(C#N)C(=O)O,Actives,389.423,41.269,2,0,7,7,9,2.02,2.78,-4.82,0
c1cc2c(cc1O)C34CCCCC3C(C2)N(CC4)CC5CC5,Actives,297.435,58.019,5,1,2,2,3,4.33,4.19,-4.36,0
c1ccc2c(c1)cccc2CC3=NCCN3,Actives,210.274,32.968,3,0,2,2,2,3.83,3.44,-3.73,0
c1ccc2c(c1)c(c(c(=O)o2)Cc3c(c4ccccc4oc3=O)O)O,Actives,336.295,38.788,4,2,4,6,2,3.66,1.54,-3.72,0
c1ccc2c(c1)[nH]c(=O)n2C3CCN(CC3)CCCC(c4ccc(cc4)F)c5ccc(cc5)F,Actives,461.546,57.926,5,1,2,4,9,6.4,6.37,-5.45,1
c1ccc2c(c1)[nH]c(=O)n2C3CCN(CC3)CCCC(=O)c4ccc(cc4)F,Actives,381.443,50.15,4,1,3,5,8,3.8,3.52,-3.39,0
c1c(c(cc2c1NCNS2(=O)=O)S(=O)(=O)N)C(F)(F)F,Actives,331.294,30.533,2,1,6,7,2,-0.21,0.44,-2.58,0
c1ccc(cc1)C2(C(=O)NC(=O)N2)c3ccccc3,Actives,252.268,35.217,3,0,2,4,2,2.08,2.26,-3.54,0
c1ccc(cc1)C2=NC(C(=O)Nc3c2cc(cc3)Cl)O,Actives,286.713,41.548,3,1,3,4,1,2.31,2.01,-3.5,0
c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCN(CC3)CCOCCO,Actives,374.904,41.672,3,1,4,4,10,4,3.43,-3.61,0
c1ccc(cc1)CC2=NCCN2,Actives,160.216,21.3,2,0,2,2,2,2.65,2.05,-2.05,0
c1ccc(cc1)C(CCN2CCCCC2)c3ccccc3,Actives,279.419,35.724,3,0,1,1,7,5.12,5.48,-5.43,1
c1ccc(cc1)C(CCN2CCCCC2)(C3CCCCC3)O,Actives,301.466,46.769,3,1,2,2,13,5.15,4.92,-4.95,1
c1cc(c(cc1CC(C(=O)O)N)O)O,Actives,197.188,25.321,1,3,5,5,3,-2.82,-2.33,-1.76,0
c1ccc(cc1)CC(=O)NC(=O)N,Actives,178.188,14.358,1,0,2,4,4,0.87,0.81,-2.22,0
c1c(c(c(c(c1Cl)Cl)Cc2c(c(cc(c2Cl)Cl)Cl)O)O)Cl,Actives,406.902,29.902,2,2,2,2,2,7.03,6.77,-5.99,1
c1cc(c(c(c1)Cl)NC2=NCCN2)Cl,Actives,230.093,22.217,2,0,2,3,2,1.73,2.62,-2.67,0
c1cc(ccc1C(=O)CCCN2CCC(CC2)(c3ccc(cc3)Cl)O)F,Actives,375.864,48.273,3,1,3,3,8,3.85,3.7,-4.93,0
c1ccc(c(c1)C(=O)Nc2cc(c(c(c2)Cl)Cl)Cl)O,Actives,316.566,30.131,2,1,2,3,3,5.55,5.41,-4.99,1
c1ccc(c(c1)C(=O)N)O,Actives,137.136,17.977,1,1,2,3,1,1.28,0.74,-1.22,0
c1ccc(cc1)NC(=O)c2ccccc2O,Actives,213.232,25.979,2,1,2,3,3,3.27,2.65,-3.17,0
c1cc(cnc1)C(=O)O,Actives,123.109,17.345,1,0,3,3,1,0.8,0.29,-0.19,0
C1CCCN(CCC1)CCNC(=N)N,Actives,198.309,23.31,1,1,4,4,8,1.35,0.78,-2.28,0
c1cnccc1C(=O)NN,Actives,137.139,17.923,1,1,3,4,2,-0.67,-0.71,-0.59,0
c1cnc(nc1)N2CCN(CC2)CCCCN3C(=O)CC4(CCCC4)CC3=O,Actives,385.503,49.659,4,0,5,7,11,2.19,1.94,-2.81,0
C1CNP(=O)(OC1)N(CCCl)CCCl,Actives,261.085,27.773,1,0,4,4,5,0.8,0.76,-1.23,0
c1nc2c(n1CCC(CO)CO)[nH]c(nc2=O)N,Actives,253.258,21.992,2,4,5,8,5,-2.9,-0.86,-1.52,0
c1nc2c(n1COCCO)[nH]c(nc2=O)N,Actives,225.205,13.742,2,3,5,8,4,-2.61,-0.95,-1.39,0
CC12CCC3c4ccc(cc4CCC3C1CCC2(C#C)O)O,Actives,296.403,59.012,4,2,2,2,0,3.86,3.63,-4.65,0
CC12CCC3C(C1CCC2(C#C)O)CCC4=C3CCC(=O)C4,Actives,298.419,58.385,4,1,2,2,1,2.83,2.61,-4.48,0
CC12CCC3C(C1CCC2(C#C)O)CCC4=CC(CCC34)O,Actives,300.435,62.76,4,2,2,2,2,3.23,2.6,-4.58,0
CC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34,Actives,298.419,59.385,4,1,2,2,1,2.97,2.72,-4.66,0
CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34,Actives,274.398,57.719,4,1,2,2,1,2.89,2.6,-3.7,0
CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C#C)O)C,Actives,312.446,61.385,4,1,2,2,1,3.49,3.44,-4.56,0
CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C)O)C,Actives,302.451,61.719,4,1,2,2,1,3.93,3.62,-4.34,0
CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O,Actives,362.46,68.485,4,3,5,5,3,1.89,1.71,-3.26,0
CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4=O)C,Actives,286.409,56.344,4,0,2,2,0,3.01,3.02,-4.03,0
CC12C(=O)CCC3C14CCN(C3Cc5c4c(c(cc5)O)O2)C,Actives,299.364,57.738,5,1,4,4,0,1.24,2.19,-1.94,0
CC1C2Cc3ccc(cc3C1(CCN2CC4CC4)C)O,Actives,271.397,51.019,4,1,2,2,2,3.94,3.75,-3.34,0
CC1C2Cc3ccc(cc3C1(CCN2C)C)O,Actives,231.333,47.019,3,1,2,2,0,2.96,3.37,-2.32,0
CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C,Actives,470.684,92.438,5,1,4,4,5,6.48,5.46,-5.48,1
CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(c5ccccc5)NC(=O)c6ccccc6)O)O)OC(=O)c7ccccc7)(CO4)OC(=O)C)O)C)OC(=O)C,Actives,853.906,120.027,7,3,14,15,15,4.73,3.2,-5.21,2
Cc1c(c2c3c(cc(c2O)NC(=O)C(=CC=CC(C(C(C(C(C(C(C(C=COC4(C(=O)c3c1O4)C)OC)C)OC(=O)C)C)O)C)O)C)C)O)O,Actives,697.769,87.365,4,5,12,13,6,3.86,4.14,-4.68,2
CC1CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C,Actives,386.524,66.813,4,0,4,4,4,4.2,3.43,-5.24,0
Cc1c(c2cc(c(cc2[nH]1)OC)OC)CCN3CCN(CC3)c4ccccc4,Actives,379.495,46.306,4,1,3,5,8,4.37,4.35,-4.06,0
Cc1cccc(c1C)C(C)c2c[nH]cn2,Actives,200.28,17.347,2,1,1,2,2,3.11,3.29,-3.08,0
Cc1ccc(cc1)C(=CCN2CCCC2)c3ccccn3,Actives,278.391,39.348,3,0,2,2,5,3.63,4.14,-3.64,0
Cc1cccc(c1C)Nc2ccccc2C(=O)O,Actives,241.285,29.872,2,1,2,3,3,5.29,4.52,-4.25,1
Cc1ccc(cc1)C(=O)c2ccc(n2C)CC(=O)O,Actives,257.285,31.352,2,0,3,4,4,2.21,2.82,-3.29,0
Cc1ccc(cc1)N(CC2=NCCN2)c3ccc(cc3)O,Actives,281.352,39.605,3,1,3,4,4,3.81,2.9,-3.01,0
Cc1cccc(c1NC(=O)C(C)N)C,Actives,192.258,20.686,1,1,2,3,3,0.26,0.55,-2.1,0
Cc1ccccc1OCC(CO)O,Actives,182.216,22.143,1,2,3,3,4,0.86,0.96,-0.94,0
CC1(CC(CC(N1C)(C)C)(C(=O)OC)OC(=O)c2ccccc2)C,Actives,333.422,35.66,2,0,5,5,7,3.58,3.28,-3.6,0
CC1=C(C(C(=C(N1)C)C(=O)OC)c2ccccc2[N+](=O)[O-])C(=O)OC,Actives,346.335,36.51,2,0,7,8,6,3.12,2.32,-4.29,0
CC1C(C(CC(O1)OC2CC(Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(=O)CO)O)N)O,Actives,543.519,74.652,5,6,12,12,10,0.32,1.41,-2.64,3
Cc1c(c(no1)c2ccccc2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O,Actives,401.437,54.074,4,0,5,8,5,2.05,2.05,-3.67,0
Cc1cc(=O)n(n1C)c2ccccc2,Actives,188.226,24.72,2,0,1,3,1,0.2,1.21,-0.61,0
Cc1c(c(=O)n(n1C)c2ccccc2)N(C)C,Actives,231.294,27.583,2,0,1,4,2,1.04,0.85,-1.01,0
CC1=C(N2C(C(C2=O)NC(=O)C(c3ccccc3)N)SC1)C(=O)O,Actives,347.39,44.639,3,1,5,7,5,-1.84,0.86,-3.07,0
CC1(C(N2C(S1)C(C2=O)N=CN3CCCCCC3)C(=O)O)C,Actives,325.428,49.251,3,0,5,6,8,2.5,1.44,-2.52,0
CC1(C(N2C(S1)C(C2=O)NC(=O)Cc3ccccc3)C(=O)O)C,Actives,334.391,43.633,3,0,4,6,5,1.75,1.92,-3.08,0
CC1(C(N2C(S1)C(C2=O)NC(=O)C(c3ccccc3)C(=O)O)C(=O)O)C,Actives,378.401,51.352,3,0,6,8,6,1.64,0.96,-2.98,0
CC1(C(N2C(S1)C(C2=O)NC(=O)C(c3ccccc3)NC(=O)N4CCNC4=O)C(=O)O)C,Actives,461.493,54.709,4,0,6,11,9,1.56,0.18,-3.28,1
CC1(C(N2C(S1)C(C2=O)NC(=O)C(c3ccccc3)N)C(=O)O)C,Actives,349.406,47.639,3,1,5,7,5,-1.2,1.05,-2.76,0
CC1(C(N2C(S1)C(C2=O)NC(=O)C(c3ccsc3)C(=O)O)C(=O)O)C,Actives,384.429,47.753,3,0,6,8,6,1.28,0.96,-3.73,0
CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)O)C,Actives,233.243,32.972,2,0,5,6,1,0.31,-0.92,-0.7,0
Cc1cnc(c(c1OC)C)CS(=O)c2[nH]c3ccc(cc3n2)OC,Actives,345.417,27.781,3,1,5,6,5,2.57,1.66,-2.99,0
Cc1c(nc[nH]1)CSCCNC(=NC#N)NC,Actives,252.34,14.069,1,1,5,6,7,0.38,0.49,-3.15,0
Cc1c(noc1NS(=O)(=O)c2cccc3c2cccc3N(C)C)C,Actives,345.417,42.234,3,0,3,6,4,2.6,3.18,-3.75,0
CC1C(OCCN1C)c2ccccc2,Actives,191.27,27.519,2,0,2,2,3,2.13,2.01,-1.91,0
CC1(C(=O)N(C(=O)O1)C)C,Actives,143.141,11.861,1,0,3,4,0,-0.12,0.07,0.22,0
Cc1nnc(s1)SCC2=C(N3C(C(C3=O)NC(=O)Cn4cnnn4)SC2)C(=O)O,Actives,454.51,42.523,4,0,9,12,8,-1.19,-0.4,-2.97,1
CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34,Actives,312.446,61.385,4,1,2,2,2,3.5,3.25,-4.74,0
CCC1(c2cc-3n(c(=O)c2COC1=O)Cc4c3nc5ccccc5c4)O,Actives,348.352,59.733,5,1,5,6,1,0.9,1.91,-2.85,0
CC(C1C2CC(=C(N2C1=O)C(=O)O)SCCNC=N)O,Actives,299.347,39.584,2,2,6,7,7,-1.35,-0.86,-2.65,0
CCc1c(c2ccccc2o1)C(=O)c3cc(c(c(c3)I)O)I,Actives,518.084,37.81,3,1,2,3,3,6.36,5.79,-4.57,2
CCc1c(c2ccccc2o1)C(=O)c3ccc(cc3)O,Actives,266.291,35.604,3,1,2,3,3,4.64,4.25,-4.06,0
CCC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)O,Actives,302.451,61.719,4,1,2,2,2,3.94,3.58,-4.26,0
CCC1=C(CC2c3cc(c(cc3CCN2C1)OC)OC)CC4c5cc(c(cc5CCN4)OC)OC,Actives,478.623,65.775,5,1,6,6,7,4.66,3.73,-4.81,0
CC(c1ccc2cc(ccc2c1)OC)C(=O)O,Actives,230.259,31.436,2,0,3,3,3,2.82,3.29,-3.65,0
CC(c1cccc(c1)C(=O)c2ccccc2)C(=O)O,Actives,254.281,33.395,2,0,3,3,4,2.76,3.28,-4.07,0
CC(c1ccc(cc1)N2Cc3ccccc3C2=O)C(=O)O,Actives,281.306,42.258,3,0,3,4,3,2.74,2.47,-3.34,0
CC(c1cccc(c1)OC(=O)NC)N(C)C,Actives,222.284,19.304,1,0,3,4,5,1.35,1.93,-2.32,0
CCC1(CCC(=O)NC1=O)c2ccccc2,Actives,217.264,31.209,2,0,2,3,2,1.99,1.89,-2.82,0
CCc1c(c(nc(n1)N)N)c2ccc(cc2)Cl,Actives,248.711,23.696,2,2,2,4,2,3,2.61,-3.12,0
CCC1CN2CCC1CC2C(c3ccnc4c3cc(cc4)OCCCCCC(C)C)O,Actives,424.619,74.108,4,1,4,4,10,6.84,5.93,-5.37,1
CCC1CN2CCC1CC2C(c3ccnc4c3cc(cc4)OCC)O,Actives,340.459,62.108,4,1,4,4,5,3.8,3.88,-3.25,0
CCC1(C(=O)NC(=O)NC1=O)c2ccccc2,Actives,232.235,30.887,2,0,3,5,2,1.37,1.41,-2.91,0
CCC1(C(=O)NC(=O)NC1=O)CC,Actives,184.193,22.885,1,0,3,5,2,0.66,0.74,-1.75,0
CC(Cc1ccccc1)N,Actives,135.206,19.008,1,1,1,1,2,1.74,1.85,-1.9,0
CC(CCc1ccccc1)NC(C)C(c2ccc(cc2)O)O,Actives,299.407,42.211,2,3,3,3,7,3.01,3.07,-4.18,0
CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3,Actives,308.374,46.83,3,0,2,4,5,3.38,2.81,-3.33,0
CCCC(C)(C1CC23C=CC1(C4C25CCN(C3Cc6c5c(c(cc6)O)O4)C)OC)O,Actives,411.534,76.91,6,2,5,5,4,2.46,3.31,-3.57,0
CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C,Actives,416.636,71.141,3,3,3,3,9,6.04,5.5,-4.82,1
CCCCCCn1c(=O)c2c(ncn2C)n(c1=O)C,Actives,264.324,26.046,2,0,3,6,5,2.6,1.74,-1.91,0
C(CCCCCNC(=N)N)CCCCNC(=N)N,Actives,256.391,25.18,0,2,6,6,13,0.53,0.51,-3.1,0
CCCC(C)(COC(=O)N)COC(=O)N,Actives,218.25,16.95,0,0,4,6,8,0.91,1.06,-1.95,0
CCC(CC)C(=O)NC(=O)N,Actives,158.198,12.356,0,0,2,4,5,0.86,1.01,-1.16,0
CCC(C)(CN(C)C)OC(=O)c1ccccc1,Actives,235.322,26.191,1,0,3,3,6,3.43,2.72,-2.35,0
CCCCN1CCCCC1C(=O)Nc2c(cccc2C)C,Actives,288.428,34.4,2,0,2,3,8,3.69,3.31,-3.49,0
CC(C)(C)NCC(c1ccc(c(c1)CO)O)O,Actives,239.311,30.256,1,4,4,4,5,0.06,0.59,-2.02,0
CC(C)(C)NCC(c1cc(cc(c1)O)O)O,Actives,225.284,30.506,1,4,4,4,4,0.48,0.55,-1.59,0
CCCCNC(=O)NS(=O)(=O)c1ccc(cc1)C,Actives,270.349,23.797,1,0,3,5,7,2.5,2.04,-3.13,0
CC(CN1c2ccccc2Sc3c1cccc3)CN(C)C,Actives,298.447,37.965,3,0,1,2,4,4.8,4.99,-4.55,0
CC(CN1c2ccccc2Sc3c1cccc3)N(C)C,Actives,284.42,35.965,3,0,1,2,3,4.4,4.52,-4.07,0
CC(C)NCC(c1ccc2ccccc2c1)O,Actives,229.318,37.58,2,2,2,2,4,2.59,3.14,-3.38,0
CC(C)NCC(c1ccc(c(c1)Cl)Cl)O,Actives,248.148,28.68,1,2,2,2,4,2.72,3.1,-3.26,0
CC(C)NCC(c1ccc(cc1)NS(=O)(=O)C)O,Actives,272.365,30.547,1,2,4,5,6,0.23,0.85,-2.55,0
CC(C)NCC(c1cc(cc(c1)O)O)O,Actives,211.258,28.506,1,4,4,4,4,0.08,0.01,-1.51,0
CC(C)NCC(c1ccc(c(c1)O)O)O,Actives,211.258,28.506,1,4,4,4,4,0.15,0.05,-1.57,0
CC(C)NCC(COc1cccc2c1cccc2)O,Actives,259.343,39.627,2,2,3,3,6,2.75,3.04,-3.54,0
CC(C)NCC(COc1ccccc1CC=C)O,Actives,249.349,29.959,1,2,3,3,8,2.65,2.38,-3.07,0
CC(C)NCC(COc1ccc(cc1)CCOC)O,Actives,267.364,29.756,1,2,4,4,9,1.49,1.78,-2.84,0
CC(C)NCC(COc1ccc(cc1)NC(=O)C)O,Actives,266.336,31.637,1,2,4,5,8,0.75,0.51,-2.73,0
CC(C)NNC(=O)c1ccncc1,Actives,179.219,24.78,1,1,3,4,4,0.26,0.02,-2.44,0
CCCOc1ccccc1c2[nH]c(=O)c3c(n2)nn[nH]3,Actives,271.275,29.846,3,2,5,7,4,0.85,1.56,-3.32,0
CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c2ccccc2,Actives,309.445,42.396,2,0,2,2,7,4.17,4.15,-4.71,0
CC(C(=O)N1CCCC1C(=O)O)NC(CCc2ccccc2)C(=O)O,Actives,348.394,50.695,2,1,6,7,10,0.75,-0.03,-2.59,0
CCC(=O)N(c1ccccc1)C2CCN(CC2)CCc3ccccc3,Actives,336.471,42.259,3,0,2,3,9,3.62,4.12,-4.15,0
CC(CS)C(=O)N1CCCC1C(=O)O,Actives,217.286,27.721,1,0,3,4,5,0.89,1.02,-1.67,0
CCn1cc(c(=O)c2c1cc(c(c2)F)N3CCNCC3)C(=O)O,Actives,319.331,47.482,3,1,4,6,5,-0.78,-0.32,-2.5,0
CCN(c1ccccc1C)C(=O)C=CC,Actives,203.28,22.537,1,0,1,2,4,3.43,2.7,-2.76,0
CCN(CC)CC1COc2ccccc2O1,Actives,221.296,29.816,2,0,3,3,4,3.12,2.41,-1.57,0
CCN(CC)CCCC(C)Nc1cc(cc2c1nccc2)OC,Actives,315.453,46.067,2,1,3,4,9,4.34,4.26,-3.81,0
CCN(CC)CCCC(C)Nc1ccnc2c1ccc(c2)Cl,Actives,319.872,48.404,2,1,2,3,8,5.06,5.29,-4.29,1
CCN(CC)CCCC(C)Nc1c(cnc2c1ccc(c2)Cl)C,Actives,333.899,49.404,2,1,2,3,8,5.56,5.07,-4.63,1
CCN(CC)CC(C)(C)COC(=O)C(CO)c1ccccc1,Actives,307.428,37.238,1,1,4,4,10,3.39,3.26,-2.95,0
CC[N+](CC)(CC)CCOc1cccc(c1OCC[N+](CC)(CC)CC)OCC[N+](CC)(CC)CC,Actives,510.816,61.874,1,0,3,6,21,-5.4,2.01,-8.96,1
CCN(CC)CCNc1ccc(c2c1c(=O)c3ccccc3s2)C,Actives,340.483,49.429,3,1,2,3,6,5.19,4.73,-5.02,1
CCN(CC)CCNC(=O)c1ccc(cc1)N,Actives,235.325,30.406,1,1,2,4,7,1.42,1.42,-1.88,0
CCN(CC)CCOc1c(cccc1OC)CC=C,Actives,263.375,24.816,1,0,3,3,9,4.03,3.73,-3.12,0
CCN(CC)CCOC(=O)c1ccc(cc1)N,Actives,236.31,26.34,1,1,3,4,7,2.54,2.1,-1.53,0
CCN(CC)CCOC(=O)C(c1ccccc1)c2ccccc2,Actives,311.418,34.193,2,0,3,3,9,4.53,4.2,-4.38,0
CCN(CC)CCOC(=O)C(c1ccccc1)(c2ccccc2)O,Actives,327.417,42.24,2,1,4,4,9,3.76,3.45,-3.21,0
CCN(CC)C(=O)c1cccnc1,Actives,178.231,23.018,1,0,2,3,4,0.56,0.83,-0.23,0
CCN(CC)C(=O)C1CN(C2Cc3c[nH]c4c3c(ccc4)C2=C1)C,Actives,323.432,56.739,4,1,2,4,4,2.69,3.3,-3.08,0
CCOc1ccc2c3c1OC4C35CCN(C(C2)C5C=CC4O)C,Actives,313.391,58.863,5,1,4,4,2,1.51,1.72,-2.56,0
CCOc1ccc2c(c1)c(c3ccc(cc3n2)N)N,Actives,253.299,38.307,3,2,2,4,2,3.37,2.49,-3.57,0
CCOc1ccccc1OCC2CNCCO2,Actives,237.295,26.756,2,1,4,4,7,1.76,1.71,-2.28,0
CC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)NC2CCCCC2,Actives,324.396,32.469,2,0,4,6,8,2.25,1.72,-3.85,0
CC(=O)CC(c1ccccc1)c2c(c3ccccc3oc2=O)O,Actives,308.328,36.568,3,1,3,4,4,2.9,2.41,-3.81,0
CCOC(Cc1ccc(cc1)OCCc2ccc(cc2)OS(=O)(=O)C)C(=O)O,Actives,408.466,40.631,2,0,7,7,11,2.99,3.18,-5.05,0
CCOC(=O)C1(CCN(CC1)C)c2ccccc2,Actives,247.333,31.191,2,0,3,3,6,2.23,2.9,-2.36,0
CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N2Cc3ccccc3CC2C(=O)O,Actives,438.516,61.447,3,1,6,7,11,1.74,1.38,-4.72,0
CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N2CCCC2C(=O)O,Actives,376.447,49.445,2,1,6,7,12,0.67,0.09,-3.25,0
CC(=O)N1CCN(CC1)c2ccc(cc2)OCC3COC(O3)(Cn4ccnc4)c5ccc(cc5Cl)Cl,Actives,531.43,55.263,5,0,5,8,15,3.64,4.3,-4.77,1
CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)C(c3ccccc3)N)SC1)C(=O)O,Actives,405.426,47.108,3,1,7,9,8,-2.88,0.75,-3.44,0
CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)c3csc(n3)N)SC1)C(=O)O,Actives,455.468,42.877,3,1,9,12,9,0.14,0.13,-3.52,1
CN1C2CCC1C(C(C2)OC(=O)c3ccccc3)C(=O)OC,Actives,303.353,44.66,3,0,5,5,5,2.57,1.94,-1.77,0
CN1C2CCC1CC(C2)OC(=O)c3c[nH]c4c3cccc4,Actives,284.353,52.816,4,1,3,4,3,2.88,3.14,-2.3,0
CN1C2CCC1CC(C2)OC(=O)C(c3ccccc3)O,Actives,275.343,47.238,3,1,4,4,4,1.43,1.87,-1.66,0
C[N+]1(C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3)C,Actives,304.404,49.095,3,1,3,4,5,-3.02,-1.61,-4.78,0
C[n+]1c2cc(ccc2cc3c1cc(cc3)N)N,Actives,224.281,37.26,3,2,0,3,0,-2.62,-1.68,-5.19,0
CN1CCC23c4c5ccc(c4OC2C(C=CC3C1C5)O)O,Actives,285.338,58.113,5,2,4,4,0,0.57,0.99,-1.43,0
CN1CCC23c4c5ccc(c4OC2C(=O)CCC3(C1C5)O)O,Actives,301.337,57.785,5,2,5,5,0,-0.48,1.26,-1.05,0
CN1CCC23CCCCC2C1Cc4c3cc(cc4)O,Actives,257.371,54.019,4,1,2,2,1,3.53,3.29,-3.16,0
C[N+]1(CCc2cc(c(cc2C1Cc3ccc(c(c3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N+]4(CCc5cc(c(cc5C4Cc6ccc(c(c6)OC)OC)OC)OC)C,Actives,929.145,79.476,6,0,12,14,28,3.5,3.42,-7.63,2
CN1CC(C=C2C1Cc3c[nH]c4c3c2ccc4)C(=O)O,Actives,268.311,53.066,4,1,3,4,1,-0.38,1.68,-2.64,0
CN1CCCc2c1c(ccc2)O,Actives,163.216,27.162,2,1,1,2,0,2.3,2.03,-0.8,0
CN1CCC(=C2c3ccccc3C=Cc4c2cccc4)CC1,Actives,287.398,46.724,4,0,1,1,0,5.3,5.02,-4.31,1
CN1CCC(=C2c3ccccc3CCc4c2nccc4)CC1,Actives,290.402,50.348,4,0,2,2,1,3.56,3.67,-3.46,0
C[n+]1cccc(c1)OC(=O)N(C)C,Actives,181.212,14.065,1,0,2,4,3,-4.26,-3.08,-2.34,0
CN1CCN(CC1)C(c2ccccc2)c3ccccc3,Actives,266.381,33.444,3,0,2,2,5,3.8,3.55,-3.56,0
CN1CCN(CC1)CCCN2c3ccccc3Sc4c2cc(cc4)Cl,Actives,373.943,45.069,4,0,2,3,6,4.38,4.67,-4.53,0
Cn1c(nnn1)SCC2=C(N3C(C(C3=O)NC(=O)C(c4ccccc4)O)SC2)C(=O)O,Actives,462.505,53.417,4,1,8,11,8,0.11,-0.05,-2.91,1
CNC1=Nc2ccc(cc2C(=N(=O)C1)c3ccccc3)Cl,Actives,299.755,41.882,3,0,2,4,2,2.46,2.01,-4.18,0
CN(C)CCC=C1c2ccccc2CCc3c1cccc3,Actives,277.403,44.724,3,0,1,1,3,4.85,5.1,-4.79,0
CN(C)CCC=C1c2ccccc2Sc3c1cccc3,Actives,281.416,36.959,3,0,1,1,3,4.71,4.71,-5.33,0
CN(C)CCC=C1c2ccccc2Sc3c1cc(cc3)Cl,Actives,315.861,38.343,3,0,1,1,3,5.48,5.42,-5.94,1
CN(C)CCC(c1ccccc1)c2ccccn2,Actives,240.343,29.348,2,0,2,2,5,2.43,2.85,-2.8,0
C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C,Actives,258.486,31.154,0,0,0,2,11,-6.97,-2.79,-7.66,0
C[N+](C)(C)CCCCCC[N+](C)(C)C,Actives,202.38,23.154,0,0,0,2,7,-9.09,-3.64,-7.09,0
CN(C)CCCN1c2ccccc2CCc3c1cccc3,Actives,280.407,42.73,3,0,1,2,4,5.04,4.58,-3.61,1
CN(C)CCCN1c2ccccc2Sc3c1cc(cc3)Cl,Actives,318.865,36.349,3,0,1,2,4,5.3,5.26,-4.88,1
CN(C)CCN1c2ccccc2SC(CC1=O)c3ccccc3,Actives,326.457,40.869,3,0,2,3,4,3.66,3.13,-4.49,0
CN(C)CCN(Cc1ccccc1)c2ccccc2,Actives,254.37,32.587,2,0,1,2,6,4.25,3.78,-3.44,0
CN(C)CCOC(c1ccccc1)c2ccccc2,Actives,255.355,25.521,2,0,2,2,6,3.45,3.44,-3.51,0
CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C,Actives,223.292,17.161,1,0,2,4,4,-2.81,-1.65,-3.57,0
C[NH+]1CCc2cc(c3cc2C1Cc4ccc(cc4)Oc5c6c(cc(c5O)OC)CC[N+](C6Cc7ccc(c(c7)O3)O)(C)C)OC,Actives,610.739,81.587,7,3,4,8,2,4.41,2.8,-7.11,1
COc1cc2c(cc1OC)nc(nc2N)N3CCN(CC3)C(=O)c4ccco4,Actives,383.401,38.143,4,1,5,9,7,2.03,1.75,-2.75,0
COc1ccc2c(c1)c(ccn2)C(C3CC4CCN3CC4C=C)O,Actives,324.417,57.108,4,1,4,4,4,2.79,2.82,-2.99,0
COc1ccc(cc1OC)Cc2c3cc(c(cc3ccn2)OC)OC,Actives,339.385,27.484,3,0,5,5,6,3.78,4.19,-4.42,0
COc1ccccc1OCC(CO)O,Actives,198.216,20.19,1,2,4,4,5,0.1,0.76,-1.14,0
CON=C(c1ccco1)C(=O)NC2C3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O,Actives,424.386,44.339,3,0,8,12,9,0.23,-0.24,-3.18,1
C1(c2c(c3c([nH]2)c(ccc3)CC)CCO1)(CC(=O)O)CC,Drugs,287.354,45.143,3,1,3,4,4,3.43,3.39,-3.85,0
c1(c([nH]c(=O)[nH]1)C)C(=O)c2ccc(cc2)SC,Drugs,248.302,17.926,2,2,2,4,3,2.25,1.92,-3.56,0
c12c(c(c3c(c1O)C(=O)c4c(cccc4OC)C3=O)O)CC(CC2OC5CC(C(C(O5)C)OC6CCCCO6)N)(C(=O)CO)O,Drugs,627.636,81.449,6,5,13,13,18,1.76,2.06,-3.29,2
c1(c(cc(c(c1)Cl)N)OC)C(=O)NC2C(CN(CC2)CCCOc3ccc(cc3)F)OC,Drugs,465.945,48.129,3,1,5,7,12,3.81,2.92,-4.56,0
N1(C(CCC1)C(=O)NC(Cc2ccccc2)C(=O)O)C(=O)C(CSC(=O)C)C,Drugs,406.497,48.305,2,0,5,7,12,2.53,1.42,-3.56,0
N(C(C(=O)NCCCCNCCCN)O)C(=O)CCCCCCNC(=N)N,Drugs,387.521,43.576,0,4,8,10,20,-2.72,-0.89,-3.47,0
C1(C(C(C(O1)OCC)O)OCCC)C(OCc2ccc(cc2)Cl)COCc3ccc(cc3)Cl,Drugs,499.423,48.054,3,1,6,6,14,5.37,4.71,-5.59,1
c12c(ccc(c1[nH]c(=O)cc2)O)C(C(NC(C)C)CC)O,Drugs,290.358,44.798,2,4,4,5,5,0.66,1.27,-2.95,0
C12C(C(=O)N1C(=C(CO2)CSc3n(nnn3)CCO)C(=O)O)(NC(=O)CSC(F)F)OC,Drugs,496.468,46.568,3,1,10,13,12,-1.24,-0.6,-2.6,1
C1(C(C2C(O1)COP(=O)(O2)O)OC(=O)CCC)n3c4c(nc3)c(ncn4)NC(=O)CCC,Drugs,469.386,51.17,4,0,11,13,9,0.74,0.59,-2.48,1
C(=O)(CCCCCNC(=O)C)O,Drugs,173.21,22.254,0,0,3,4,7,-0.38,0.31,-1.54,0
N(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)(CC(=O)O)CC(=O)O,Drugs,393.347,51.755,0,0,13,13,16,-2.91,-1.34,-1.98,1
c1(c(cc(cc1)Cl)Cl)C(=C(n2ccnc2)C)OCCOc3ccc(cc3)Cl,Drugs,423.719,39.345,3,0,3,4,7,6.06,5.86,-5.69,1
C123c4c(ccc(c4)OC)CC(C1CCCC2)N(CC3)C,Drugs,271.397,51.769,4,0,2,2,2,3.95,3.75,-4.51,0
C(C[N+]#[C-])(OC)(C)C,Drugs,113.158,11.089,0,0,1,2,2,0.3,1.84,-2.48,0
C(c1c(c(cc(c1)SC(Sc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)(C)C)C(C)(C)C)O)(C)(C)C,Drugs,516.844,59.443,2,2,2,2,8,10.97,8.92,-7.09,2
c1(cc(ccc1)NC(=O)C(=O)O)c2[nH]nnn2,Drugs,233.184,19.526,2,1,6,8,4,-0.59,-0.22,-3.23,0
c12c([n-]c(n1)S(=O)Cc3c(c(ccn3)OCCCOC)C)cccc2,Drugs,358.436,34.531,3,0,6,6,8,0.05,1.84,-2.97,0
c1(cccnc1)C(=O)NCCO[N+](=O)[O-],Drugs,211.175,26.915,1,0,5,7,6,-1.8,0,-2.26,0
c12c(n(c(=O)n(c1=O)CCCCC(=O)C)C)ncn2C,Drugs,278.307,25.718,2,0,4,7,5,0.12,0.08,-1.73,0
[Tc-]123(=O)N(C(=O)CN1C(=O)CS2)CC(=O)N3CC(=O)O,Drugs,373.24,36.231,3,0,7,9,2,-0.11,-1.13,-1.23,0
c1(nc(nc(n1)N)N)c2c(ccc(c2)Cl)Cl,Drugs,256.091,19.228,2,2,3,5,1,2.22,2.09,-2.69,0
N1(CCOCC1)C(=O)NCCNCC(COc2ccc(cc2)O)O,Drugs,339.387,36.451,2,3,6,8,12,0.43,-0.31,-2.01,0
C(=CCN1CCCC1)(c2nc(ccc2)C=CC(=O)O)c3ccc(cc3)C,Drugs,348.438,45.067,3,0,4,4,7,1.46,4.29,-4.52,0
c1(cc(ccc1C)C(CNCCOc2c(cccc2)OC)O)S(=O)(=O)N,Drugs,380.46,37.268,2,2,7,7,9,1.06,1.4,-3.59,0
S1(=O)(=O)CCN(CN1)CN2CCS(=O)(=O)NC2,Drugs,284.358,17.853,2,0,8,8,6,-0.09,-2.07,-1.23,0
C12C3C(C4(C(=CC(=O)C=C4)CC3)C)(C(CC1(C(C(C2)C)(C(=O)COC(=O)CCCCCCCCCCCCCCC)O)C)O)F,Drugs,630.87,101.02,4,2,6,6,18,9.73,7.2,-6.74,2
C1(C(C(C(C(=O)OC(C(C(C(N(CC(CC1(C)O)C)C)C)O)(C)O)CC)C)OC2CC(C(C(O2)C)O)(OC)C)C)OC3C(C(CC(O3)C)N(C)C)O,Drugs,748.985,97.629,3,5,14,14,28,2.64,2.99,-3.15,2
c1(c2c([nH]c1)cccc2)CC3NC(=O)C(NC(=O)C(CSSCC(NC(=O)C(NC(=O)C(NC3=O)CCCCN)C(C)C)C(=O)NC(C(C)O)C(=O)N)NC(=O)C(Cc4cc5c(cc4)cccc5)N)Cc6ccc(cc6)O,Drugs,1096.33,149.298,6,5,12,21,25,3.4,1.87,-5.36,2
c1(ccc(cc1)CC(C)C)C(C(=O)O)C,Drugs,206.281,26.721,1,0,2,2,4,3.68,3.5,-3.46,0
c12c(c(c(c(c1C)OC)CC=C(CCC(=O)OCCN3CCOCC3)C)O)C(=O)OC2,Drugs,433.495,40.801,3,1,8,8,13,2.98,2.17,-3.67,0
O(P(=O)(OCC[N+](C)(C)C)O)CCCCCCCCCCCCCCCC,Drugs,408.576,50.351,0,0,4,5,20,3.54,2.31,-6.05,0
C(C(OC(F)F)F)(F)(F)F,Drugs,168.038,15.474,0,0,1,1,3,1.32,2.19,-1.66,0
c12n(cc(c(=O)c1cc(c(n2)N3CCC(C3)N)F)C(=O)O)c4c(cc(cc4)F)F,Drugs,404.343,56.572,4,1,5,7,4,-0.39,0.82,-3.69,0
c12c(ncn1COC(CO)CO)c(nc(n2)N)O,Drugs,255.231,21.789,2,4,7,9,5,-0.85,-1.38,-1.24,0
c1(c(c(c(c(c1I)C(=O)NCCO)I)C(=O)NCC(CO)O)I)N(CC(CO)O)C(=O)C,Drugs,791.112,56.151,1,5,8,11,14,-2.31,-2.51,-3.14,2
C(=CCCCCC(=O)O)CC=CCC=CCCCCC,Drugs,278.43,36.719,0,0,2,2,13,6.82,6.59,-6.03,1
c1(c(cc(c(c1)Cl)N)OCC)C(=O)NCC2CN(CCO2)Cc3ccc(cc3)F,Drugs,421.893,42.082,3,1,4,6,10,3.44,3.14,-4.29,0
c1(ccc(cc1)CCN(CCOc2ccc(cc2)NS(=O)(=O)C)C)NS(=O)(=O)C,Drugs,441.567,41.041,2,0,6,8,11,1.99,2.17,-4.34,0
c1(c(noc1CC(=O)O)c2ccc(cc2)OC)c3ccc(cc3)OC,Drugs,339.342,34.258,3,0,5,6,6,2.51,3.56,-3.84,0
C12(C(C(=CC=C3C(=C)C(CC(C3)O)O)CCC1)CCC2C(CCCC(C(F)(F)F)(C(F)(F)F)O)C)C,Drugs,524.579,81.151,3,3,3,3,11,6.58,5.51,-5.39,2
C123C4OC(C(C1CCC(C2CCC(O4)(OO3)C)C)C)OCC,Drugs,312.401,58.235,4,0,5,5,4,3.44,3.52,-3.04,0
C(C(=O)O)(CCC(=O)N)N,Drugs,146.145,18.403,0,1,4,5,4,-3.37,-3.32,-0.17,0
N12C(C(=O)NC(C(=O)OC(C(C(=O)NC(C(=O)N3C(C(=O)N(C(C1=O)Cc4ccc(cc4)N(C)C)C)CCC3)CC)NC(=O)c5c(cccn5)O)C)c6ccccc6)CC(=O)C(C2)CSC7C8CCN(C7)CC8,Drugs,1022.22,146.417,8,1,12,19,18,7.21,2.99,-4.39,3
c1(cc(ccc1)NC(=O)C(=O)OCCCC)c2[nH]nnn2,Drugs,289.29,22.276,2,1,6,8,8,2.03,1.78,-3.7,0
N1(N=C(CC1=O)C)c2ccccc2,Drugs,174.199,26.728,2,0,2,3,1,1.33,0.54,-2.27,0
[Ga](O[N+](=O)[O-])(O[N+](=O)[O-])O[N+](=O)[O-],Drugs,255.738,18.012,0,0,10,12,6,-7.75,,,1
n1(c(=O)nc(cc1)N)CC(OCP(=O)(O)O)CO,Drugs,279.187,22.679,1,2,7,9,6,-2.39,-2.15,-1.36,0
C1(CC(C(O1)CO)N=[N+]=[N-])n2c(=O)[nH]c(=O)c(c2)C,Drugs,267.242,29.855,2,2,6,9,4,0.04,-0.11,-1.23,0
C(Cc1cnc[nH]1)([N-]C(=O)CCN)C(=O)O,Drugs,225.225,19.605,1,2,5,7,7,-3.8,-3.05,-0.86,0
C1(=C(C(=O)C(=C(C1=O)C)C)C)C(c2ccccc2)CCCCCC(=O)O,Drugs,354.439,46.065,2,0,4,4,8,4.95,3.35,-5.01,0
C1(CCC(CC1)C(C)C)C(=O)NC(Cc2ccccc2)C(=O)O,Drugs,317.423,43.256,2,0,3,4,9,4.3,3.59,-4.57,0
C12(c3c(cc(c(c3)S(=O)(=O)O)C(C)C)CCC1C(CCC2)(C(=O)O)C)C,Drugs,380.499,55.41,3,0,5,5,3,3.31,1.5,-4.95,0
c12c(ccc(c1)CC(=O)O)OCc3c(cccc3)C2=CCCN(C)C,Drugs,337.412,45.49,3,0,4,4,5,1.09,3.99,-4.05,0
C1(C(=C(NC(=C1C(=O)OCCN(c2ccccc2)Cc3ccccc3)C)C)P4(=O)OCC(CO4)(C)C)c5cc(ccc5)[N+](=O)[O-],Drugs,631.655,83.785,5,0,8,10,11,6.96,5.35,-6.4,2
c1(ccc(cc1)C=CC(=O)O)Cn2ccnc2,Drugs,228.247,19.066,2,0,3,4,4,1.6,1.76,-2.74,0
n1(c(nnn1)CCCCOc2cc3c(cc2)NC(=O)CC3)C4CCCCC4,Drugs,369.461,52.854,4,0,5,7,10,3.53,3.38,-4.07,0
c1(cc(c(cc1)OC)OC)CCNCC(c2ccc(cc2)O)O,Drugs,317.38,33.305,2,3,5,5,8,1.67,2.23,-3.75,0
C(C1CC1)(C2CC2)NC3=NCCO3,Drugs,180.247,29.095,3,0,3,3,4,1.42,1.43,-2.13,0
c1(ccc(cc1)I)CC(NC(C)C)C,Drugs,303.183,26.968,1,1,1,1,4,3.85,3.57,-4.78,0
c12c(c(c(nc1)C)O)COC2c3ccc(cc3)Cl,Drugs,261.703,35.106,3,1,3,3,1,3.14,2.8,-2.56,0
C1(C(N(C1=O)S(=O)(=O)O)COC(=O)N)NC(=O)C(=NOCC(=O)O)c2nc(sc2)N,Drugs,466.406,39.73,2,1,12,16,11,-1.25,-1.34,-3.18,1
C1(C2(C(CC1)C3C(C(C2)O)(C4(C(=CC(=O)C(=C4)Br)C(C3)F)C)F)C)(C(=O)COC(=O)C)OC(=O)C,Drugs,559.394,74.97,4,1,7,7,6,3.25,3.05,-4.52,1
C(c1ccccc1)(OC(=O)c2cccnc2)C(=O)OC3CC(CC(C3)C)(C)C,Drugs,381.465,49.566,3,0,5,5,9,5.59,4.65,-4.84,1
c12c([nH]c(n1)S(=O)Cc3c(c(c(cn3)C)OC)C)ccc(c2)OC,Drugs,345.417,27.781,3,1,5,6,5,2.57,1.66,-2.99,0
C1(C(C(C(C(O1)CO)O)O*)NC(=O)C)OC2C(OC(C(C2O)O)O*)C(=O)O,Drugs,395.316,52.427,2,4,14,13,16,-4.13,,,1
c12c(cccc1C=CC2)OCC3CNCCO3,Drugs,231.29,33.709,3,1,3,3,5,2.2,1.98,-3.14,0
c12n3c(c(c1C(=O)O)C)cc4nc(cc5n(c(cc6nc(c2CC(=O)O)C(C6C)CCC(=O)O)c(c5C=C)C)[Co+]3)C(=C4CC)C,Drugs,653.59,93.993,6,0,8,10,8,8.27,,,2
c1(c(cc(cc1)C(C(=O)O)C)F)c2ccccc2,Drugs,244.261,32.169,2,0,2,2,3,3.75,3.57,-3.99,0
c1(cc(c(=O)[nH]c1C)C#N)c2ccncc2,Drugs,211.219,27.984,2,1,3,4,1,-0.03,1.04,-3,0
c12c(n(c(=O)n(c1=O)C)C)ncn2CC3OCCO3,Drugs,266.253,18.89,3,0,5,8,3,-0.42,-0.94,-1.26,0
C12(C3C(C4(C(C(=C(C(C4)OC(=O)C(C(c5ccccc5)NC(=O)OC(C)(C)C)O)C)C(C(=O)C3(C(CC1OC2)O)C)O)(C)C)O)OC(=O)c6ccccc6)OC(=O)C,Drugs,807.879,112.4,6,4,14,15,14,4.08,2.59,-4.8,2
C(=NC#N)(Nc1ccncc1)NC(C(C)(C)C)C,Drugs,245.324,31.508,1,0,4,5,5,1.91,2.46,-3.29,0
C1(OC(C(C(C1)O)NC(=O)C)C(C(CO)O)O)(OC2C(C(OC(C2O)OC3C(OC(C(C3O)O)OCC(C(C=CCCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCC)CO)CO)OC4C(C(C(C(O4)CO)O)OC5OC(C(C(C5O)O)O)CO)NC(=O)C)C(=O)O,Drugs,1546.82,200.296,5,16,31,34,81,4.7,2.12,-3.9,3
c12c(c(c3c(c1O)C(=O)c4c(c(ccc4)OC)C3=O)O)C(CC(C2)(C(=O)C)O)OC5CC(C(C(O5)C)O)N,Drugs,527.52,72.605,5,5,11,11,9,0.84,1.68,-2.9,2
c12c(c[nH]c1cccc2)C(=O)OC3CC4N(C(C3)CC4)C,Drugs,284.353,52.816,4,1,3,4,3,2.88,3.14,-2.3,0
c1(c2c([nH]c1)cccc2)CC(NC(=O)C(Cc3cnc[nH]3)NC(=O)C4CCC(=O)N4)C(=O)NC(C(=O)NC(Cc5ccc(cc5)O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N6C(CCC6)C(=O)NCC)CCCNC(=N)N)CC(C)C)CC(C)C)CO,Drugs,1209.4,148.115,6,5,16,28,46,-0.99,0.93,-4.53,2
c12c(c(c3c(c1O)C(=O)c4c(cccc4)C3=O)O)CC(CC2OC5CC(C(CO5)O)O)(C(=O)C)N,Drugs,483.467,70.558,5,5,10,10,8,0.03,1.4,-2.62,0
N1(Cc2c(scc2)CC1)C(c3c(cccc3)Cl)C(=O)OC,Drugs,321.822,35.978,3,0,3,3,4,4.21,3.84,-4.42,0
c12n(cc(c(=O)c1cc(c(n2)N3CC(CC3)N)F)C(=O)O)c4c(cc(cc4)F)F,Drugs,404.343,56.572,4,1,5,7,4,-0.39,0.82,-3.69,0
c12c(cn(c1ccc(c2)NC(=O)OC3CCCC3)C)Cc4c(cc(cc4)C(=O)NS(=O)(=O)c5c(cccc5)C)OC,Drugs,575.676,56.942,5,0,6,9,12,7.09,4.84,-5.79,2
c1(c2c(ccc1)cccc2)OC(c3cccs3)CCNC,Drugs,297.416,38.983,3,1,2,2,6,4.26,4.72,-5.02,0
n1(c2c(nc1)c(=O)[nH]cn2)C3OC(CC3)CO,Drugs,236.227,26.593,3,2,5,7,3,-1.92,-1.26,-1.56,0
C1(=C2CCN(CC2)C(=O)OCC)c3c(cc(cc3)Cl)CCc4c1nccc4,Drugs,382.883,52.201,4,0,3,4,4,5.05,4.22,-4.4,1
C1(C(C(CC(O1)C)N(C)C)OC(=O)C)OC2C(C(C(C(=O)OC(C(C(C(C(=O)C(CC2(C)O)C)C)O)(C)O)CC)C)OC3CC(C(C(O3)C)O)(OC)C)C,Drugs,775.964,94.003,3,4,15,15,27,2.46,2.91,-3.5,2
C(CO)(CO)(CO)N,Drugs,121.135,16.147,0,4,4,4,3,-0.94,-2.04,0.77,0
C12C(CC(C=C1C=CC(C2CCC3CC(CC(=O)O3)O)C)C)OC(=O)C(CC)(C)C,Drugs,418.566,63.985,3,1,5,5,10,4.48,4.51,-4.56,0
c1(c(nc2n1cc(cc2)C)c3ccc(cc3)C)CC(=O)N(C)C,Drugs,307.39,32.645,3,0,2,4,4,3.03,3.15,-3.97,0
C1(Oc2c(cccc2)C(=O)O1)(Oc3c(cccc3)OC)C,Drugs,286.279,23.114,3,0,5,5,3,3.44,3.17,-4.08,0
N1(C(CSC1)C(=O)O)C(=O)C2NC(=O)CC2,Drugs,244.269,25.631,2,0,4,6,7,-0.14,-1.13,-1.1,0
c12n(cnc1cnc(n2)N)CCC(COC(=O)C)COC(=O)C,Drugs,321.332,25.539,2,1,7,9,9,0.08,0.13,-2.4,0
c12c(sc(n1)N)CC(CC2)NCCC,Drugs,211.328,28.372,2,2,2,3,3,1.17,2.18,-3.18,0
n12c(c(ccc1)C)ncc(c2=O)c3nnn[nH]3,Drugs,228.21,27.342,3,1,5,7,1,0.57,0.77,-2,0
c1(cc(ncc1)OCC=CCNC(=O)CS(=O)Cc2ccco2)CN3CCCCC3,Drugs,431.549,36.316,3,0,5,7,14,1.8,2.58,-3.25,0
N1(C(CCC1)C(=O)NC(C(=O)N)C)C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(Cc2ccc(cc2)O)NC(=O)C(NC(=O)C(NC(=O)C(Cc3ccc(cc3)Cl)NC(=O)C(Cc4cc5c(cc4)cccc5)NC(=O)C)Cc6cccnc6)CO)CCCCNC(=NCC)NCC)CC(C)C)CCCCNC(=NCC)NCC,Drugs,1570.32,196.521,6,2,20,31,59,5.04,3.39,-5.46,3
c12c(c(=O)c(cn1C3CC3)C(=O)O)c(c(c(c2F)N4CC(NC(C4)C)C)F)N,Drugs,392.4,64.077,4,2,4,7,5,-0.6,0.05,-3.55,0
c12c(c(c3c(c1O)C(=O)c4c(c(ccc4)OC)C3=O)O)C(CC(C2)(C(=O)CO)O)OC5CC(C(C(O5)C)O)N,Drugs,543.519,74.652,5,6,12,12,10,0.32,1.41,-2.64,3
C12C3C(C4(C(CC3)NC(=O)C=C4)C)CCC1(C(CC2)C(=O)NC(C)(C)C)C,Drugs,372.544,70.07,4,0,2,4,3,3.01,3.53,-5.28,0
C12C(C(CC(O1)(CC(CC(C(CCC(CC(CC(=O)OC(C(C(C(C=CC=CC=CC=CC=CC=CC=CC(C2)OC3C(C(C(C(O3)C)O)N)O)C)O)C)C)O)O)O)O)O)O)O)C(=O)O,Drugs,924.079,134.555,3,11,18,18,22,-3.65,-0.48,-4.04,3
C1(=C(N(S(=O)(=O)c2c1cccc2)C)C(=O)Nc3ccccn3)OC(=O)C(C)(C)C,Drugs,415.464,46.749,3,0,7,8,6,3.57,3.26,-4.07,0
c12c(cc(cc1)C#Cc3ccc(cn3)C(=O)OCC)C(CCS2)(C)C,Drugs,351.463,41.373,3,0,3,3,3,6.07,5.15,-5.67,1
N12C(C(C1=O)C(C)O)C(C(=C2C(=O)O)SC3Cn4[n+](cnc4)C3)C,Drugs,351.402,52.712,4,1,5,8,4,-6.35,-1.97,-2.37,0
N1(C(=O)C(=C(C1)C)CC)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCC(CC3)C,Drugs,490.617,47.867,3,0,5,9,14,3.96,2.81,-4.11,0
C12(CC3CC(C1)CC(C2)C3)c4c(ccc(c4)c5cc6c(cc5)cc(cc6)C(=O)O)OC,Drugs,412.52,70.438,6,0,3,3,4,9.15,5.9,-8.02,1
N12C(CS[Tc]1(=O)SCC(NCC2)C(=O)OCC)C(=O)OCC,Drugs,435.438,40.181,2,1,8,7,9,2.01,0.14,-2.31,0
c1(ccc(cc1)N)S(=O)(=O)N(c2ncccn2)[Ag],Drugs,357.138,25.423,2,1,5,6,3,-1.32,0.19,-1.66,0
C1(C(=O)NC(=O)S1)Cc2ccc(cc2)OCCc3ccc(cn3)CC,Drugs,356.44,34.867,3,0,4,5,7,3.53,3.16,-4.9,0
C1(=C(N(S(=O)(=O)c2c1cccc2)C)C(=O)Nc3ccccn3)OC(=O)C=Cc4ccccc4,Drugs,461.491,50.751,4,0,7,8,7,4.42,4.58,-5.31,0
c1(n(c(cc1)CC(=O)NCC(=O)Oc2c(cccc2)OC)C)C(=O)c3ccc(cc3)C,Drugs,420.458,40.936,3,0,5,7,10,2.67,3.43,-5.31,0
c1(c(cc(cc1)[N+](=O)[O-])C(=O)c2c(cccc2)Cl)n3c(ncc3)CN(CC)CC,Drugs,412.869,43.832,3,0,5,7,8,4.4,4.21,-4.73,0
C(c1ccccc1)(c2ccccc2)(C(=O)OC3CC4[N+](C(C3)CC4)(CCF)C)O,Drugs,398.49,62.21,4,1,3,4,7,-1.3,1.84,-6.23,0
c1(c(cc(cc1)F)F)C(Cn2cncn2)(Cn3cncn3)O,Drugs,306.271,30.079,3,1,5,7,5,-0.44,0.57,-2.33,0
N1(CCN(CC1)CC(CO)O)c2ccccc2,Drugs,236.31,33.679,2,2,3,4,6,1.33,0.63,-0.39,0
C1(C2(C(CC1)C3C(C(C2)O)C4(C(=CC(=O)CC4)CC3)C)C)(C(=O)COC(=O)C)OC(=O)CC,Drugs,460.56,71.329,4,1,7,7,8,3.49,3.26,-4.94,0
c1(c2c([nH]c1)cccc2)CC3NC(=O)C(NC(=O)C(CSSCC(NC(=O)C(NC(=O)C(NC3=O)CCCCN)C(C)O)C(=O)NC(C(C)O)CO)NC(=O)C(Cc4ccccc4)N)Cc5ccccc5,Drugs,1019.24,136.749,5,6,12,20,25,2.51,0.43,-4.93,3
c1(c(c(c(c(c1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)N(C(=O)CO)CCO,Drugs,807.111,56.198,1,6,9,12,15,-2.73,-2.97,-2.89,3
C(Cc1cccnc1)(P(=O)(O)O)(P(=O)(O)O)O,Drugs,283.112,27.027,1,1,8,8,4,-2.62,-0.74,-1.41,0
c12c(nc(nc1N)N(CCCNC(=O)C3CCCO3)C)cc(c(c2)OC)OC,Drugs,389.449,41.118,3,1,6,9,10,2.55,1.52,-3.13,0
c12c(c(cc3c1cc(cc3Cl)Cl)C(CCN(CCCC)CCCC)O)ccc(c2)C(F)(F)F,Drugs,500.423,66.878,3,1,2,2,11,9.31,7.34,-6.67,2
c12c(c(=O)c(co1)c3ccccc3)ccc(c2)OC(C)C,Drugs,280.318,36.646,3,0,2,3,3,3.92,4.39,-4.8,0
C(=O)(CCCCCCCC(=O)O)O,Drugs,188.221,25.438,0,0,4,4,8,1.56,1.37,-1.93,0
NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(Cc2ccc(cc2)O)N)C)CC(=O)O)C)C(CC)C)C(C)O)CC(=O)N)CO)Cc3ccc(cc3)O)CCCNC(=N)N)CCCCN)C(C)C)CC(C)C)CCC(=O)N)CC(C)C)CO)C)CCCNC(=N)N)CCCCN)CC(C)C)CC(C)C)CCC(=O)N)CC(=O)O)C(CC)C)CCSC)CO)CCCNC(=N)N,Drugs,3357.88,390.691,3,12,54,86,146,0,-0.47,-4.72,3
c1(cc(cc(c1)Cn2cncn2)C(C)(C)C#N)C(C)(C)C#N,Drugs,293.366,31.441,2,0,4,5,4,1.48,2.32,-3.65,0
c1(cccnc1)C2CCCCN2,Drugs,162.232,28.489,2,1,2,2,3,1,0.89,-1.22,0
c12c(c(=O)n3c(c1)-c4c(cc5c(n4)ccc(c5CN(C)C)O)C3)COC(=O)C2(CC)O,Drugs,421.446,63.75,5,2,7,8,3,0.73,1.83,-2.7,0
C12C(C(CC1)C(C=CC(C3CC3)O)C)(CCCC2=CC=C4C(=C)C(CC(C4)O)O)C,Drugs,412.605,75.141,4,3,3,3,8,5.27,4.61,-4.52,1
c12c3cccc1[nH]cc2CC4C3CC(CN4CCC)CSC,Drugs,314.489,53.332,4,1,1,2,4,4.4,4.19,-5.73,0
C1(c2c(cc(cc2)Cl)S(=O)(=O)N(c3c1cccc3)C)NCCCCCCC(=O)O,Drugs,436.953,62.087,3,1,5,6,8,1.52,2.09,-5.03,0
C(CCC)(CCC)C(=O)O,Drugs,144.211,19.719,0,0,2,2,5,2.76,2.54,-1.77,0
C1(C(=C(NC(=C1C(=O)OC)C)C)C(=O)OC(C)C)c2c3c(ccc2)non3,Drugs,371.387,48.386,3,0,7,8,6,3.92,3.01,-3.21,0
C(=C(c1ccccc1)CCCl)(c2ccc(cc2)OCCN(C)C)c3ccccc3,Drugs,405.959,49.51,3,0,2,2,9,6.53,6.28,-6.01,1
C12=C3C(=CC(=O)CC3)CCC1C4C(CC2c5ccc(cc5)N(C)C)(C(CC4)(C#CC)O)C,Drugs,429.594,71.25,5,1,2,3,3,4.65,5.33,-5.1,0
c12c(c[nH]c1ccc(c2)CCS(=O)(=O)NC)C3CCN(CC3)C,Drugs,335.465,44.839,3,1,4,5,7,1.7,1.86,-3.46,0
c1(c(c(ccc1)C)C)C(c2c[nH]cn2)C,Drugs,200.28,17.347,2,1,1,2,2,3.11,3.29,-3.08,0
c12c(ncn1COCCOC(=O)C(C(C)C)N)c(=O)[nH]c(n2)N,Drugs,324.336,25.17,2,3,7,10,8,-1.22,-0.98,-1.96,0
c12c(cc(c(c1)OC)OC)CC(C2=O)CC3CCN(CC3)Cc4ccccc4,Drugs,379.492,40.49,4,0,4,4,9,4.6,4.14,-4.93,0
c1(cc(c(cc1)OC)OC)C(=O)NCc2ccc(cc2)OCCN(C)C,Drugs,358.432,30.4,2,0,5,6,10,2.73,2.41,-4.14,0
c1(c(c(c(c(c1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)N(CC(COC)O)C(=O)C,Drugs,835.165,59.948,1,5,9,12,16,-2.47,-2.35,-3.27,2
C12N3C(CC(C1)C(=O)C3)CC(C2)OC(=O)c4c5c([nH]c4)cccc5,Drugs,324.374,59.488,5,1,4,5,3,2.34,2.41,-3.1,0
c12n3c(c(c(=O)c1cc(c(c2)N4CCN(CC4)Cc5c(oc(=O)o5)C)F)C(=O)O)SC3C,Drugs,461.465,41.174,5,0,5,9,6,-0.93,1.77,-2.9,0
c12n3c(c(c(=O)c1cc(c(c2)N4CCNCC4)F)C(=O)O)SC3C,Drugs,349.381,50.092,4,1,4,6,4,-0.7,0.04,-2.56,0
C12(C3CCN(C1)CC3)CSC(O2)C,Drugs,199.314,36.502,3,0,2,2,1,1.14,1.46,-1.93,0
C1(C(CC(C(C1O)OC2OC(C(C(C2O)N)O)CN)N)NC(=O)C(CCN)O)OC3OC(C(C(C3O)N)O)CO,Drugs,584.618,79.582,3,12,17,18,25,-6.25,-3.25,-0.78,3
N12C(C(C1=O)NC(=O)C(=NOC)c3nsc(n3)N)SCC(=C2C(=O)O)Cn4c5[n+](cc4)nccc5,Drugs,516.536,56.686,5,1,9,14,8,-2.9,-1.37,-3.7,2
N12C(C(C1=O)NC(=O)C(=CCC)c3csc(n3)N)SCC(=C2C(=O)OCOC(=O)C(C)(C)C)COC(=O)N,Drugs,567.637,47.084,3,1,9,13,14,0.49,2.15,-4.78,2
c12c(nc([nH]1)S(=O)Cc3c(c(ccn3)OC)OC)cc(cc2)OC(F)F,Drugs,383.371,28.387,3,1,6,7,7,2.11,2.11,-2.89,0
C(c1c(ccc(c1)C)O)(c2ccccc2)CCN(C(C)C)C(C)C,Drugs,325.488,41.021,2,1,2,2,7,5.24,5.39,-4.8,1
C123C4C(C(C(C1N(c5c2cc(c(c5)OC)C6(c7c(c8c([nH]7)cccc8)CCN9CC(C6)CC(C9)(CC)O)C(=O)OC)C=O)(C(=O)OC)O)OC(=O)C)(C=CCN4CC3)CC,Drugs,824.958,135.152,9,3,12,14,13,4.04,3.36,-4.48,2
N1(c2c(cccc2)Sc3c1cccc3)CCCN(C)C,Drugs,284.42,34.965,3,0,1,2,4,4.4,4.72,-4.14,0
N1(C(CCC1)C(=O)NC(C(=O)N)C)C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(Cc2ccc(cc2)O)NC(=O)C(NC(=O)C(Cc3cccnc3)NC(=O)C(Cc4ccc(cc4)Cl)NC(=O)C(Cc5cc6c(cc5)cccc6)NC(=O)C)CO)CCCNC(=O)N)CC(C)C)CCCNC(=N)N,Drugs,1431.04,173.187,6,3,18,31,51,-0.4,1.33,-5.32,2
C1(Cc2c(cccc2)C1)N(C(=O)C(NC(CCc3ccccc3)C(=O)OCC)C)CC(=O)O,Drugs,452.543,62.447,3,1,6,7,13,2.45,1.66,-4.95,0
C1(c2c(cc(cc2)C#N)CO1)(c3ccc(cc3)F)CCCN(C)C,Drugs,324.392,45.402,3,0,3,3,5,3.13,3.58,-4.72,0
c1(c2c(c(c3c1cccc3)C=NNC4=NCCN4)cccc2)C=NNC5=NCCN5,Drugs,398.464,56.328,5,0,8,8,6,2.11,1.24,-4.21,0
c1(c2n(nc1C(C)C)cccc2)C(=O)C(C)C,Drugs,230.306,35.332,2,0,2,3,3,3.25,3.35,-3.1,0
c12n(cc(c(=O)c1cc(c(c2)N3CCN(CC3)CC)F)C(=O)O)C4CC4,Drugs,359.395,57.339,4,0,4,6,6,0.38,0.6,-2.76,0
c1(cc(c(cc1)O)O)C(C(C(=O)O)N)O,Drugs,213.187,27.368,1,4,6,6,3,-2.48,-2.42,-1.16,0
c1(ccccc1)C(CNC(CO)(C)C)O,Drugs,209.285,29.959,1,3,3,3,5,0.81,0.93,-1.4,0
c12c3c(c(cc1c(=O)c(cn2C(CC3)C)C(=O)O)F)N4CCC(CC4)O,Drugs,360.38,62.666,4,1,4,6,6,1.3,0.9,-2.76,0
c12c(cc(s1)S(=O)(=O)N)C(CC(S2(=O)=O)C)NCC,Drugs,324.443,33.012,2,1,6,6,3,-0.43,-0.5,-2.67,0
N1(C(C(C(C(C1)O)O)O)CO)CCCC,Drugs,219.278,33.908,1,4,5,5,6,0.91,-1.14,0.18,0
C(NC1CCCCCC1)(P(=O)(O)O)P(=O)(O)O,Drugs,287.187,31.217,1,1,7,7,7,0.25,-0.06,-1.33,0
c12c(cc(s1)Cl)S(=O)(=O)N(C(=C2O)C(=O)Nc3ccccn3)C,Drugs,371.821,38.112,3,0,6,7,3,2.34,3.08,-3.94,0
C1(C2CC(C1(C)C)CC2)(NC)C,Drugs,167.291,32.863,2,1,1,1,1,2.82,3.13,-3.12,0
C(=O)(C(NC(=O)C(NC(=O)C(NC(=O)C(CO)N)CC(C)C)CCCNC(=N)N)CCCNC(=N)N)NC(C(=O)NC(C(=O)NC1CSSCC(NC(=O)CNC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)CNC(=O)C(NC1=O)Cc2ccccc2)CCCNC(=N)N)CCSC)CC(=O)O)CCCNC(=N)N)C(CC)C)C)CCC(=O)N)CO)CC(C)C)C(=O)NC(C(=O)NC(C(=O)NC(Cc3ccccc3)C(=O)NC(C(=O)NC(Cc4ccc(cc4)O)C(=O)O)CCCNC(=N)N)CO)CC(=O)N)CO)CO,Drugs,3080.45,364.938,4,12,55,84,103,0,-1.2,-4.47,3
S(=O)(=O)(CCCNC(=O)C)O,Drugs,181.211,16.599,0,0,4,5,5,-2.47,-1.79,-0.96,0
C1(C(=C(NC(=C1C(=O)OC(C)C)C)N)C(=O)OC2CN(C2)C(c3ccccc3)c4ccccc4)c5cc(ccc5)[N+](=O)[O-],Drugs,582.646,69.383,5,0,9,10,11,6.96,5.12,-5.87,2
c1(c2[nH]c(cc2)c(c3nc(c(c4[nH]c(c(c5nc1CC5)c6cc(ccc6)O)cc4)c7cc(ccc7)O)C=C3)c8cc(ccc8)O)c9cc(ccc9)O,Drugs,680.749,101.032,9,6,6,8,4,12.13,,,3
C1(C(C(CC1O)O)CC=CCCCC(=O)OC(C)C)CCC(=O)CCCCCCC,Drugs,424.614,56.235,1,2,5,5,18,4.55,5.19,-4.85,0
C12C3C(C(CC3)(C(=O)COC(=O)C=C(CCC=C(CCC=C(C)C)C)C)O)(CC(C1C4(C(=CC(=O)C=C4)CC2)C)O)C,Drugs,578.779,86.907,4,2,6,6,11,7.38,5.66,-5.67,2
c12n(cnc1c(nc(n2)Cl)N)C3OC(C(C3F)O)CO,Drugs,303.677,33.989,3,3,6,8,3,-0.46,0.32,-1.79,0
C12(CC3CC(C1)CC(C2)C3)N,Drugs,151.249,35.006,3,1,1,1,0,2,2.53,-3.24,0
c1(c(cccc1)CCc2cc(ccc2)OC)OCC(OC(=O)CCC(=O)O)CN(C)C,Drugs,429.506,42.006,2,0,7,7,14,2.04,3.57,-4.59,0
C1(C(OC(C(C1O)O)OC2C(OC(C(C2O)O)O)CO)CO)OC3C(C(C(C(O3)C)NC4C=C(C(C(C4O)O)O)CO)O)O,Drugs,645.605,90.209,4,14,19,19,26,-6.66,-2.64,-0.64,3
c1(c(c(c(cc1C)OC)C)C)C=CC(=CC=CC(=CC(=O)O)C)C,Drugs,326.429,32.768,1,0,3,3,6,6.07,5.24,-5.83,1
N12C(C(C1=O)NC(=O)C(=NOC)c3nc(sc3)N)SCC(=C2C(=O)OC(OC(=O)OC(C)C)C)COC,Drugs,557.599,38.721,3,1,11,14,14,0.8,1.71,-4.04,2
C(CC=CCCCCCCCC)CCCCCC(=O)O,Drugs,282.461,38.719,0,0,2,2,15,7.79,7.68,-6.35,1
C1(C(=C(NC(=C1C(=O)OC)C)COCCN)C(=O)OCC)c2c(cccc2)Cl,Drugs,408.876,41.99,2,1,7,7,10,3.43,2.22,-4.73,0
n12c(ccc1C(=O)c3ccccc3)C(CC2)C(=O)O,Drugs,255.269,41.352,3,0,3,4,3,1.62,2.66,-2.69,0
c1(cc(c(cc1)O)O)CCNCCCCCCNCCc2ccccc2,Drugs,356.502,48.324,2,4,4,4,13,3.32,3.75,-5.15,0
C(CCC(=O)O)(C=C)N,Drugs,129.157,16.725,0,1,3,3,4,-2.22,-2.55,-0.11,0
n1(c(nc(n1)C(=O)N(C)C)CNC(=O)CN)c2c(cc(cc2)Cl)C(=O)c3c(cccc3)Cl,Drugs,475.328,40.946,3,1,6,9,9,0.35,2.37,-4.79,0
c12c(noc1cccc2)CS(=O)(=O)N,Drugs,212.227,24.744,2,0,4,5,2,-0.36,0.74,-2.01,0
N1(C2C(CC1C(=O)O)CCC2)C(=O)C(NC(CCc3ccccc3)C(=O)OCC)C,Drugs,416.511,61.445,3,1,6,7,11,1.54,0.83,-4.03,0
n1(c2c(nc1)c(ncn2)N)C3OC(C(C3O)O)CO,Drugs,267.242,32.539,3,4,7,9,3,-2.16,-1.21,-1.26,0
C123C4C(C(C(C1N(c5c2cc(c(c5)OC)C6(c7c(c8c([nH]7)cccc8)CN9CC(C6)C=C(C9)CC)C(=O)OC)C)(C(=O)OC)O)OC(=O)C)(C=CCN4CC3)CC,Drugs,778.932,126.433,9,2,10,12,10,5.94,4.39,-4.83,3
C12C(C(C=CC1=CC(CC2OC(=O)C(CC)C)O)C)CCC(CC(CC(=O)O)O)O,Drugs,424.528,69.329,2,3,7,7,11,2.05,2.24,-3.24,0
C1(OC(C(C1O)O)CO)n2c(=O)nc(cc2)N,Drugs,243.217,30.396,2,4,6,8,3,-2.2,-2.18,-0.74,0
C12=C(c3c(cccc3)Cc4c1cccc4)CN(CC2)C,Drugs,261.361,47.724,4,0,1,1,0,4.44,3.96,-3.89,0
c12c(n(c3c1cccc3)CCC(=O)O)CCC(C2)NS(=O)(=O)c4ccc(cc4)F,Drugs,416.467,59.911,4,0,5,6,6,3.97,2.3,-4.26,0
C(c1c(cccc1)F)(c2ccc(cc2)F)(n3ccnc3)c4ccccc4,Drugs,346.373,47.243,4,0,1,2,4,4.58,4.78,-5.58,0
[N+]1(CCCC1)(C2C(C3(C(C2)C4C(CC3)C5(C(CC4)CC(C(C5)N6CCOCC6)O)C)C)OC(=O)C)CC=C,Drugs,529.774,90.61,6,1,5,6,20,2.43,2.71,-7.29,1
C12C(Cc3c(cccc3OCC(=O)O)C1)CC(C2CCC(CCCCC)O)O,Drugs,390.513,63.862,3,2,5,5,10,3.72,3.52,-4.73,0
c1(c(cccc1)NS(=O)(=O)c2ccc(cc2)OC(=O)C(C)(C)C)C(=O)NCC(=O)O,Drugs,434.464,46.237,2,0,7,9,10,2.77,2.55,-4.44,0
C1(C(C(CC(O1)C)N(C)C)OC(=O)CC)OC2C(C(C(C(=O)OC(C(C(C(C(=O)C(CC2(C)O)C)C)O)(C)O)CC)C)OC3CC(C(C(O3)C)O)(OC)C)C,Drugs,789.99,96.003,3,4,15,15,28,2.99,3.23,-3.61,2
C(Cc1ccccc1)(C(=O)NCC(=O)OCc2ccccc2)CSC(=O)C,Drugs,385.478,36.665,2,0,4,5,12,3.85,2.72,-5.37,0
C1(=C(C(=O)c2c(cccc2)C1=O)O)C3CCC(CC3)c4ccc(cc4)Cl,Drugs,366.837,52.779,4,0,3,3,4,6.35,4.72,-5.7,1
c1(c(ccc(c1)CC(C(=O)O)N)O)O,Drugs,197.188,25.321,1,3,5,5,3,-2.82,-2.33,-1.76,0
C(Cc1cc(c(cc1)O)O)(C(=O)O)(NN)C,Drugs,226.229,29.94,1,4,6,6,4,-0.44,-0.11,-1.77,0
N1(C(Cc2c(cccc2)C1)C(=O)O)C(=O)C(NC(CCc3ccccc3)C(=O)OCC)C,Drugs,438.516,61.447,3,1,6,7,11,1.74,1.38,-4.72,0
c12c(c[nH]c1cccc2)CC(NC(=O)C(Cc3ccc(cc3)O)NC(=O)C(NC(=O)C(Cc4c5c([nH]c4)cccc5)NC(=O)C(Cc6cnc[nH]6)NC(=O)C7NC(=O)CC7)CO)C(=O)NC(C(=O)NC(C(=O)N8C(CCC8)C(=O)NCC)CCCNC(=N)N)CC(C)C,Drugs,1282.45,162.742,8,6,16,29,46,-1.04,1.53,-4.61,3
C1(C(=C(NC(=C1C(=O)OC(C)C)C)C#N)C(=O)OC)c2cc(ccc2)[N+](=O)[O-],Drugs,385.371,43.945,2,0,8,9,7,3.04,2.77,-4.47,0
c1(c2c(c(cc1C(=O)OC)OC)OCO2)c3c4c(c(cc3CO)OC)OCO4,Drugs,390.341,24.302,4,1,9,9,6,2.77,1.55,-3.16,0
c1(cc(ccc1)C(N(C)C)C)OC(=O)N(CC)C,Drugs,250.337,22.161,1,0,3,4,6,2.1,2.59,-2.09,0
C1(N(C(=O)C(N(C(=O)C(N(C(=O)C(N(C(=O)C(NC(=O)C(NC(=O)C(N(C(=O)C(NC(=O)C(N(C(=O)CN(C(=O)C(NC1=O)CC)C)C)CC(C)C)C(C)C)C)CC(C)C)C)C)C)CC(C)C)C)CC(C)C)C)C(C)C)C)C(C(CC=CC)C)O,Drugs,1202.61,157.931,1,1,12,23,22,14.36,4.12,-5.09,3
c1(c2c(cc(c1)OC)cccn2)NC(CCCNC(=C3C(=O)OCC3)C)C,Drugs,369.457,50.679,3,1,5,6,8,3.61,3.45,-4.34,0
C(=CCCC(=CCCC(=O)C)C)(CCC=C(CCC=C(C)C)C)C,Drugs,330.547,41.672,0,0,1,1,12,7.92,6.99,-5.32,1
C12(C3(C(C(C(C1(OC(CC2=O)(C=C)C)C)OC(=O)C)OC(=O)CCN(C)C)C(CCC3O)(C)C)C)O,Drugs,509.632,68.221,3,2,9,9,10,2.53,1.95,-3.35,1
c1(c2c(sn1)cccc2)N3CCN(CC3)CCCCN4C(=O)C5C(C4=O)CCCC5,Drugs,426.576,63.521,5,0,4,6,11,3.76,3.93,-4.13,0
c12c(cc(cc1C(=O)NC3C4CCN(C3)CC4)Cl)N(C(=O)CO2)C,Drugs,349.812,52.223,4,0,4,6,3,1.54,1.83,-2.95,0
c12c(nn(c1cccc2)C)C(=O)NC3CC4N(C(C3)CCC4)C,Drugs,312.41,60.344,4,0,3,5,3,1.72,2.64,-2.87,0
c12c3c(n(c1CCC(C2=O)Cn4c(ncc4)C)C)cccc3,Drugs,293.363,40.644,4,0,2,4,2,2.72,2.55,-3.06,0
c1(oc(cc1)CSCCNC(=C[N+](=O)[O-])NC)CN(C)C,Drugs,314.405,22.103,1,0,5,7,10,0.67,0.91,-3.59,0
n1(c(nc(c1CO)Cl)CCCC)Cc2ccc(cc2)c3c(cccc3)c4nnn[nH]4,Drugs,422.911,37.907,4,2,5,7,8,3.85,3.81,-4.97,0
N1(C(CC2C(C1)CCCC2)C(=O)NC(C)(C)C)CC(C(Cc3ccccc3)NC(=O)C(NC(=O)c4nc5c(cc4)cccc5)CC(=O)N)O,Drugs,670.841,99.346,5,1,7,11,18,4.73,4.04,-5.42,2
c12c(c(=O)[nH]c(n1)N)NC(CN2)C(C(C)O)O,Drugs,241.247,29.564,2,6,4,8,2,-1.17,-1.82,-2.05,1
c12c(cccc1)CCC(=O)C2(CCN3CCCCC3)C,Drugs,271.397,43.394,3,0,2,2,6,3.72,4.17,-3.81,0
N1(C(CC(C1)Sc2ccccc2)C(=O)O)C(=O)C(CSC(=O)c3ccccc3)C,Drugs,429.554,50.382,3,0,4,5,10,4.68,3.65,-5.13,0
C12c3n4c5c(c3CCN1CCCC2(C=C4C(=O)OCC)CC)cccc5,Drugs,350.454,63.816,5,0,3,4,4,4.83,4.35,-4.15,0
c12c(ccc(c1)OCCCCN3CCN(CC3)c4c(c(ccc4)Cl)Cl)CCC(=O)N2,Drugs,448.385,56.08,4,0,3,5,10,5.31,5.21,-4.77,1
C1(OC(C(C(C1O)O)O)S[Au])CO,Drugs,392.181,26.595,1,4,6,5,4,-2.42,-1.81,-0.61,0
c1(n(c(=O)n(c(=O)c1)C)C)NCCN(CCCc2ccc(cc2)[N+](=O)[O-])CCO,Drugs,405.448,48.088,2,2,6,10,11,2.05,1.68,-3.37,0
c1(cc(c(c(c1)O)O)[N+](=O)[O-])C(=O)c2ccc(cc2)C,Drugs,273.241,32.977,2,2,5,6,3,3.25,2.62,-3.68,0
n1(c(nc2c1cccc2)N3CCC(CC3)N(c4[nH]c(=O)ccn4)C)Cc5ccc(cc5)F,Drugs,432.494,49.496,5,1,3,7,7,2.84,3.51,-3.69,0
C(P(=O)(OC)OC)(C(Cl)(Cl)Cl)O,Drugs,257.436,20.429,0,1,4,4,4,0.68,0.82,-1.56,0
c1(ccccc1)CC(N(CC#C)C)C,Drugs,187.281,23.388,1,0,1,1,4,3.02,3.05,-3.87,0
[GeH](O[GeH](CCC(=O)O)O)(CCC(=O)O)O,Drugs,343.391,26.329,0,2,9,7,8,-0.63,-0.45,-1.21,0
C12C(N(CC(C1)NS(=O)(=O)N(CC)CC)CCC)Cc3c(c(ccc3)O)C2,Drugs,395.56,58.999,3,1,6,6,7,3.72,2.56,-3.41,0
c12c(ccc(c1)CN(c3sc(cc3)C(=O)NC(CCC(=O)O)C(=O)O)C)nc([nH]c2=O)C,Drugs,458.489,53.216,3,1,7,10,10,0.71,1.79,-4.41,0
C(C(Cc1cc(c(cc1)O)O)C)(Cc2cc(c(cc2)O)O)C,Drugs,302.365,38.192,2,4,4,4,5,3.92,3.44,-4.32,0
C(c1ccc(cc1)C#N)(c2ccc(cc2)C#N)n3cncn3,Drugs,285.303,27.443,3,0,4,5,3,1.43,1.87,-3.56,0
N1(C(CCC1)C(=O)N)C(=O)C(Cc2cnc[nH]2)NC(=O)C3CC(=O)N(C(=O)N3)C,Drugs,405.409,42.02,3,1,6,12,11,-1.42,-2.21,-2.15,1
C12(C(CCC1C3C(C(C2)O)C4(C(=CC(=O)C=C4)CC3)C)(OC(=O)CC)C(=O)C)C,Drugs,400.508,67.86,4,1,5,5,4,3.01,2.84,-4.43,0
c1(cccs1)C(=O)NCCS(=O)(=O)O,Drugs,235.283,20.002,1,0,4,5,5,-1.09,-1.1,-2.27,0
c12c(cn(c1cccc2)C)C(=O)C3Cc4c([nH]cn4)CC3,Drugs,279.336,43.644,4,1,2,4,2,2.13,2.25,-3.6,0
C12N(C(=C(C1)SC3CN(CC3)C(=N)C)C(=O)O)C(=O)C2C(C)O,Drugs,339.411,50.441,3,2,6,7,6,-1.75,-0.03,-2.8,0
c1(ccccc1)C(=O)NCCC(=O)O,Drugs,193.199,25.256,1,0,3,4,5,0.72,0.43,-2.33,0
N1(C(CSC1)C(=O)O)C(=O)OCC,Drugs,205.233,14.893,1,0,4,5,5,1.1,-0.26,-0.71,0
N1(C(CC(C1)Sc2ccccc2)C(=O)O)C(=O)C(CS)C,Drugs,325.448,39.333,2,0,3,4,7,3.09,2.28,-3.82,0
C1(C(=O)NOC1)N,Drugs,102.092,15.374,1,1,3,4,0,-1.19,-2.31,0.89,0
c12n(cc(c(=O)c1cc(c(c2OC)N3CC(NCC3)C)F)C(=O)O)C4CC4,Drugs,375.394,58.529,4,1,5,7,6,-0.27,-0.07,-2.79,0
c12c3c(c(cc1c(=O)c(cn2C(CO3)C)C(=O)O)F)C4(CC4)N,Drugs,318.3,54.809,4,1,5,6,2,-1.19,-0.4,-2.12,0
C12N(C(=O)c3nc(oc3)CC(=O)CC(C=C(C=CCNC(=O)C=CC(C(OC1=O)C(C)C)C)C)O)CCC2S(=O)(=O)CCN(CC)CC,Drugs,690.848,81.618,3,1,10,13,9,0.92,2.57,-3.99,2
c1(c2c([nH]c1)cccc2)CC(NC(=O)C(Cc3cnc[nH]3)NC(=O)C4CCC(=O)N4)C(=O)NC(C(=O)NC(Cc5ccc(cc5)O)C(=O)NC(Cc6cc7c(cc6)cccc7)C(=O)NC(C(=O)NC(C(=O)N8C(CCC8)C(=O)NCC(=O)N)CCCNC(=N)N)CC(C)C)CO,Drugs,1322.47,165.463,8,5,17,30,47,-1.22,1.11,-4.91,2
c1(cc2c(cc1)NC(=O)CC2)N3CCN(CC3)C(=O)c4cc(c(cc4)OC)OC,Drugs,395.452,46.031,4,0,4,7,8,1.82,2.34,-3.59,0
c12c(cccc1)CCC(C(=O)N2CC(=O)O)NC(CCc3ccccc3)C(=O)OCC,Drugs,424.49,58.59,3,1,6,7,10,1.82,1.11,-4.57,0
c12c(cccc1CC(CN2)C)S(=O)(=O)NC(C(=O)N3C(CC(CC3)C)C(=O)O)CCCNC(=N)N,Drugs,508.635,69.826,3,2,9,11,16,-0.57,0.04,-3.48,2
c12c(c(c(cc1)OCC(=O)OCC)Cl)oc(=O)c(c2C)CCN(CC)CC,Drugs,395.877,39.217,2,0,5,6,10,3.87,3.97,-3.82,0
c12c(cc(=O)[nH]c1cccc2)CC(NC(=O)c3ccc(cc3)Cl)C(=O)O,Drugs,370.786,51.231,3,1,4,6,6,1.97,2.34,-4.56,0
N12N(CCCC1C(=O)O)CCCC(C2=O)NC(CCc3ccccc3)C(=O)OCC,Drugs,417.499,64.921,3,1,7,8,11,1.47,-0.23,-2.6,0
C(c1ccccc1)(c2ccccc2)OC3CCN(CC3)CCCC(=O)c4ccc(cc4)C(C)(C)C,Drugs,469.658,57.195,4,0,3,3,12,6.94,6.9,-6.86,1
c1(c(cccc1)OCCCCC)C(=CSC)n2ccnc2,Drugs,302.435,26.379,2,0,2,3,8,4.24,4.91,-4.47,0
c12c(cccc1)C(CCC2c3cc(c(cc3)Cl)Cl)NC,Drugs,306.229,46.635,3,1,1,1,2,5.35,5.06,-6.32,1
C12C(C(CC1)C(OCCC(C)(C)O)C)(CCCC2=CC=C3C(=C)C(CC(C3)O)O)C,Drugs,418.609,67.938,3,3,4,4,9,4.17,4.51,-4.45,0
c1(c(cc(c(c1)S(=O)(=O)N)Cl)NCc2ccco2)C(=O)O,Drugs,330.745,30.336,2,1,5,7,5,1.9,2.35,-3.44,0
C(C1CN(CC1)CCc2cc3c(cc2)OCC3)(c4ccccc4)(c5ccccc5)C(=O)N,Drugs,426.55,63.451,5,0,3,4,10,3.62,4.35,-6.16,0
c12c(c(c(n1C(=O)c3ccc(cc3)Cl)C)CC(=O)OCC(c4ccccc4)C(=O)O)cc(cc2)OC,Drugs,505.946,59.922,4,0,6,7,10,5.71,5.28,-6.28,2
N(CCN(CCN(CC(=O)NC)CC(=O)O)CC(=O)O)(CC(=O)NC)CC(=O)O,Drugs,419.43,50.387,0,0,11,13,18,-4.64,-1.78,-2.09,1
c1(ccc(cc1)Cl)C(=O)NCCN2CCOCC2,Drugs,268.739,29.438,2,0,3,4,7,2.17,1.56,-2.39,0
C1(C(CC(C(=O)C(C(C(C(OC(=O)C(C(C1C)OC2CC(C(C(O2)C)O)(OC)C)C)CC)(C)O)O)C)C)(OC)C)OC3C(C(CC(O3)C)N(C)C)O,Drugs,747.953,91.331,3,4,14,14,26,2.37,3.21,-3.53,2
C1(C(=C(NC(=C1C(=O)OC)C)C)C(=O)OCCN2CCN(CC2)C(c3ccccc3)c4ccccc4)c5cc(ccc5)[N+](=O)[O-],Drugs,610.7,70.954,5,0,9,10,14,7.02,5.11,-5.8,2
C1(c2c(cc3c(c2)OCO3)C(C4C1C(=O)OC4)OC5OC6C(C(C5O)O)OC(OC6)C)c7cc(c(c(c7)OC)OP(=O)(O)O)OC,Drugs,668.536,76.967,7,2,16,16,12,-0.79,0.84,-2.97,2
c1(c(c(ccc1OC)Br)OC)C(=O)NCC2N(CCC2)CC,Drugs,371.269,33.595,2,0,4,5,8,3.25,2.94,-3.49,0
C1(C2(C(CC1C)C3C(C(C2)O)(C4(C(=CC(=O)C=C4)C(C3)F)C)F)C)(OC(=O)CC)C(=O)SCF,Drugs,500.572,77.184,4,1,5,5,6,3.8,3.7,-4.64,1
C1(C(CC(C(C1O)OC2OC(CCC2N)CN)N)NC(=O)C(CCN)O)OC3OC(C(C(C3O)N)O)CO,Drugs,552.619,74.488,3,10,15,16,25,-4.3,-2.95,-1.15,3
C1(C2(C(CC1C)C3C(C(C2)O)(C4(C(=CC(=O)C=C4)C(C3)F)C)F)C)(OC(=O)CC)C(=O)CCl,Drugs,484.96,77.823,4,1,5,5,5,3.53,3.81,-4.81,0
C1(CCN(CC1)CCCN2c3c(cccc3)CCc4c2cccc4)(N5CCCCC5)C(=O)N,Drugs,446.628,68.128,5,0,3,5,15,4.96,4.8,-4.62,0
c12c(c(=O)n(cc1OCC(CNC(C)(C)C)O)C)cccc2,Drugs,304.384,44.548,2,2,4,5,6,1.46,1.44,-2.73,0
C(C(F)(F)F)(C(F)(F)F)OCF,Drugs,200.055,17.92,0,0,1,1,4,1.45,2.44,-2.15,0
C1(C(=C(NC(=C1C(=O)OC)C)C)C(=O)OCC(C)C)c2c(cccc2)[N+](=O)[O-],Drugs,388.414,44.51,2,0,7,8,8,4.58,3.27,-4.83,0
C(NCC(c1cc(cc(c1)OC(=O)N(C)C)OC(=O)N(C)C)O)(C)(C)C,Drugs,367.44,28.79,1,2,6,8,10,0.56,2.06,-2.89,0
N12C(C(C1=O)NC(=O)C(=NOC)c3nc(sc3)N)SCC(=C2C(=O)O)CSc4sc(c(n4)C)CC(=O)O,Drugs,584.673,49.097,4,1,10,13,11,1.1,1,-3.94,2
c12c(cccc1)C(=O)Cc3c(cccc3)N2C(=O)N,Drugs,252.268,34.503,3,0,2,4,1,1.21,1.76,-3.19,0
P(=O)(C(NC(=O)N(CCCl)N=O)C)(OCC)OCC,Drugs,315.691,29.392,0,0,6,8,11,0.97,1.23,-1.86,0
N12C(C(C1=O)NC(=O)Cc3nc(sc3)N)SCC(=C2C(=O)OC(OC(=O)OC4CCCCC4)C)CSc5n(nnn5)CCN(C)C,Drugs,695.837,55.113,5,1,12,16,20,1.19,2.1,-3.81,2
C12(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(C(C(C(C2(F)F)(F)F)(F)F)(F)F)F)F,Drugs,462.078,59.698,2,0,0,0,2,3.42,4.27,-3.92,0
N(C(C(C(F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)C(C(C(F)(F)F)(F)F)(F)F,Drugs,521.07,56.089,0,0,1,1,9,10.7,6.82,-5.05,2
c1(c(cc(c(c1)[N+](=O)[O-])N)OCC)C(=O)NC2CCN(CC2)CC3CCC=CC3,Drugs,402.487,47.16,3,1,5,8,13,3.27,3.71,-4.48,0
c12c(c(c3c(c1O)C(=O)c4c(cccc4)C3=O)O)CC(CC2OC5CC(C(C(O5)C)O)N)(C(=O)C)O,Drugs,497.494,73.558,5,5,10,10,8,0.9,1.69,-2.79,0
c1(c(nc(nn1)N)N)c2c(c(ccc2)Cl)Cl,Drugs,256.091,25.542,2,2,3,5,1,2.53,1.87,-2.72,0
N(C1CCN(CC1)CCc2ccccc2)(c3ccccc3)C(=O)CC,Drugs,336.471,42.259,3,0,2,3,9,3.62,4.12,-4.15,0
P(=O)(OCC(CO)O)(OCC[N+](C)(C)C)O,Drugs,258.229,30.445,0,2,6,7,8,-5.55,-2.46,-1.84,0
c12c(cccc1cccc2)CN(CC=CC#CC(C)(C)C)C,Drugs,291.43,42.056,2,0,1,1,4,5.96,5.51,-5.58,1
C(COP(=O)(OCC[N+](C)(C)C)O)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,Drugs,735.047,87.289,0,0,8,9,40,11.01,5.2,-7.34,2
C(c1ccccc1)(C2CCCCC2)(CCN3CCCC3)O,Drugs,287.44,44.769,3,1,2,2,12,4.59,4.14,-4.48,0
C1(OC(C(C1O)O)CO)n2nc(nc2)C(=O)N,Drugs,244.205,30.185,2,3,7,9,4,-2.85,-1.92,-0.86,0
C1(CN(C(C1)C(=O)O)C(=O)CP(=O)(OC(OC(=O)CC)C(C)C)CCCCc2ccccc2)C3CCCCC3,Drugs,563.663,73.062,3,0,7,8,23,7.44,4.75,-5.75,2
c1(cc(c(cc1)O)CO)C(CNCCCCCCOCCCCc2ccccc2)O,Drugs,415.566,51.055,2,4,5,5,16,3.06,3.82,-5.24,0
C(=CCC=CCC=CCC=CCC=CCC)CCCC(=O)OCC,Drugs,330.504,37.469,0,0,2,2,15,7.81,6.8,-6.52,1
C(=O)(CCC(=O)O)O,Drugs,118.088,15.438,0,0,4,4,3,-0.53,-0.53,0.23,0
n1(c(cnc1CCCC)C=C(Cc2cccs2)C(=O)O)Cc3ccc(cc3)C(=O)O,Drugs,424.514,38.188,3,0,5,6,10,4.8,3.6,-4.69,0
N1(c2c(ccc(c2)Cl)Sc3c1cccc3)CCCN(C)C,Drugs,318.865,36.349,3,0,1,2,4,5.3,5.26,-4.88,1
C(c1ccccc1)(Oc2ccc(cc2)C(F)(F)F)CCNC,Drugs,309.326,36.919,2,1,2,2,7,4.57,4.1,-5.26,0
C1(=C(N(S(=O)(=O)c2c1cccc2)C)C(=O)Nc3ccccn3)OC(OC(=O)OCC)C,Drugs,447.463,39.843,3,0,9,10,9,2.51,3.56,-4.04,0
N1(C(CCC1)C(=O)NC(Cc2ccccc2)C(=O)O)C(=O)C(Cc3cnc[nH]3)NC(=O)C(NC(=O)C(Cc4ccc(cc4)O)NC(=O)C(NC(=O)C(NC(=O)C(CC(=O)O)N)CCCNC(=N)N)C(C)C)C(CC)C,Drugs,1046.18,122.282,4,4,17,25,38,-4.93,-0.72,-4.77,2
C1(C2(C(CC1C)C3C(C(C2)O)(C4(C(=CC(=O)C=C4)CC3)C)F)C)(C(=O)COC(=O)CC)OC(=O)CCC,Drugs,518.614,79.442,4,1,7,7,9,4.45,3.92,-5.12,1
C1(C(CNCC1)COc2cc3c(cc2)OCO3)c4ccc(cc4)F,Drugs,329.365,42.704,4,1,4,4,8,4.24,3.1,-4.58,0
N1(c2c(c(ccn2)C)NC(=O)c3c1nccc3)C4CC4,Drugs,266.298,42.936,4,0,3,5,1,2.65,1.74,-3.4,0
N1(c2c(cccc2)C=Cc3c1cccc3)C(=O)N,Drugs,236.269,31.831,3,0,1,3,1,2.38,2.1,-3.18,0
C1(c2c(cc(cc2)OC)OC(C1c3ccccc3)(C)C)c4ccc(cc4)OCCN5CCCC5,Drugs,457.604,60.867,5,0,4,4,11,7.54,6.73,-6.66,1
c12c3c([nH]c1cccc2OCC(CNCCOc4c(cccc4)OC)O)cccc3,Drugs,406.474,55.348,4,3,5,6,10,4.04,3.05,-5,0
n1-2c(c(nc1)C(=O)OCC)CN(C(=O)c3c2cccc3I)C,Drugs,411.195,36.311,3,0,4,6,3,2.27,1.68,-3.18,0
C1(C2(C(CC1)C3C(C(C2)O)C4(C(=CC(=O)C=C4)CC3)C)C)(OC(=O)OCC)C(=O)OCCl,Drugs,466.951,60.441,4,1,7,7,7,3.34,3.08,-4.84,0
c1(ccc(cc1)NS(=O)(=O)C)C(CCCN(CCCCCCC)CC)O,Drugs,384.578,47.404,1,1,4,5,14,3.78,4.72,-4.9,0
c1(c(c(c(s1)C(=O)O)CC(=O)O)C#N)N(CC(=O)O)CC(=O)O,Drugs,342.282,37.577,1,0,9,10,8,-0.17,-0.19,-2.99,0
C1(CC(C(C(C1O)O)O)(CO)O)NC(CO)CO,Drugs,267.276,43.192,1,8,8,8,7,-2.35,-2.57,-0.17,1
c1(c(onc1)C)C(=O)Nc2ccc(cc2)C(F)(F)F,Drugs,270.207,30.126,2,0,2,4,4,2.32,2.52,-3.51,0
c12n(cc(c(=O)c1cc(c(n2)N3CC4C(C3)C4N)F)C(=O)O)c5c(cc(cc5)F)F,Drugs,416.353,62.572,5,1,5,7,3,-0.18,0.87,-3.83,0
C(CSCCCO)(C(=O)O)N,Drugs,179.238,18.757,0,2,4,4,6,-2.42,-2.35,-0.72,0
C1(C(CN(CC1)C2CCC(CC2)(c3ccc(cc3)F)C#N)C)(c4ccccc4)C(=O)O,Drugs,420.519,66.324,4,0,4,4,12,1.86,4.62,-5.04,0
c1(c(cc(cc1)C(C(=O)OC(OC(=O)C)C)C)F)c2ccccc2,Drugs,330.35,34.638,2,0,4,4,7,4.33,4.36,-5.25,0
c12c([nH]c(nc1=O)N)NCC(N2C=O)CNc3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O,Drugs,473.44,58.98,3,4,8,14,11,-3.49,-0.09,-3.21,1
c12c(ccc(c1)OC(=S)N(c3nc(ccc3)OC)C)CCCC2,Drugs,328.43,39.008,3,0,3,4,5,5.1,4.53,-4.99,1
C12(N3C(NC1=O)CCCC3)CCN(CC2)CCCN4c5c(ccc(c5)Cl)CCc6c4cccc6,Drugs,479.057,75.512,6,0,3,5,8,5.93,4.68,-4.43,1
C(=O)(NO)N,Drugs,76.0547,3.767,0,1,2,4,1,-1.8,-1.83,0.52,0
c1(ccc(cc1)CC(=O)N)OCC(CNC(C)C)O,Drugs,266.336,31.637,1,2,4,5,8,-0.11,0.57,-2.81,0
N1(C(CCC1)C(=O)O)C(=O)C(NC(CCc2ccccc2)C(=O)OCC)C,Drugs,376.447,49.445,2,1,6,7,12,0.67,0.09,-3.25,0
C1(C(C1)CN)(c2ccccc2)C(=O)N(CC)CC,Drugs,246.348,35.4,2,1,2,3,6,1.91,1.72,-2.3,0
C1(CCCCC1)(CC(=O)O)CN,Drugs,171.237,25.725,1,1,3,3,5,-0.66,-1.88,-1.6,0
C12C(CC(C(O1)(C(=O)C(=O)N3C(C(=O)OC(C(C(CC(=O)C(C=C(CC(CC2OC)C)C)CC)O)C)C(=CC4CC(C(CC4)Cl)OC)C)CCCC3)O)C)OC,Drugs,810.453,103.474,4,2,11,12,20,7.1,4.34,-5.74,3
c1(c(cc(c(c1)Cl)NC)OC)C(=O)NC2C(N(CC2)Cc3ccccc3)C,Drugs,387.903,39.696,3,1,3,5,8,4.2,3.93,-4.51,0
c12c(c(ncc1COP(=O)(O)O)C)O[Mn]Oc3c(c(cnc3C)COP(=O)(O)O)CN(CCN(C2)CC(=O)O)CC(=O)O,Drugs,691.378,70.772,3,0,19,18,13,-6.73,-0.53,-2.61,2
c1(cc(c(cc1)O)O)C(CNCCCCc2ccc(cc2)O)O,Drugs,317.38,41.805,2,5,5,5,8,1.65,2.11,-3.56,0
C1(C(=O)NC(=O)C1)(CC)C,Drugs,141.168,19.207,1,0,2,3,1,0.39,0.1,-0.2,0
C1(C(=O)N(C(=O)C1)C)(c2ccccc2)C,Drugs,203.237,27.066,2,0,2,3,1,1.46,1.46,-1.98,0
c12c(cccc1cccc2)OCC(CN3CCN(CC3)c4c(cccc4)OC)O,Drugs,392.491,52.396,4,1,4,5,9,4.43,3.65,-3.74,0
c12c(c[nH]c1nc([nH]c2=O)N)CCc3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O,Drugs,427.411,46.487,3,3,7,11,10,-0.22,0.85,-4,1
c12c([nH]cc1CCN(C)C)ccc(c2)CS(=O)(=O)NC,Drugs,295.402,32.839,2,1,4,5,6,0.74,1.17,-3.37,0
N(C(COCc1ccccc1)C(=O)O)(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,Drugs,513.495,65.554,1,0,14,14,20,-1,-0.21,-3.06,2
N1(CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O)CC(C)O,Drugs,404.459,52.084,1,1,11,11,16,-5.22,-1.38,-1.47,1
c12c(c(c(n1C(=O)c3ccc(cc3)Cl)C)CC(=O)OCC=C(CCC=C(CCC=C(C)C)C)C)cc(cc2)OC,Drugs,562.138,66.201,3,0,4,5,14,10.35,7.6,-7.1,2
C1(C(=C(NC(=C1C(=O)OCC)C)C)C(=O)OCC)c2c(cccc2)C=CC(=O)OC(C)(C)C,Drugs,455.543,46.272,2,0,7,7,11,5.93,4.69,-5.31,1
c12c3c(c(cc1c(=O)c(cn2N(CO3)C)C(=O)O)F)N4CCN(CC4)C,Drugs,362.356,56.249,4,0,6,8,6,0.41,-0.53,-2.12,0
C1(OC(C(C1)O)CO)n2cc(c(=O)[nH]c2=O)C(C)C,Drugs,270.282,29.497,2,3,5,7,4,-0.46,-0.33,-0.7,0
N12C(C(C1=O)NC(=O)C(=NOC)c3nc(sc3)N)SCC(=C2C(=O)O)C[n+]4n(c(cc4)N)CCO,Drugs,523.568,53.025,4,3,8,14,10,-6.47,-1.17,-3.64,2
c1(ccc(cc1)C(CC)(C)C)CC(CN2CC(OC(C2)C)C)C,Drugs,317.509,45.519,2,0,2,2,8,6.43,5.44,-5.59,1
C12(N(CCC1)CCC2)CC(=O)Nc3c(cccc3C)C,Drugs,272.385,38.4,3,0,2,3,4,2.05,2.36,-2.85,0
C1(C(C(OC(C1O)CO)O)NC(=O)C)OC(C(=O)NC(C(=O)NC(CCC(=O)NC(CCCCNC(=O)CCCCCCCCCCCCCCCCC)C(=O)O)C(=O)N)C)C,Drugs,887.112,112.057,1,3,13,19,42,4.03,3.18,-4.82,2
c1(c(cccc1)OC)N2CCN(CC2)CCCNc3n(c(=O)n(c(=O)c3)C)C,Drugs,387.476,42.244,3,1,4,8,9,2.44,1.69,-2.84,0
C1(CCSS1)CCCCC(=O)O,Drugs,206.328,25.939,1,0,2,2,6,2.39,2.74,-2.96,0
C1(CCN(CC1)C(C(c2ccc(cc2)O)O)C)Cc3ccccc3,Drugs,325.445,44.068,3,2,3,3,7,3.96,3.98,-3.48,0
c12c(n(cn1)C3CC(C=C3)CO)nc(nc2NC4CC4)N,Drugs,286.333,39.654,4,3,4,7,4,0.81,0.61,-2.39,0
c1(c(c(c(c(c1I)NC(=O)C(CO)CO)I)C(=O)N(CC(CO)O)C)I)C(=O)N(CC(CO)O)C,Drugs,835.165,55.055,1,6,9,12,15,-1.19,-2.5,-3.02,3
C12C(c3c(cc(cc3)O)CC1CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F)CCC4(C2CCC4O)C,Drugs,606.772,95.333,4,2,3,3,15,7.35,6.54,-5.01,2
n1(c2c(nc1)c(nc(n2)Cl)N)C3OC(C(C3)O)CO,Drugs,285.687,30.876,3,3,6,8,3,-0.91,-0.12,-1.65,0
C1(C(C(C(CC1N)N)OC2OC(C(C(C2O)O)O)CN)O)OC3OC(C(C(C3O)N)O)CO,Drugs,484.499,68.041,3,11,15,15,20,-5.17,-3.16,-0.71,2
c1(cc(c(c(c1)O)O)[N+](=O)[O-])C=C(C(=O)N(CC)CC)C#N,Drugs,305.286,32.13,1,2,6,8,6,1.76,2.46,-3.59,0
C(c1c(cc(cc1)F)F)(C(c2c(cncn2)F)C)(Cn3cncn3)O,Drugs,349.311,36.968,3,1,5,6,5,0.52,1.66,-3.56,0
c1(c(n(c(c1C(=O)Nc2ccccc2)C(C)C)CCC(CC(CC(=O)O)O)O)c3ccc(cc3)F)c4ccccc4,Drugs,558.64,71.902,4,2,5,7,13,4.46,4.24,-5.94,1
N12C(C(C1=O)NC(=O)C(=NO)c3csc(n3)N)SCC(=C2C(=O)O)C=C,Drugs,395.416,38.658,3,1,7,10,6,-0.48,0.04,-3.65,0
c12c(cc(c(c1OC)OC)OC)CC[N+](C2Cc3cc(c(c(c3)OC)OC)OC)(CCCOC(=O)CCC(=O)OCCC[N+]4(C(c5c(cc(c(c5OC)OC)OC)CC4)Cc6cc(c(c(c6)OC)OC)OC)C)C,Drugs,1035.22,73.664,6,0,16,18,31,1.04,3.44,-7.12,2
C12(C3(C(C4C1C4)C5C(CC3)C6(C(=CC(=O)CC6)C7C5C7)C)C)OC(=O)CC2,Drugs,366.493,82.141,7,0,3,3,0,2.84,2.36,-5.2,0
N12C(C(=O)OC(CC(=O)C(C=C(C(C(C(=O)C(CC(C=CC=CC=C(C(CC3OC(C(=O)C1=O)(C(CC3)C)O)OC)C)C)C)OC)O)C)C)C(CC4CC(C(CC4)O)OC)C)CCCC2,Drugs,914.172,121.456,4,3,13,14,19,7.04,4.82,-5.71,3
c1(c(cccc1)C(NC(=O)Cc2cc(c(cc2)C(=O)O)OCC)CC(C)C)N3CCCCC3,Drugs,452.586,55.168,3,0,4,6,13,5.3,5.05,-5.2,1
C12(CC(=O)N(C(=O)C1)CCCCN3CCN(CC3)c4ncccn4)CCCC2,Drugs,385.503,49.659,4,0,5,7,11,2.19,1.94,-2.81,0
C(c1ccccc1)(COC(=O)N)COC(=O)N,Drugs,238.24,18.952,1,0,4,6,7,0.5,0.82,-2.51,0
C1(=C(CCCC1(C)C)C)C=CC(=CC=CC(=CC(=O)O)C)C,Drugs,300.435,40.719,1,0,2,2,5,6.74,5.66,-4.8,1
C1(C(=C(NC(=C1C(=O)OC)C)C)C(=O)OC2CN(CCC2)Cc3ccccc3)c4cc(ccc4)[N+](=O)[O-],Drugs,505.562,59.232,4,0,8,9,11,5.71,4.28,-5.32,2
c1(c(nc(nc1Cl)C)OC)NC2=NCCN2,Drugs,241.677,16.89,2,0,5,6,3,1.51,1.01,-3.32,0
c12c(nc([nH]1)S(=O)Cc3c(c(ccn3)OCC(F)(F)F)C)cccc2,Drugs,369.363,35.739,3,1,4,5,6,2.6,2.84,-3.17,0
C1(=Nc2c(cccc2)Nc3c1cc(s3)C)N4CCN(CC4)C,Drugs,312.434,44.572,4,1,2,4,3,3.01,2.97,-3.53,0
C1(c2c(cc(c(c2)OC)OC)CC[N+]1(CCCOC(=O)CCC=CCCC(=O)OCCC[N+]3(C(c4c(cc(c(c4)OC)OC)CC3)Cc5cc(c(c(c5)OC)OC)OC)C)C)Cc6cc(c(c(c6)OC)OC)OC,Drugs,1029.26,82.57,6,0,14,16,32,2.64,3.81,-7.52,2
c12c(n[nH]c1cccc2)C(=O)NC3CC4N(C(C3)CN(C4)C)C,Drugs,313.398,60.064,4,1,4,6,3,1.37,0.72,-3.01,0
C1(C(C(CC1O)O)CCC(CCc2ccccc2)O)CC=CCCCC(=O)OC(C)C,Drugs,432.593,59.612,2,3,5,5,15,3.6,4.16,-4.54,0
c1(c(ccc(c1)S(=O)(=O)N2CCN(CC2)C)OCC)c3nc4c(c(=O)[nH]3)n(nc4CCC)C,Drugs,474.578,51.139,4,1,8,10,9,1.98,1.8,-3.02,0
C12(C(=O)N(C(=N1)CCCC)Cc3ccc(cc3)c4c(cccc4)c5[nH]nnn5)CCCC2,Drugs,428.53,52.958,5,1,5,7,7,6.04,4.12,-4.7,1
C(CCCCCCCCCCC)CCCCCCCCCCO,Drugs,326.6,46.047,0,1,1,1,20,10.34,9.31,-7.23,1
c12n(c(nc1cccc2C(=O)OC(OC(=O)OC3CCCCC3)C)OCC)Cc4ccc(cc4)c5c(cccc5)c6[nH]nnn6,Drugs,610.66,54.426,6,1,10,12,15,7.08,5.12,-5.45,3
c12c([nH]cc1CCN(C)C)ccc(c2)CC3NC(=O)OC3,Drugs,287.357,35.679,3,1,3,5,5,1.29,1.63,-3.17,0
C(CCCN)(C(=O)O)(C(F)F)N,Drugs,182.169,24.29,0,2,4,4,5,-1.84,-2.05,-0.54,0
c12n(cnc1c(nc(n2)F)N)C3OC(C(C3O)O)COP(=O)(O)O,Drugs,365.212,38.962,3,3,10,12,5,-3.07,-2.57,-2.09,1
c1(c(cccc1)CC(=O)OCC(=O)O)Nc2c(cccc2Cl)Cl,Drugs,354.184,34.109,2,1,4,5,7,4.74,4.84,-5.26,0
c12c(c(c(c(c1C)C)OC(=O)C=C(C=CC=C(C=CC3=C(CCCC3(C)C)C)C)C)C)CCC(O2)(CCCC(CCCC(CCCC(C)C)C)C)C,Drugs,713.126,97.768,3,0,3,3,21,19.07,9.97,-7.55,2
C1(OC(SC1)CO)n2c(=O)nc(cc2)N,Drugs,229.257,22.287,2,2,4,6,3,-1.46,-1.29,-1.91,0
c12c(cc(c(c1)OC)OC)CC[N+](C2Cc3cc(c(cc3)OC)OC)(CCC(=O)OCCCCCOC(=O)CC[N+]4(C(c5c(cc(c(c5)OC)OC)CC4)Cc6cc(c(cc6)OC)OC)C)C,Drugs,929.145,79.476,6,0,12,14,28,3.5,3.42,-7.63,2
c1(ccc(cc1)OCCCCC2CCNCC2)CC(NS(=O)(=O)CCCC)C(=O)O,Drugs,440.598,54.123,2,1,7,7,16,2,1.83,-5.15,0
n1(c2c(nc1)C(CNC=N2)O)C3OC(C(C3)O)CO,Drugs,268.269,38.724,3,3,6,8,5,-2.55,-2.03,-1.39,0
[n+]1(c(n(cc1)*)C)CC(C*)O,Drugs,139.175,14.392,1,1,3,3,3,-6.08,,,0
C(=O)(CNC(=O)CNC(=O)CNC(=O)C1N(CCC1)C(=O)C(NC(=O)C2N(CCC2)C(=O)C(Cc3ccccc3)N)CCCNC(=N)N)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4C(CCC4)C(=O)NC(C(=O)NC(C(=O)NC(Cc5ccc(cc5)O)C(=O)NC(CC(C)C)C(=O)O)CCC(=O)O)CCC(=O)O)C(CC)C)CCC(=O)O)CCC(=O)O)Cc6ccccc6)CC(=O)O)CC(=O)N,Drugs,2180.29,258.627,6,3,37,57,97,0,-0.5,-4.68,2
N12N(C(=Nc3c1cc(cc3)C)N(C)C)C(=O)C(C2=O)CCC,Drugs,300.356,43.126,3,0,3,6,3,1.78,1.47,-2.66,0
c1(c(cccc1)c2[nH]nnn2)c3ccc(cc3)CN(C(C(C)C)C(=O)O)C(=O)CCCC,Drugs,435.519,51.242,3,1,6,8,11,4.86,2.95,-4.28,0
C12(N(C(C(=O)N3C1CCC3)CC(C)C)C(=O)C(O2)(NC(=O)C4CC5c6c7c(c[nH]c7ccc6)CC5N(C4)C)C(C)C)O,Drugs,577.715,102.76,7,2,6,10,8,5.6,2.76,-3.36,2
C1(CCN(CC1)CCC(=O)OC)(N(c2ccccc2)C(=O)CC)C(=O)OC,Drugs,376.447,35.195,2,0,6,7,12,1.96,1.75,-2.81,0
c1(ccc(cc1)OCC(CNCCNC(=O)N2CCOCC2)O)CCC(=O)OCC3OC(OC3)(C)C,Drugs,509.593,50.467,3,2,9,11,23,2.03,0.44,-3.18,2
C1(=CC(=Cc2ccccc2)C)C(=O)N(C(=S)S1)CC(=O)O,Drugs,319.401,28.521,2,0,3,4,4,2.43,3.09,-4.72,0
C12c3c(c(ccc3)CCCC(=O)O)OC1CC(C2C=CC(C(CC#CC)C)O)O,Drugs,398.492,62.528,3,2,5,5,8,2.04,3.44,-4.6,0
C1(OC(CC1)CO)n2c(=O)nc(cc2)N,Drugs,211.218,26.302,2,2,4,6,3,-1.25,-1.29,-1.48,0
N12C(C(C1=O)NC(=O)C(=CCC(=O)O)c3csc(n3)N)SCC=C2C(=O)O,Drugs,410.427,43.859,3,1,7,10,7,-1.21,0.31,-3.78,0
N1(CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O)C(C(CO)O)CO,Drugs,450.484,59.178,1,3,13,13,18,-5.91,-2.31,-1.49,1
C1(=Nc2c(cccc2)Sc3c1cccc3)N4CCN(CC4)CCOCCO,Drugs,383.508,51.101,4,1,4,5,8,2.99,2.9,-3.97,0
C1(C(C(CC1O)O)CCC(=O)CCCCCCC)CC=CCCCC(=O)O,Drugs,382.534,55.485,1,2,5,5,16,3.33,3.97,-4.15,0
c12c(c(n(c1cc(c(c2CN(C)C)O)Br)C)CSc3ccccc3)C(=O)OCC,Drugs,477.416,40.969,3,1,4,5,8,5.5,4.97,-4.86,1
N12C(C(C1=O)NC(=O)C(c3ccc(cc3)O)N)SCC(=C2C(=O)O)C=CC,Drugs,389.427,48.936,3,2,6,8,6,-1.87,1.19,-3.43,0
c12c(ccc(c1)Cl)N(C(=O)C(N=C2c3c(cccc3)F)O)CCC#N,Drugs,357.766,47.286,3,1,4,5,3,1.87,2.43,-4.47,0
N1(CC(=O)NC(=O)C1)CC(N2CC(=O)NC(=O)C2)C,Drugs,268.269,32.854,2,0,6,8,3,-1.33,-1.05,-1.4,0
C(CCN(CCCCC)C)(P(=O)(O)O)(P(=O)(O)O)O,Drugs,319.229,32.121,0,1,8,8,9,-3.37,0.27,-1.35,0
c12c3c(c(cc1c(=O)c(cn2CCS3)C(=O)O)F)N4CCN(CC4)C,Drugs,363.408,53.949,4,0,4,6,6,-0.29,0.14,-2.58,0
N12C(C(C1=O)NC(=O)C(c3ccccc3)N)CCC(=C2C(=O)O)Cl,Drugs,349.769,48.391,3,1,5,7,5,-0.47,0.87,-3.04,0
C1(OC(SC1)CO)n2c(=O)nc(c(c2)F)N,Drugs,247.248,23.733,2,2,4,6,3,-1.29,-0.8,-2.1,0
P(CCP(CCOCC)CCOCC)(CCOCC)CCOCC,Drugs,382.455,31.76,0,0,6,4,19,-0.69,3.85,-5.78,0
c1(ccc(cc1)NN=C(C#N)C#N)C2=NNC(=O)CC2C,Drugs,280.285,40.795,2,0,5,7,3,1.9,2.76,-3.49,0
c1(c2c([nH]c1)cccc2)CC3C(=O)N4C(C(=O)NC(CSSCCC(=O)NC(C(=O)NCC(=O)NC(C(=O)N3)CC(=O)O)CCCCNC(=N)N)C(=O)N)CCC4,Drugs,831.964,110.901,4,2,12,20,19,-2.86,-0.37,-3.7,2
C1(C(OC(=CC1NC(=N)N)C(=O)O)C(C(CO)O)O)NC(=O)C,Drugs,332.31,40.782,1,4,10,11,8,-5.56,-2.29,-2.34,1
C(=O)(CCC(=O)O)CN,Drugs,131.13,15.397,0,1,4,4,4,-3.41,-2.85,0.13,0
n1(c(c(nc1CCC)C(C)(C)O)C(=O)O)Cc2ccc(cc2)c3c(cccc3)c4[nH]nnn4,Drugs,446.502,46.242,4,2,7,9,8,2.5,2.96,-4.63,0
C12C(CN(C1)C(=O)CC(Cc3ccccc3)C(=O)O)CCCC2,Drugs,315.407,48.113,3,0,3,4,7,3.06,3.17,-3.64,0
c1(cc(ccc1)C(C(=O)O)C)C(=O)c2ccccc2,Drugs,254.281,33.395,2,0,3,3,4,2.76,3.28,-4.07,0
C12C(C3C(CC1)(C(=O)CC3)C)CCC4=C(C(=O)CCC24C)O,Drugs,302.408,58.391,4,0,3,3,0,2.86,2.61,-3.71,0
C12C(CC(=CCCCC(=O)O)C1)CC(C2C=CC(C(CC#CC)C)O)O,Drugs,360.487,60.479,2,2,4,4,8,2.71,4.22,-4.62,0
C1(C(=C(NC(=C1C(=O)OC)C)C)C(=O)OC2CN(CC2)Cc3ccccc3)c4cc(ccc4)[N+](=O)[O-],Drugs,491.536,57.232,4,0,8,9,10,5.15,4.12,-5.12,1
c1(c(c(nc2c1cccc2)C3CC3)C=CC(CC(CC(=O)O)O)O)c4ccc(cc4)F,Drugs,421.461,65.555,4,2,5,5,8,3.59,3.75,-5.02,0
C(C(C(C(C(F)(F)Br)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,Drugs,498.962,47.333,0,0,0,0,7,4.34,4.74,-4.21,0
c12c(c(=O)c(cn1C3CC3)C(=O)O)c(c(c(c2F)N4CC(NC(C4)C)C)F)F,Drugs,395.376,64.374,4,1,4,6,5,0.54,0.46,-4.21,0
c1(c(cccc1Cl)Cl)OC(C2=NCCN2)C,Drugs,259.131,29.115,2,0,3,3,3,3.46,3.32,-3.21,0
C(CC(C)C)(CC(=O)O)CN,Drugs,159.226,22.725,0,1,3,3,5,-0.92,-1.27,-1.15,0
N12C(C(C1=O)NC(=O)C(=NOC)c3csc(n3)N)SCC(=C2C(=O)O)C[n+]4c5c(ccc4)CCC5,Drugs,515.587,60.034,5,1,7,11,8,-2.64,-1.03,-5.09,2
c12c(c(=O)c(cn1CCF)C(=O)O)cc(c(c2F)N3CCN(CC3)C)F,Drugs,369.338,50.898,3,0,4,6,6,-0.33,0.3,-3.12,0
c12c3c4c(c(c1C(=O)C(=C5C2=NC6(N5)CCN(CC6)CC(C)C)NC(=O)C(=CC=CC(C(C(C(C(C(C(C(C=COC(C3=O)(O4)C)OC)C)OC(=O)C)C)O)C)O)C)C)O)C,Drugs,847.005,111.793,6,3,14,15,12,4.73,4.17,-4.72,2
N12C(C(C1=O)NC(=O)C(=NOC)c3nc(sc3)N)SCC(=C2C(=O)OCOC(=O)C(C)(C)C)C,Drugs,511.574,43.877,3,1,9,12,11,2.22,2.04,-4.04,2
c12c(cccc1cccc2)CN(Cc3ccc(cc3)C(C)(C)C)C,Drugs,317.467,45.392,3,0,1,1,5,6.74,5.85,-6.63,1
c1(c(c(nc(n1)N(S(=O)(=O)C)C)C(C)C)C=CC(CC(CC(=O)O)O)O)c2ccc(cc2)F,Drugs,481.539,50.765,2,2,8,9,10,1.9,1.1,-3.74,0
C123C4OC(C(C1CCC(C2CCC(O4)(OO3)C)C)C)OC,Drugs,298.375,55.235,4,0,5,5,3,3.05,3.02,-2.79,0
C12N(C(C(S1)(C)C)C(=O)O)C(=O)C2NC(=O)C(c3ccccc3)NC(=O)N4C(=O)C(=O)N(CC4)CC,Drugs,517.556,57.095,4,0,7,12,10,1.7,0.66,-3.64,2
C1(C(N2C(S1(=O)=O)CC2=O)C(=O)O)(Cn3ccnn3)C,Drugs,300.292,39.365,3,0,7,9,3,-0.65,-1.8,-1.5,0
C(c1cccs1)(c2cccs2)(C(=O)OC3CC4C5C(O5)C(C3)[N+]4(C)C)O,Drugs,392.514,54.696,5,1,4,5,5,-1.71,-0.55,-4.47,0
c12c(scc1COC(c3c(cc(cc3)Cl)Cl)Cn4ccnc4)c(ccc2)Cl,Drugs,437.77,41.367,4,0,2,3,6,6.16,5.8,-4.87,1
N(CCN(CCN(CC(=O)NCCOC)CC(=O)O)CC(=O)O)(CC(=O)NCCOC)CC(=O)O,Drugs,507.535,55.981,0,0,13,15,24,-3.77,-1.54,-2.42,2
C(NC(=O)C)(C(=O)O)CS,Drugs,163.196,18.864,0,0,3,4,4,-0.62,-0.13,-1.5,0
c12n(c(nc1c(cc(c2)c3n(c4c(n3)cccc4)C)C)CCC)Cc5ccc(cc5)c6c(cccc6)C(=O)O,Drugs,514.617,61.749,6,0,4,6,7,7.29,6.66,-5.17,2
c1(c(cccn1)NC(C)C)N2CCN(CC2)C(=O)c3cc4c([nH]3)ccc(c4)NS(=O)(=O)C,Drugs,456.562,59.149,4,2,4,9,9,2.41,2.77,-3.73,0
c1(c2c([nH]c1)cccc2)CC(NC(=O)C(Cc3cnc[nH]3)NC(=O)C4CCC(=O)N4)C(=O)NC(C(=O)NC(Cc5ccc(cc5)O)C(=O)NC(Cc6cn(cn6)Cc7ccccc7)C(=O)NC(C(=O)NC(C(=O)N8C(CCC8)C(=O)NCC)CCCNC(=N)N)CC(C)C)CO,Drugs,1323.5,153.462,8,5,17,30,48,-1.9,1.61,-4.72,2
C12C(c3c(c4c(cc3)OCO4)C[N+]1(CCNP(=S)(NCC[N+]5(C6C(c7c(c8c(cc7)OCO8)C5)C(Cc9c6cc1c(c9)OCO1)O)C)NCC[N+]1(C3C(c4c(c5c(cc4)OCO5)C1)C(Cc1c3cc3c(c1)OCO3)O)C)C)C(Cc1c2cc2c(c1)OCO2)O,Drugs,1252.35,153.287,18,3,18,21,26,3.88,1.96,-6.21,2
c12c(ncn1CCOCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)c(ncn2)N,Drugs,501.471,38.713,2,1,11,13,15,1.4,1.49,-2.9,2
c12c(cccc1)CC(C2NC(=O)C(Cc3ccccc3)CC(CN4C(CN(CC4)Cc5cccnc5)C(=O)NC(C)(C)C)O)O,Drugs,613.79,85.234,5,2,7,9,18,3.68,3.25,-4.14,1
N1(C(=O)CCC1)C(=O)c2ccc(cc2)OC,Drugs,219.237,21.113,2,0,3,4,3,0.72,0.55,-2,0
C12C3(C(OC3)CC(C1(C(=O)C(C4=C(C(CC(C2OC(=O)c5ccccc5)(C4(C)C)O)OC(=O)C(C(c6ccccc6)NC(=O)c7ccccc7)O)C)OC(=O)C)C)O)OC(=O)C,Drugs,853.906,120.027,7,3,14,15,15,4.73,3.2,-5.21,2
c1(c2c(sn1)cccc2)N3CCN(CC3)CCc4cc5c(cc4Cl)NC(=O)C5,Drugs,412.937,58.521,5,0,3,5,6,4.21,4.63,-4.76,0
c12c(ccc(c1)C(C(=O)O)C)Sc3c(cccc3)C(=O)C2,Drugs,298.357,40.63,3,0,3,3,2,3.5,3.55,-4.34,0
C12C(C(NC(O1)COCCOC)C(CC(C(C(C(C(C(=O)OC(C2(C)O)CC)C)OC3CC(C(C(O3)C)O)(OC)C)C)OC4C(C(CC(O4)C)N(C)C)O)(C)O)C)C,Drugs,835.074,107.116,4,5,16,16,30,2.78,2.5,-3.54,2
c1(c(ccnc1)Nc2cc(ccc2)C)S(=O)(=O)NC(=O)NC(C)C,Drugs,348.421,33.572,2,1,4,7,7,3.36,1.76,-3.76,0
c1(cc(c(c(c1)OC)Br)OC)Cc2c(nc(nc2)N)N,Drugs,339.188,16.65,2,2,4,6,4,2.16,2.06,-3.04,0
c1(c(ccc(c1)CC(NCCOc2c(cccc2)OCC)C)OC)S(=O)(=O)N,Drugs,408.513,38.268,2,1,7,7,11,2.17,3.06,-4.79,0
N1(C2C(CC1C(=O)O)CCCC2)C(=O)C(NC(CCc3ccccc3)C(=O)OCC)C,Drugs,430.537,63.445,3,1,6,7,12,2.1,1.28,-4.3,0
C12C(CC(C(O1)(C(=O)C(=O)N3C(C(=O)OC(C(C(CC(=O)C(C=C(CC(CC2OC)C)C)CC=C)O)C)C(=CC4CC(C(CC4)O)OC)C)CCCC3)O)C)OC,Drugs,804.018,103.784,4,3,12,13,21,5