diff --git "a/example-data/stokes20-eco-1000.csv" "b/example-data/stokes20-eco-1000.csv"
--- "a/example-data/stokes20-eco-1000.csv"
+++ "b/example-data/stokes20-eco-1000.csv"
@@ -1,1001 +1,1001 @@
-SMILES,Mean_Inhibition,Activity
-COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,1.031585,Inactive
-OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,1.04227,Inactive
-NCCC(O)C(=O)NC1CC(N)C(OC2OC(CN)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(N)C1O.O,0.046522,Active
-CC(CC(=O)C1OC1(C)C)C1C(=O)CC2(C)C3=CCC4C(C)(C)C(OC5OCC(O)C(O)C5O)CCC45CC35C(O)CC12C,0.97792,Inactive
-O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O,1.0727,Inactive
-CC1=CC(=O)c2ccccc2C1=O,0.786255,Inactive
-C=CCc1ccc(O)c(OC)c1,1.1026,Inactive
-O=C(Nc1ccccc1)Nc1ccccc1,0.90431,Inactive
-CN1CC(=O)N2C(Cc3c([nH]c4ccccc34)C2c2ccc3c(c2)OCO3)C1=O,1.12775,Inactive
-CC(C)C(N)C(=O)O,0.94825,Inactive
-COc1ccc(-c2oc3cc(OC)c(OC)c(OC)c3c(=O)c2OC)cc1OC,1.17855,Inactive
-CC(=O)Nc1ccc(C(=O)O)cc1,1.0218,Inactive
-C#CCN(C)C(C)Cc1ccccc1.Cl,1.01312,Inactive
-O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1-c1c(C2Oc3cc(O)cc(O)c3CC2OC(=O)c2cc(O)c(O)c(O)c2)cc(O)c(O)c1O)c1cc(O)c(O)c(O)c1,1.0483,Inactive
-CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21.Cl,0.70955,Inactive
-O=c1cc(-c2ccccc2)oc2ccc(O)cc12,1.00267,Inactive
-CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CSC12)c1csc(N)n1.[Cl-],0.0436985,Active
-COc1ccc(CN2CCNCC2)c(OC)c1OC.Cl.Cl,0.990975,Inactive
-O=C1C=CC(=O)c2c(O)cccc21,0.79133,Inactive
-CCC(C)C1OC2(C=CC1C)CC1CC(CC=C(C)C(OC3CC(OC)C(OC4CC(OC)C(O)C(C)O4)C(C)O3)C(C)C=CC=C3COC4C(O)C(C)=CC(C(=O)O1)C34O)O2,0.7697,Inactive
-Cl.NCCS,1.044985,Inactive
-CCOC(=O)CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C,0.708945,Inactive
-CC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1,1.00465,Inactive
-CC1(C)C(=O)C2OC2C2(C)C1CC(O)C1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC321,1.10545,Inactive
-Cl.O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12,1.0635,Inactive
-C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C,0.893865,Inactive
-CCC(=O)c1ccc(O)cc1,1.02241,Inactive
-CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1.Cl,1.02446,Inactive
-COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O,1.0632,Inactive
-IC(I)I,0.575325,Inactive
-O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1,0.92755,Inactive
-Oc1ccc(OCc2ccccc2)cc1,0.94558,Inactive
-CC1(O)CCC(C(C)(C)O)CC1.O,0.958775,Inactive
-COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,0.953855,Inactive
-CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1.Cl,0.943395,Inactive
-CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=P(O)(O)O.O=P(O)(O)O,1.13575,Inactive
-CCN(CC)C(=O)C(C#N)=Cc1cc(O)c(O)c([N+](=O)[O-])c1,1.10365,Inactive
-C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1.O=C([O-])C(O)C(O)C(=O)O.O=C([O-])C(O)C(O)C(=O)O,0.99223,Inactive
-CCOC(=O)c1c(C)cc(O)cc1O,0.996745,Inactive
-Cc1cnc(C(=O)O)c[n+]1[O-],0.995565,Inactive
-CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0.951165,Inactive
-NC(=O)c1cccnc1,1.10405,Inactive
-CCCCCC(C)N.O=S(=O)(O)O,1.024765,Inactive
-CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21.Cl,0.804295,Inactive
-Cl.Cl.O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21,1.0924,Inactive
-O=c1c(O)cc(C2Oc3cc(O)cc(O)c3CC2O)cc2c(C3Oc4cc(O)cc(O)c4CC3O)cc(O)c(O)c12,1.03477,Inactive
-COc1cc(C(=O)N2CCOCC2)cc(OC)c1OC,1.088395,Inactive
-CCOc1cc(NC(C)=O)ccc1C(=O)OC,1.13745,Inactive
-O=C(O)CCC(=O)O.O=C(OC1CN2CCC1CC2)N1CCc2ccccc2C1c1ccccc1,1.01505,Inactive
-CCCC(NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21)C(=O)O,1.01671,Inactive
-CC1=C2C(O)C(=O)OC3CC4C(C)(C)C(=O)C=CC4(C)C(CC1)C23C,1.0127,Inactive
-O=C1OCCN1N=Cc1ccc([N+](=O)[O-])o1,0.045735,Active
-CNCCC(Oc1ccccc1C)c1ccccc1.Cl,1.0393,Inactive
-CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2.Cl,1.00291,Inactive
-CC(=O)OC1CC(OC(C)=O)C2(C)C(CC(O)C3(C)C2CCC2(C)C(c4ccoc4)OC(=O)C4OC423)C1(C)C,0.98101,Inactive
-O=c1c2ccccc2oc2ccc(O)cc12,1.11195,Inactive
-O=S(=O)([O-])c1cc(O)c2c(N=Nc3ccc(Nc4ccccc4)c4c(S(=O)(=O)[O-])cccc34)cc(S(=O)(=O)[O-])cc2c1.[Na+].[Na+].[Na+],1.25165,Inactive
-C=C(C)C1Cc2c(ccc3c(=O)c4c(oc23)COc2cc(OC)c(OC)cc2-4)O1,0.962195,Inactive
-CCOC(=O)c1ccc(N)cc1,0.96792,Inactive
-Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,0.81145,Inactive
-CN1CC(CNC(=O)OCc2ccccc2)CC2c3cccc4c3c(cn4C)CC21,0.990505,Inactive
-COc1cc(C=O)ccc1O,0.982205,Inactive
-C[N+](C)(CCOc1ccccc1)Cc1ccccc1.O=C([O-])c1cc2ccccc2cc1O,0.92967,Inactive
-Cc1c(-c2cnccn2)ssc1=S,1.134,Inactive
-CC(=O)OC1CC(OC(C)=O)C2(C)C(CC(OC(C)=O)C3(C)C4=CC(=O)OC(c5ccoc5)C4(C)CCC32)C1(C)C,0.99213,Inactive
-COc1ccc(Cc2cnc(N)nc2N)cc1OC,0.050236,Active
-Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1,1.029,Inactive
-Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1.O=[N+]([O-])O,0.73928,Inactive
-Cc1cc(O)cc(O)c1C(=O)O,0.86994,Inactive
-CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)C1=O,0.98322,Inactive
-CCC1(C)CC(=O)NC1=O,0.995465,Inactive
-COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(=O)O,0.99536,Inactive
-O=C(O)c1ccc(S(=O)(=O)N(Cl)Cl)cc1,1.027025,Inactive
-NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1,1.11045,Inactive
-O=C(O)C(O)C(O)(Cc1ccc(O)cc1)C(=O)O,1.0721,Inactive
-CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(C)CCC=C(C)C)C1(C)CC3,0.975375,Inactive
-Cn1c(=O)c2[nH]cnc2n(C)c1=O.NCCN,1.01153,Inactive
-CC(=O)OC1CC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)OC(C)C1OC1OC(CO)C(O)C(O)C1O,0.995325,Inactive
-COC(=O)C1CC2=CC(=O)CCC2(C)C23OC2CC2(C)C(CCC24CCC(=O)O4)C13,1.2037,Inactive
-CN(C)CCC=C1c2ccccc2Sc2ccc(Cl)cc21.Cl,0.728045,Inactive
-NC(=O)NCCCC(N)C(=O)O,1.07035,Inactive
-Cl.NC1C(O)OC(CO)C(O)C1O,1.1926,Inactive
-OCC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO,0.990665,Inactive
-Oc1cc(O)c2c(c1)OC(c1cc(O)c(O)c(O)c1)C(O)C2,1.02789,Inactive
-Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1.Cl.Cl,0.96903,Inactive
-CC(=O)C1(O)CCC2C3C=C(Cl)C4=CC(=O)C5CC5C4(C)C3CCC21C,1.149,Inactive
-CC1CCCC(C)N1,1.10925,Inactive
-Brc1c(NC2=NCCN2)ccc2nccnc12,1.0279,Inactive
-CCCC(C)(COC(N)=O)COC(=O)NC(C)C,1.0429,Inactive
-CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC,1.05775,Inactive
-COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N)C(O)C(C)O1.Cl,1.016995,Inactive
-Cn1c(=O)cc(N2CCCC(N)C2)n(Cc2ccccc2C#N)c1=O.O=C(O)c1ccccc1,1.05103,Inactive
-Cc1cc(O)cc(=O)o1,1.12465,Inactive
-CC(C)NNC(=O)c1ccncc1.O=P(O)(O)O,1.012775,Inactive
-CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(C(=O)O)C(C)C,1.2146,Inactive
-COc1cc(C2c3cc4c(cc3C(OC3OC5COC(c6cccs6)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O,1.15605,Inactive
-CC1(C)C(=O)C=CC2(C)C1C=CC1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC312,1.159,Inactive
-O=c1cccc2n1CC1CNCC2C1,1.0339,Inactive
-Cl.NCCc1ccc(O)c(O)c1,1.01905,Inactive
-Cl.Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21,1.0888,Inactive
-O=C(C=Cc1ccc(O)cc1)c1ccc(O)cc1O,1.024655,Inactive
-CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C,1.01765,Inactive
-CC(C)C(N)C(=O)OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21.Cl,1.13125,Inactive
-Nc1ncn(C2OC(CO)C(O)C2O)c(=O)n1,0.0499545,Active
-CC12CCC(CC1)C(C)(C)O2,1.0604,Inactive
-CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(Cl)CC21C,1.12435,Inactive
-O=C(OC1CN2CCC1CC2)c1ccccc1,1.011515,Inactive
-CC(C(=O)O)c1cccc(Oc2ccccc2)c1,1.0309,Inactive
-CC(=O)Oc1ccc(C=Cc2cc(OC(C)=O)cc(OC(C)=O)c2)cc1,0.83225,Inactive
-C[N+](C)(C)CCO.Cn1c(=O)c2[n-]cnc2n(C)c1=O,1.0605,Inactive
-O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1,1.007935,Inactive
-CC(OC1OCCN(C(C)c2nc(=O)[nH][nH]2)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,1.0707,Inactive
-Cc1cc(-n2c(=O)[nH]c(=O)n(C)c2=O)ccc1Oc1ccc(SC(F)(F)F)cc1,1.005345,Inactive
-CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C.[Br-],1.03065,Inactive
-CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21.Cl,0.768655,Inactive
-NC(Cn1ccc(=O)c(O)c1)C(=O)O,0.98291,Inactive
-O.OCC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO,0.99326,Inactive
-c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1,0.989835,Inactive
-CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C,0.945125,Inactive
-COc1cc(OC)c(OC)cc1C=O,0.910965,Inactive
-CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O.O.O.O.O.O.O.O.O,1.01494,Inactive
-CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1.Cl,0.980575,Inactive
-O=C(Nc1ccccc1)c1ccccc1O,0.5337,Inactive
-C#CCN(C)CCCOc1ccc(Cl)cc1Cl.Cl,0.97023,Inactive
-CCOC(=O)c1cccc(N)c1.CS(=O)(=O)O,1.0261,Inactive
-Cn1c(=O)c2c(ncn2C)n(C)c1=O,0.88504,Inactive
-Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2,1.09525,Inactive
-CC(C)C(O)=C1C(=O)OC(c2ccoc2)C2(C)C(O)C(O)C34OC5(C)OC3(C12)C(O)C1(O)C(O)C2(C)CC1(O5)C4(C)C2CC(=O)O,1.0456,Inactive
-CC(=O)NC1CCSC1=O,0.98162,Inactive
-COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,0.0718695,Active
-O=C1OC(C(O)CO)C(O)=C1O,0.989905,Inactive
-CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,1.16115,Inactive
-C#CC1(O)CCC2C3CCC4=C(CCC(=O)C4)C3CCC21C,1.14835,Inactive
-CC(=O)NCCc1ccc(O)c(-c2c(O)c(O)c3c(c2O)C(=O)c2c(cc(O)c(C(=O)O)c2C(=O)O)C3=O)c1,1.050305,Inactive
-Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O,0.3982,Inactive
-Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)=N2,1.01086,Inactive
-NC1CCCCC1N.O=C1O[Pt]OC1=O,0.99271,Inactive
-CC(C)CC1C(=O)N2CCCC2C2(O)OC(NC(=O)C3C=C4c5cccc6[nH]c(Br)c(c56)CC4N(C)C3)(C(C)C)C(=O)N12.CS(=O)(=O)O,1.0657,Inactive
-COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl-],1.0591,Inactive
-CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC12.Cl,0.0522165,Active
-CC(C)(O)CCC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C,1.0903,Inactive
-Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl.[Na+],0.954475,Inactive
-CC(=O)Nc1ccccc1,0.95042,Inactive
-O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1,0.646525,Inactive
-CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O,1.1072,Inactive
-Cl.O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O,0.04564,Active
-OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,0.91296,Inactive
-CC=C1C2C=C(C)CC1(N)c1ccc(=O)[nH]c1C2,0.948555,Inactive
-COC(=O)C1(C)CCCC2(C)c3ccc(O)c(C(C)C)c3CCC12,0.95083,Inactive
-C=CC(C1=CC(=O)C(OC)=CC1=O)c1ccccc1,1.0902,Inactive
-CC(=O)OC1CC2CCC1(C)C2(C)C,0.977515,Inactive
-CC12CCC(O)CC1=CCC1C2CCC2(C)C(c3cccnc3)=CCC12,0.95594,Inactive
-C=CCOC(Cn1ccnc1)c1ccc(Cl)cc1Cl.O=S(=O)(O)O,0.79686,Inactive
-Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,1.075155,Inactive
-COc1ccc2c(C)cc(=O)oc2c1,0.9681,Inactive
-CCOc1ccc2ccccc2c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-].[Na+],1.18075,Inactive
-O=c1cc(-c2ccccc2)oc2cc(O)ccc12,0.945025,Inactive
-COc1cc(C)c(C(=O)O)c(OC(C)=O)c1,0.993395,Inactive
-COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1,0.995235,Inactive
-CC1(C)SC2C(NC(=O)COc3ccccc3)C(=O)N2C1C(=O)[O-].[K+],0.59763,Inactive
-COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1,1.04975,Inactive
-Br.CN1CCCC1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12,1.02413,Inactive
-COc1ccc2[nH]cc(CCNC(C)=O)c2c1,1.0386,Inactive
-CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,1.0964,Inactive
-COc1ccc(-c2c(O)c3c(OC)c4c(cc3oc2=O)OC(C)(C)C=C4)cc1,1.01712,Inactive
-Cc1nc2ccccn2c(=O)c1CCN1CCC(C(=O)c2ccc(F)cc2)CC1,0.87426,Inactive
-CC(C)CCCC(C)N,1.0259,Inactive
-CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C2NC(COCCOC)OC(C2C)C1(C)O,0.433495,Inactive
-Cl.O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12,1.08635,Inactive
-CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21.Cl.Cl,1.18795,Inactive
-O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12,0.849795,Inactive
-CNC1C(OC2C(OC3C(O)C(O)C(NC(=N)N)C(O)C3NC(=N)N)OC(C)C2(O)CO)OC(CO)C(O)C1O.O=S(=O)(O)O,0.0643395,Active
-CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I,1.15935,Inactive
-CCCCCCCCCCCCCCCCCCCCCCO,0.978685,Inactive
-CC1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC(C)N1,0.049478,Active
-Cl.NC(Cc1ccc(O)cc1)C(=O)O,0.84986,Inactive
-Cl.Cl.OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,1.001455,Inactive
-CC1(C(=O)[O-])CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC(=O)CCC(=O)[O-])C(C)(C)C5CCC43C)C2C1.[Na+].[Na+],1.05895,Inactive
-CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(OC)C1OC.O=C(O)C(O)C(O)C(=O)O,1.08705,Inactive
-CC1=CC(=O)C(C(C)C)=CC1=O,0.970255,Inactive
-CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-],1.0441,Inactive
-CCOC(=O)c1cncn1C(C)c1ccccc1,0.99124,Inactive
-CC(=O)O.Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12,0.841655,Inactive
-O=C(O)CCCCCCCCCCCCC1C=CCC1,0.83381,Inactive
-COCC12CN(C=O)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O)C(OC)C(O)C4(OC(C)=O)C1C2OC(=O)c1ccccc1,1.0366,Inactive
-COc1cc2c(cc1OC)-c1c(oc3cc4c(cc3c1=O)CCO4)CO2,0.962525,Inactive
-CCc1cc(C(N)=S)ccn1,0.97992,Inactive
-COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC.Cl,0.895,Inactive
-COP(=O)(OC)OC=C(Cl)Cl,1.00751,Inactive
-CNCC(O)C(O)C(O)C(O)CO.Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F,1.0424,Inactive
-Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1,1.08865,Inactive
-O=[N+]([O-])c1cc([As](=O)(O)O)ccc1O,1.12665,Inactive
-C=C(C)C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12,1.032475,Inactive
-Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1,1.20315,Inactive
-CCC(C(N)=O)N1CCCC1=O,1.0511,Inactive
-C=C1C2CCC3(C)C(c4ccoc4)OC(=O)CC13OC1CC(=O)C(C)(C)C(C(O)C(=O)OC)C12C,1.13755,Inactive
-CC1C(=O)CCC2C1(C)CCC1C2(C)CCC2(C)C3CC(C)(C)CCC3(C)CCC12C,0.97816,Inactive
-Cc1c(C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-],1.006885,Inactive
-Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)C(OC=O)c3ccccc3)C2SC1.[Na+],0.365255,Inactive
-C=CC1CN2CCC1CC2C(O)c1ccnc2ccccc12,0.951225,Inactive
-C=CCNC(N)=S,0.94697,Inactive
-CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C=O)C3C(O)(C(=O)OC)C(OC(C)=O)C5(CC)C=CCN6CCC43C65)C2)C1.O=S(=O)(O)O,1.0791,Inactive
-O=C(O)CCCCC1SCC2NC(=O)NC21,1.00255,Inactive
-CNC1C(OC2C(OC3C(O)C(O)C(NC(=N)N)C(O)C3NC(=N)N)OC(C)C2(O)C=O)OC(CO)C(O)C1O.O=S(=O)(O)O,1.11055,Inactive
-CN1C(=O)CC(c2ccccc2)C1=O,1.04723,Inactive
-CCCNC1CCc2nc(N)sc2C1.Cl.Cl,0.934325,Inactive
-Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2,0.792665,Inactive
-Cl.O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,1.02455,Inactive
-O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23,0.839945,Inactive
-CC1(C)SC2C(N3C(=O)C(c4ccccc4)NC3(C)C)C(=O)N2C1C(=O)[O-].[K+],0.0443235,Active
-Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O,1.01944,Inactive
-CCC1OC(=O)C(C)C(=O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)OC12C,0.0498545,Active
-CCC1(CC)C(=O)NC(=O)NC1=O,0.887475,Inactive
-Cl.NNCc1ccccc1,1.01132,Inactive
-CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1,1.12,Inactive
-CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC,1.11495,Inactive
-COC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,1.0284,Inactive
-N=C1NCCC(C2NC(=O)C(=CNC(N)=O)NC(=O)C(CNC(=O)CC(N)CCCN)NC(=O)C(CO)NC(=O)C(N)CNC2=O)N1.O=S(=O)(O)O,1.035695,Inactive
-NC(=O)Cc1cccc(C(=O)c2ccccc2)c1N,1.081,Inactive
-Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O,0.985135,Inactive
-COc1cc2c(cc1OC)C1Cc3ccc(OC)c(OC)c3CN1CC2,1.11555,Inactive
-COC(=O)c1c(C)cc(OC)cc1O,0.903785,Inactive
-CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C.Cl,1.0944,Inactive
-CCC(C=CC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C,1.1677,Inactive
-COC(=O)CC1C(C)(C)C(=O)C2CC3=C4CC(=O)OC(c5ccoc5)C4(C)CCC3C1(C)C2=O,1.085,Inactive
-Br.Cn1c(=O)c2c(ncn2C)n(C)c1=O,1.0344,Inactive
-CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1.Cl,1.0922,Inactive
-O=S(=O)([O-])CCSSCCS(=O)(=O)[O-].[Na+].[Na+],1.0672,Inactive
-Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1.Cl,1.0917,Inactive
-NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O,0.99013,Inactive
-C=CC(C1=CC(=O)C(OC)=CC1=O)c1ccc(OC)cc1,1.14505,Inactive
-O=P([O-])([O-])F.[Na+].[Na+],1.0264,Inactive
-CC(S)C(=O)NCC(=O)O,0.905885,Inactive
-CC(=O)OCC[N+](C)(C)C.[Cl-],1.1839,Inactive
-COC1=CC(=O)OC(C=Cc2ccccc2)C1,1.03757,Inactive
-C=CCc1cc(OC)c2c(c1OC)OCO2,0.98974,Inactive
-CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21.CS(=O)(=O)O,0.045535,Active
-CN(C)CCC(c1ccccc1)c1ccccn1.O=C(O)C=CC(=O)O,0.966075,Inactive
-CC(=O)OC1CCC2(C)C(CC(OC(C)=O)C3(C)C2CCC2(C)C(c4ccoc4)OC(=O)C4OC423)C1(C)C,1.064445,Inactive
-CC1=CCc2c(cc3oc(C)cc(=O)c3c2O)OC1,0.97833,Inactive
-CC12CCC(=O)C=C1C=CC1C2CCC2(C)C1CCC2(O)CCC(=O)[O-].[K+],0.952495,Inactive
-NCC(=O)NCC(=O)O,1.009445,Inactive
-OCC(O)C(O)C(O)C(O)CO,1.06935,Inactive
-Cc1ncc([N+](=O)[O-])n1C,1.09365,Inactive
-CC1=CCCC(C)=CCC(C)(C)C=CC1,1.0964,Inactive
-CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1,1.06725,Inactive
-CC(C)CCCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,1.0631,Inactive
-Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1,0.917425,Inactive
-CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-].[Na+],0.745775,Inactive
-O=C(O)CCCCC1CCSS1,1.1069,Inactive
-CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1,0.90321,Inactive
-CC1CCC2(NC1)OC1CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C1C2C,0.957265,Inactive
-COc1ccc(C(=O)O)cc1,1.04445,Inactive
-CC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C4=CC(=O)OC4)C(OC(C)=O)CC32O)C1,1.00904,Inactive
-CCC(C(=O)[O-])C1CCC(C)C(C(C)C(O)C(C)C(=O)C(CC)C2OC3(C=CC(O)C4(CCC(C)(C5CCC(O)(CC)C(C)O5)O4)O3)C(C)CC2C)O1.[Na+],0.729025,Inactive
-O=C(O)COc1nn(Cc2ccccc2)c2ccccc12,1.0682,Inactive
-Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C,1.11645,Inactive
-CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO,1.1244,Inactive
-COc1cc2c(cc1OC)Cc1cc(OC)c(OC)cc1Cc1cc(OC)c(OC)cc1C2,0.87533,Inactive
-Cc1cccc(O)c1,0.976545,Inactive
-CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1.Cl,1.06005,Inactive
-O=C1CCC(C(=O)O)N1,0.95818,Inactive
-CC(=O)OC1CC2C(C)(C)C=CCC2(C)C2CCC3(C)C(c4ccoc4)OC(=O)C4OC43C12C,1.15525,Inactive
-COc1ccc(C(=O)O)cc1OC,1.0915,Inactive
-CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1.CS(=O)(=O)O,1.088,Inactive
-CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CCCC1C(C)(C)OC2(CC=C(C)C(=O)O)C(=O)O)C3=O,1.0937,Inactive
-CC(=O)Oc1ccc(-c2cc(=O)c3c(OC(C)=O)cc(OC(C)=O)cc3o2)cc1,0.97858,Inactive
-Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1,0.98244,Inactive
-C#CC1(OC(C)=O)CCC2C3CCC4=CC(OC(C)=O)CCC4C3CCC21C,0.96166,Inactive
-NC(CC(=O)O)C(=O)O,0.985605,Inactive
-Cl.NCCCCCC(=O)O,1.1254,Inactive
-CC(C)c1c(O)ccc2c1CCC1C(C)(C)CCCC21C,0.99274,Inactive
-CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(OC(=O)c1ccco1)C(=O)CCl,0.877135,Inactive
-COc1cc(OC)c(C(C)=O)c(O)c1C,0.94056,Inactive
-CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O,1.0139,Inactive
-COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2.[Cl-],0.88656,Inactive
-OCCc1ccccc1,1.09905,Inactive
-COc1ccc(-c2oc3cc(OC)c(OC)c(OC)c3c(=O)c2OC)cc1,1.12075,Inactive
-COC1CC(OC2C(C)OC(OC3C(C)=CCC4CC(CC5(C=CC(C)C(C6CCCCC6)O5)O4)OC(=O)C4C=C(C)C(O)C5OCC(=CC=CC3C)C45O)CC2OC)OC(C)C1O,0.90645,Inactive
-CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(O)C(C)=C1C2(C)C,1.01032,Inactive
-O=c1cc(-c2ccc(O)cc2)oc2cc(O)ccc12,1.0866,Inactive
-COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC.Cl,1.01848,Inactive
-CCCCCCCCCCCCCCCCOc1nc2ccc(C)cc2c(=O)o1,1.01955,Inactive
-O=C(O)c1cccnc1,1.1924,Inactive
-CSCCC(N)C(=O)O,1.11375,Inactive
-FCOC(C(F)(F)F)C(F)(F)F,1.1958,Inactive
-Cl.N=C(N)NCCCC(N)C(=O)O,0.867375,Inactive
-CC(=O)NCC(=O)O.CC(=O)NCC(=O)O.N=C(N)c1ccc(N=NNc2ccc(C(=N)N)cc2)cc1,1.0147,Inactive
-Cl.Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1,1.09055,Inactive
-O=c1n(Cl)c(=O)n(Cl)c(=O)n1Cl,0.842675,Inactive
-CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3,0.053733,Active
-COC(=O)C1(C)CCCC2(C)c3ccc(C(C)C)cc3C(=O)CC12,1.12045,Inactive
-CCN(CC)CCOC(=O)C(c1ccccc1)C1CCCCC1.Cl,0.88325,Inactive
-Cl.Nc1c2c(nc3ccccc13)CCCC2,0.910695,Inactive
-NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)C(O)C3N)C2O)C(N)C(O)C1O.O=S(=O)(O)O,0.915355,Inactive
-Cl.NC1=NCC2c3ccccc3Cc3ccccc3N12,1.13575,Inactive
-CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1,0.73676,Inactive
-C1CCN2CC3CC(CN4CCCCC34)C2C1.O=S(=O)(O)O,1.0865,Inactive
-O=C(O)C=CC=Cc1ccc2c(c1)OCO2,0.963055,Inactive
-CC(C[N+](C)(C)C)OC(N)=O.[Cl-],1.132,Inactive
-Cc1cc(=O)n(-c2ccccc2)n1C,1.01528,Inactive
-NC(=O)Nc1ccc([As](=O)(O)O)cc1,1.0167,Inactive
-CCC(C=CC(C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C)C(C)C,0.87856,Inactive
-CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1,1.03011,Inactive
-N#C[Fe-2](C#N)(C#N)(C#N)(C#N)N=O.O.O.[Na+].[Na+],0.99412,Inactive
-CCCCCCCCC=CCCCCCCCC(=O)[O-].[NH3+]CCO,0.665335,Inactive
-CCC1(c2ccc(N)cc2)CCC(=O)NC1=O,1.1142,Inactive
-CCC(c1ccc(O)cc1)C(CC)c1ccc(O)cc1,0.715915,Inactive
-Cc1cc(=O)oc2cc(O)ccc12,0.900245,Inactive
-COC1C(O)C(C)OC(OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C1O,1.029,Inactive
-CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)COC(=O)CCC(=O)[O-])C2(C)C=CC(=O)C=C12.[Na+],1.04785,Inactive
-CN(C)CCC(c1ccc(Br)cc1)c1ccccn1.O=C(O)C=CC(=O)O,1.0414,Inactive
-CC(=CC(=O)OCCCCCCCCC(=O)O)CC1OCC(CC2OC2C(C)C(C)O)C(O)C1O,0.5259,Inactive
-CC(=O)OC1CCC2(C)C(=CCC3C4CCC(=O)C4(C)CCC32)C1,1.0688,Inactive
-Cc1cc(O)ccc1Cl,0.75414,Inactive
-NC(=O)c1ccccc1O,1.14915,Inactive
-O=C(C=CC=Cc1ccc2c(c1)OCO2)N1CCCCC1,1.0177,Inactive
-CC(N)O.Cc1cc(CC(C)CC(C)(C)C)n(O)c(=O)c1,0.044898,Active
-Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,0.73824,Inactive
-CC(C)=CCCC(C)CC=O,1.00314,Inactive
-OCC1OC(Oc2ccc(O)cc2)C(O)C(O)C1O,0.99262,Inactive
-Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c(O)c1C2=O,1.09905,Inactive
-CC12CCC3c4ccc(O)cc4CCC3C1CCC2OC(=O)CCC1CCCC1,1.178,Inactive
-O=C(O)C(O)C(O)C(=O)O.OCc1cccnc1,1.06165,Inactive
-CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=S(=O)(O)O,1.18235,Inactive
-CC(=O)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C,0.93704,Inactive
-COc1cccc(OC)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-].[Na+],1.01322,Inactive
-CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4C(O)C3CC12.Cl,0.0564945,Active
-CCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.O.[Cl-],0.0543775,Active
-O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O,0.047841,Active
-O=c1[nH]cc(F)c(=O)[nH]1,0.47461,Inactive
-COC(=O)CC1C(C)(C)C(OC(C)=O)C2CC3C4CC(=O)OC(c5ccoc5)C4(C)CCC3C1(C)C2=O,0.979375,Inactive
-Nc1ccc(S(N)(=O)=O)cc1,1.02694,Inactive
-O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1,1.15885,Inactive
-CC(=O)Nc1ccc(OC(=O)c2ccccc2O)cc1,0.99496,Inactive
-O=S(=O)([O-])CCCS(=O)(=O)[O-].[Na+].[Na+],1.0483,Inactive
-CC(O)C(=O)[O-].[NH4+],1.1529,Inactive
-OCc1ccccn1,1.0118,Inactive
-CC(C)NCC(O)c1ccc2ccccc2c1.Cl,0.86359,Inactive
-N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1,0.89003,Inactive
-Cc1c2oc3c(C)ccc(C(=O)OC(C)C4NC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C5CCCN5C(=O)C(C(C)C)NC4=O)c3nc-2c(C(=O)OC(C)C2NC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C3CCCN3C(=O)C(C(C)C)NC2=O)c(N)c1=O,0.75794,Inactive
-COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1,1.06145,Inactive
-CC(=O)OC1CCC2(C)C(CCC3(C)C2C2OC2C24OC(=O)C5(CCC(C)C(C)C52)CCC34C)C1(C)C,0.92529,Inactive
-CC(CCC(=O)O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C,1.0615,Inactive
-O=C(O)c1cc(O)ccc1O,0.958985,Inactive
-CN1C(C)(C)CCCC1(C)C.O=C(O)C(O)C(O)C(=O)O,0.992885,Inactive
-Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1,1.0746,Inactive
-NC(=O)CN1CCCC1=O,0.98432,Inactive
-O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C(F)(F)F,0.95583,Inactive
-COc1c(Cl)c(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2)c(O)c1Cl,1.108,Inactive
-CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1,0.93696,Inactive
-CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2,0.859345,Inactive
-CCCCOC(=O)C1=CC(=O)CC(C)(C)O1,0.97945,Inactive
-O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,0.80158,Inactive
-CN(CC=Cc1ccccc1)Cc1cccc2ccccc12.Cl,0.89979,Inactive
-CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CNC(C)(C)C)c1.Cl,1.10275,Inactive
-O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,1.11015,Inactive
-NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,1.17265,Inactive
-CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C=Cc3scnc3C)CSC12)c1csc(N)n1,0.049189,Active
-CCOc1ccc2nc(S(N)(=O)=O)sc2c1,0.99039,Inactive
-NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl,1.1178,Inactive
-CC1(C)SC2C(NC(=O)C(C(=O)[O-])c3ccsc3)C(=O)N2C1C(=O)[O-].[Na+].[Na+],1.1487,Inactive
-CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2,1.02719,Inactive
-O=C(O)C(O)C(O)C(O)C(O)C(=O)O,1.065875,Inactive
-CN1CCC(OC(c2ccccc2)c2ccccc2)CC1.Cl,1.01517,Inactive
-CC1=C2C3OC(=O)C(C)C3CCC2(C)C=CC1=O,0.93728,Inactive
-CC(N)C12CC3CC(CC(C3)C1)C2.Cl,1.03638,Inactive
-COCCCOc1cc(CC(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC.O=C(O)C=CC(=O)O,0.977765,Inactive
-COc1c(-c2ccccc2)oc2cc(O)cc(O)c2c1=O,0.997715,Inactive
-CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1,0.979115,Inactive
-CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,1.0584,Inactive
-C#CCCCCCCCCCCCC(O)CC(O)COC(C)=O,0.8475,Inactive
-Nc1ccc(S(=O)(=O)[N-]c2cnc3ccccc3n2)cc1.[Na+],0.99383,Inactive
-O=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.[Na+].[Na+],0.86148,Inactive
-CC(=O)OC1CCC2(C)C(CC(OC(C)=O)C3(C)C4=CC(=O)OC(c5ccoc5)C4(C)CCC23)C1(C)C,1.019,Inactive
-CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)CCCC(N)C(=O)[O-])C2SC1.[Zn+2],0.9959,Inactive
-COc1ccccc1-c1cc(=O)c2c(OC)cccc2o1,0.77385,Inactive
-Cc1cc(C2CCCCC2)n(O)c(=O)c1.NCCO,0.053435,Active
-C=CCN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)C1C5.Cl,1.1064,Inactive
-Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,1.1273,Inactive
-CC(C=CC=C(C)C=CC(=O)C1(C)CC(O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C,1.053535,Inactive
-CCC(C)C(N)C1=NC(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NCCCCC2NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)O)NC(=O)C(Cc3c[nH]cn3)NC(=O)C(Cc3ccccc3)NC(=O)C(C(C)CC)NC(=O)C(CCCN)NC2=O)C(C)CC)CS1,0.75754,Inactive
-CCCCCNC(=N)NN=Cc1c[nH]c2ccc(OC)cc12.O=C(O)C=CC(=O)O,0.878755,Inactive
-Br.CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,0.94145,Inactive
-Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1,1.05825,Inactive
-COC(=O)CC1C2(C)CC34OC5(C)OC6(C7C(=C(O)C(C)C)C(=O)OC(c8ccoc8)C7(C)C(OC(C)=O)C(OC(C)=O)C6(O5)C13C)C(OC(C)=O)C4(O)C2OC(=O)C(C)C,0.87616,Inactive
-[N-]=[N+]=CC(=O)OCC(N)C(=O)O,0.89322,Inactive
-CCC(=O)NCCC1CCc2ccc3c(c21)CCO3,1.0867,Inactive
-O=C(O)CCc1nc2ccccc2[nH]1,0.83559,Inactive
-CC(=CCO)CCC(C)CCCC(C)CCCC(C)C,1.03605,Inactive
-Oc1ccc(C2Oc3cc(O)cc(O)c3CC2O)cc1,1.04485,Inactive
-CN1CCCCC1c1ccc(-c2cccnc2)nc1.Cl,0.863565,Inactive
-CC(C)CCCC(C)C1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C,0.893735,Inactive
-CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O,0.962925,Inactive
-COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)OCCN1CCOCC1)C(=O)OC2,0.92835,Inactive
-Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1,1.06995,Inactive
-CCN(CC)C(=O)c1cccnc1,0.95479,Inactive
-COC(=O)Nc1nc2cc(C(=O)c3ccc(F)cc3)ccc2[nH]1,1.17585,Inactive
-CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1.Cl,1.03135,Inactive
-COc1ccc(CC(=O)c2ccc(O)cc2O)cc1,0.906565,Inactive
-O=C(O)c1c2ccccc2cc2ccccc12,1.06635,Inactive
-COc1c2c(cc3c1OCO3)CC[N+](C)=C2.[Cl-],1.01105,Inactive
-CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)[O-].[Ca+2],0.966385,Inactive
-CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21,1.026915,Inactive
-O=C(O)c1cc(O)c(O)c(O)c1,1.1179,Inactive
-NCCO.NCCO.O[AsH]O[AsH]O,1.0386,Inactive
-CC(C)NCC(O)c1cc(O)cc(O)c1,0.8474,Inactive
-CC(=O)OC1CCC2(C)C(CCC3C2CC(=O)C2(C)C3CC3OC4(CCC(C)CO4)C(C)C32)C1,0.98233,Inactive
-COc1cc2c(cc1C=O)OCO2,0.98889,Inactive
-NC(=O)CC(N)C(=O)O.O,0.956405,Inactive
-CC(=O)C1CCC2C3CC(C)C4=CC(=O)CCC4(C)C3C(O)CC12C,0.934815,Inactive
-CC(C)=CCCC(C)(O)C1CC=C(C)CC1,1.01915,Inactive
-CCCCCCOc1ccccc1C(N)=O,0.944595,Inactive
-CC(=O)OC1(C(C)=O)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C,0.976795,Inactive
-CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,1.01975,Inactive
-Cc1ncc([N+](=O)[O-])n1CC(O)CCl,1.10375,Inactive
-CC1CCC(C(C)C)C(O)C1,0.93345,Inactive
-O=C(O)C1CCCN1,0.975885,Inactive
-CNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NC)CC(=O)[O-])CC(=O)[O-].[Gd],1.15495,Inactive
-CC(=O)O.N=C(N)NN=Cc1c(Cl)cccc1Cl,0.884815,Inactive
-NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0.92555,Inactive
-O=C(C=Cc1ccccc1)c1ccc(O)cc1,0.82298,Inactive
-Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)C(NC(=O)Cn4cnnn4)C3SC2)s1.[Na+],0.043289,Active
-CN1CCC2(C)c3cc(O)ccc3N(C)C12.O=C(O)C=CC(=O)O,0.96083,Inactive
-O=S(=O)(c1cccc2cnccc12)N1CCCNCC1,1.17455,Inactive
-COc1ccc2c(c1OC)C(=O)OC2C1c2cc3c(cc2CCN1C)OCO3,1.08575,Inactive
-O=C([O-])C=CC(=O)[O-].[Fe+2],1.04382,Inactive
-CNCCCN1c2ccccc2CCc2ccccc21.Cl,0.98247,Inactive
-CC(C)(O)C(Cl)(Cl)Cl,1.04042,Inactive
-NCCc1ccc(O)cc1,1.04425,Inactive
-CC1(C)OC2CC3C4CCC5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(C(=O)CCl)O1,0.978085,Inactive
-Cl.N=C(N)NC(=N)N1CCOCC1,0.96344,Inactive
-C=CCSCC(N)C(=O)O,1.0334,Inactive
-FC(F)(F)C(Cl)Br,0.97782,Inactive
-OCC(O)CO,1.012,Inactive
-CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1.Cl,1.1081,Inactive
-CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)C3=CCC=CC3)C2SC1,1.0748,Inactive
-CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1,0.044175,Active
-NC(=O)N1c2ccccc2CC(=O)c2ccccc21,1.1768,Inactive
-C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)C=CC(C)C(C)C,1.143,Inactive
-CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(N)C(O)C(C)O2)Oc2ccc(cc2Cl)C1O.Cl,1.00463,Inactive
-CC(CCC(=O)O)C1CCC2C3CCC4CCCCC4(C)C3CCC12C,1.0678,Inactive
-CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1.Cl,1.00925,Inactive
-O=C1C(CCS(=O)c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1,1.087,Inactive
-CC(C)=CCCC(C)=CCCC(C)=CCO,0.916495,Inactive
-Oc1ccnc(S)n1,1.07925,Inactive
-Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-].[Na+],0.98146,Inactive
-CCC1(C2=NCCN2)Cc2ccccc2O1.Cl,0.88257,Inactive
-CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,0.97604,Inactive
-CNCC(O)c1cccc(O)c1.Cl,1.038265,Inactive
-CC(=O)NCCCS(=O)(=O)[O-].CC(=O)NCCCS(=O)(=O)[O-].[Ca+2],1.10305,Inactive
-COC(=O)C1CC(OC(C)=O)C(=O)C2C1(C)CCC1C(=O)OC(c3ccoc3)CC12C,1.01785,Inactive
-O=C(O)c1ccc[n+]([O-])c1,0.91606,Inactive
-CCOC(=O)C1C(C=C(C)C)C1(C)C,1.06845,Inactive
-CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2.CS(=O)(=O)O,1.02614,Inactive
-NC(CO)(CO)CO,1.1219,Inactive
-Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O,0.83124,Inactive
-Oc1c(Cl)cc(Cl)c2cccnc12,0.11102,Active
-COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)c(C=O)c2O)c(C)c1O,0.86666,Inactive
-COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1,1.16685,Inactive
-Cc1cccc(C)c1NC(=O)C1CCCCN1C.Cl,1.1762,Inactive
-CCCc1ncc(C[n+]2ccccc2C)c(N)n1.[Cl-],0.917325,Inactive
-CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,1.0493,Inactive
-CCC(CO)NCCNC(CC)CO.Cl.Cl,1.0479,Inactive
-CCCCOC(=O)c1ccc(O)cc1,1.0478,Inactive
-CCN(CC)CCNC(C(=O)OCCC(C)C)c1ccccc1.Cl.Cl,1.1583,Inactive
-O=c1oc2cc(O)ccc2s1,0.93819,Inactive
-COC(=O)C=Cc1cc(OC)c(OC)c(OC)c1,1.10085,Inactive
-CCOc1ccc(S(=O)(=O)[O-])c2cccnc12.[Na+],1.0952,Inactive
-COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1C(Cc1cccc(c1)Oc1ccc(c(O)c1)CC3N(C)CC2)N(C)CC4.Cl.Cl,1.03435,Inactive
-Oc1cc(O)c2c(c1)OC(c1cc(O)c(O)c(O)c1)C(O)C2c1c(O)cc(O)c2c1OC(c1cc(O)c(O)c(O)c1)C(O)C2c1c(O)cc(O)c2c1OC(c1cc(O)c(O)c(O)c1)C(O)C2,0.98533,Inactive
-O=C(O)C1CSCN1,0.940135,Inactive
-C=C1CC23CC1(O)CCC2C12C=CC(O)C(C)(C(=O)O1)C2C3C(=O)O,1.01915,Inactive
-CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1.[Br-],1.17255,Inactive
-NC(=O)NS(=O)(=O)c1ccc(N)cc1,1.06102,Inactive
-C=CCSCC=C,1.000635,Inactive
-CC1=CC2C(CC1=O)C2(C)C,0.851995,Inactive
-COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2,0.989435,Inactive
-Cc1ncc([N+](=O)[O-])n1CC(C)O,0.99919,Inactive
-NCC1CCC(N)C(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)O1,0.94674,Inactive
-CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1,1.04825,Inactive
-Cl.c1ccc2c(c1)CCCC2C1=NCCN1,1.03235,Inactive
-C=CCSSCC=C,1.0115,Inactive
-Cc1cc(O)c2c(c1)C(=O)c1c(c(O)cc(O)c1-c1c(O)cc(O)c3c1C(=O)c1cc(C)cc(O)c1C3=O)C2=O,1.034845,Inactive
-Cc1cccc(Nc2ccccc2C(=O)O)c1C,1.006135,Inactive
-Cl.Clc1ccccc1CN1CCc2sccc2C1,0.98319,Inactive
-COC(=O)C(=C1OC(=O)C(c2ccccc2)=C1O)c1ccccc1,0.95063,Inactive
-CC(C)NCC(O)COc1cccc2ccccc12.Cl,1.005685,Inactive
-COP(=O)(OC)OC(Br)C(Cl)(Cl)Br,0.944515,Inactive
-C#CC1(O)C=CC2C3CCC4=CC(=O)CCC4C3CCC21CC,1.035835,Inactive
-CN1CCN(C(c2ccccc2)c2ccccc2)CC1,1.1259,Inactive
-Cc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1.[Na+],1.0714,Inactive
-CN(C)CC(=O)OCC(O)C(O)C(O)C(O)C(=O)[O-].[Na+],1.1186,Inactive
-C=C(C)C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC43C)C12,0.828735,Inactive
-COc1ccc(-c2nc3cc(C4=NNC(=O)CC4C)ccc3[nH]2)cc1,1.0501,Inactive
-CCCC(CCC)C(=O)[O-].[Na+],0.9788,Inactive
-CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O,1.11195,Inactive
-CN(CC=CC#CC(C)(C)C)Cc1cccc2ccccc12.Cl,0.98515,Inactive
-CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1.Cl,1.05935,Inactive
-CC1CCC(C(C)C)C(=O)C1,0.929845,Inactive
-CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1,0.433905,Inactive
-O=[N+]([O-])c1ccc(O)c2ncccc12,0.0541995,Active
-CC1CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC3OC3C=CC(=O)O1)CC(O)C2C(=O)O,1.13945,Inactive
-COc1cc2c(cc1-c1cc3cc4ccoc4cc3oc1=O)OCO2,1.00435,Inactive
-Cc1cc2nc3ccc(N(C)C)cc3[s+]c2cc1N.[Cl-],1.10495,Inactive
-CCC(C)(C)O,1.02995,Inactive
-COc1cccc(OC)c1O,1.076,Inactive
-CCCCCCCCCCOc1cc2c(O)c(C(=O)OCC)cnc2cc1OCC,0.91247,Inactive
-CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O,1.06845,Inactive
-Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O,1.0876,Inactive
-COc1ccc2cc1Oc1ccc(cc1)CC1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN(C)C5C2)OCO4)CCN1C,0.844485,Inactive
-CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1,0.96378,Inactive
-CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O,0.950155,Inactive
-Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CCC2C)c1,0.99186,Inactive
-CC(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C,1.1095,Inactive
-COC(=O)C1=COC(C)C2CN3CCC4(C(=O)Nc5ccccc54)C3CC12,1.0145,Inactive
-Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1,1.01789,Inactive
-Cl.Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1,0.933365,Inactive
-Cc1c(NC(C)C)c(=O)n(-c2ccccc2)n1C.Cl,1.1656,Inactive
-Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2,0.987035,Inactive
-CCCCC(=O)C1CCCC=C1C(=O)O,1.04475,Inactive
-CC1(C)CCC2=C(O1)C(=O)c1ccccc1C2=O,1.01302,Inactive
-CC(=O)C1C(=O)C=C(C)OC1=O,0.84095,Inactive
-CS(=O)(=O)c1ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc1,0.046256,Active
-NC(=O)NN=Cc1ccc([N+](=O)[O-])o1,0.0474375,Active
-COC(=O)c1c(C)c2c(c(C)c1O)OC(=O)c1c(C)c(Cl)c(O)c(Cl)c1O2,0.98893,Inactive
-CC(C)Nc1ncccn1,0.953395,Inactive
-CCN(Cc1ccc(Cl)nc1)C(=C[N+](=O)[O-])NC,0.953595,Inactive
-COc1cc2c(cc1OC)C1C(=O)c3ccc4oc(C(C)C)cc4c3OC1CO2,0.794655,Inactive
-O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1,1.02345,Inactive
-O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O,0.87983,Inactive
-CCC1C=C2C(=O)OC(=O)C2CC2=C(C(=O)OC2=O)C(O)C1CC,0.96038,Inactive
-C#CCCCCCCCCCCCC(O)CC(O)CO.C=CCCCCCCCCCCCC(O)CC(O)CO,0.97879,Inactive
-CC(=O)OCC(COC(C)=O)OC(C)=O,1.01194,Inactive
-CC1(C)C2CCC1(C)C(O)C2,0.908065,Inactive
-CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1,1.11425,Inactive
-COCCc1ccc(OCC(O)CNC(C)C)cc1.O=C(O)C(O)C(O)C(=O)O,1.16815,Inactive
-CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2.Cl,1.10875,Inactive
-CC(C)CCCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C,1.0164,Inactive
-CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(CCN)NC1=O)C(C)O.O=S(=O)(O)O,0.041916,Active
-CN(C)CCN(Cc1cccs1)c1ccccn1.Cl,0.97598,Inactive
-COc1ccccc1OCC(O)COC(N)=O,0.93923,Inactive
-O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21,1.0516,Inactive
-CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1,1.05435,Inactive
-OCc1ccccc1,1.0281,Inactive
-O=C1C=C(O)C(=O)c2ccccc21,0.89072,Inactive
-CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2.Cl,1.065195,Inactive
-Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1,1.09495,Inactive
-CCCCCCCCCCCCCCCC(=O)OC1C(SC)OC(C(NC(=O)C2CC(CCC)CN2C)C(C)Cl)C(O)C1O.Cl,0.86334,Inactive
-C=C1CCC(=O)C(C)CCC2C1CC2(C)C,0.92017,Inactive
-CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCC21,1.0312,Inactive
-Cl.N=c1ccn2c(n1)OC1C(O)C(CO)OC12,1.0937,Inactive
-[O-][n+]1cccc(CO)c1,1.010235,Inactive
-COC(=O)CC1C(C)(C)C(=O)C2CC3=C(CCC4(C)C3=CC(=O)OC4c3ccoc3)C1(C)C2=O,1.0186,Inactive
-CC(C)C(=O)Oc1ccc(CO)cc1C(CCN(C(C)C)C(C)C)c1ccccc1.O=C(O)C=CC(=O)O,0.804,Inactive
-C=C(C)C1CC=C(C(=O)O)CC1,0.772965,Inactive
-CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,0.903255,Inactive
-NC(=O)CN1CC(O)CC1=O,1.0235,Inactive
-CC(C)c1c(O)ccc2c1CCC1C(C)(C=O)CCCC21C,0.976055,Inactive
-CCC(C)C(=O)OC1CC2(C)C(c3ccoc3)OC(=O)CC23OC2(C)OC34C(OC(=O)C(C)C)C3(O)C(OC(=O)C5(C)OC5C)C5(C)CC3(O)C(C)(C5CC(=O)OC)C14O2,0.98159,Inactive
-Cl.N=C(N)NC(=N)NCCc1ccccc1,1.025325,Inactive
-NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O,1.1991,Inactive
-O=C1CCCC2C3CC(CN12)C1CCCCN1C3.[O-][Cl+3]([O-])([O-])O,1.1768,Inactive
-O=C(CO)C(O)C(O)C(O)CO,0.97153,Inactive
-Cl.ClCCN(CCCl)CCCl,1.1157,Inactive
-O=c1cc(-c2ccccc2)oc2c(O)c(O)ccc12,0.954315,Inactive
-C[N+](C)(C)CC(O)CC(=O)[O-],0.989425,Inactive
-Cl.NCCCC(=O)O,0.905435,Inactive
-O=C1CCCC2C3CCC[N+]4([O-])CCCC(CN12)C34,1.002445,Inactive
-CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)CO)C2(C)C=CC(=O)C=C12,1.1766,Inactive
-N#CC1CC2CC2N1C(=O)C(N)C12CC3CC(CC(O)(C3)C1)C2,1.0626,Inactive
-CC1CCC2(OC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CC(=O)C3(C)C1C2C,0.91267,Inactive
-NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O,1.07495,Inactive
-O=[N+]([O-])NC1=NCCN1Cc1ccc(Cl)nc1,1.2167,Inactive
-CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1,0.894225,Inactive
-COC1C(O)C(O)C(O)C(O)C1O,0.97035,Inactive
-Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O,0.923205,Inactive
-COc1c(OC)c2occc2c2oc(=O)ccc12,1.03675,Inactive
-CCOC(=O)n1ccn(C)c1=S,1.08725,Inactive
-COC1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3,0.440705,Inactive
-CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)O,0.96093,Inactive
-CC1CN(c2c(F)c(F)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC(C)N1,0.04856,Active
-CC(C)Cc1ccc(C(C)C(=O)O)cc1,0.93336,Inactive
-COC1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21,0.0447805,Active
-O=C(OC1Cc2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1,1.05055,Inactive
-O=C1C(CCC(O)c2ccc(F)cc2)C(c2ccc(O)cc2)N1c1ccc(F)cc1,0.879575,Inactive
-CC=C(C)C(=O)OC1CC(OC(C)=O)C2(C(=O)OC)COC3C2C12COC(O)(C(=O)OC)C2C(C)(C12OC1(C)C1CC2OC2OC=CC21O)C3O,0.94184,Inactive
-CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCN4C)CC1,0.0474895,Active
-CC(=O)OC12COC1CC(O)C1(C)C(=O)C(O)C3=C(C)C(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c4ccccc4)CC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C.O.O.O,0.722265,Inactive
-CC1(C)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)c6ccccc6)C(C)(C)C5CCC43C)C2C1,0.896395,Inactive
-O.O=P1(N(CCCl)CCCl)NCCCO1,1.09065,Inactive
-O=C(C=Cc1ccc(O)c(O)c1)C=C(O)C=Cc1ccc(O)c(O)c1,0.9843,Inactive
-O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,1.04255,Inactive
-CC1(C)OC2COC3(COS(N)(=O)=O)OC(C)(C)OC3C2O1,0.850465,Inactive
-CCCCCCCCCCCCCCCCCCOCC(O)CO,1.01489,Inactive
-COc1cc(-c2coc3cc(OC4OC(CO)C(O)C(O)C4O)c(OC)c(O)c3c2=O)cc(O)c1OC,1.093,Inactive
-CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O,1.144,Inactive
-Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1,0.969015,Inactive
-COc1cc(C(=O)O)cc(OC)c1OC,1.08365,Inactive
-COc1cc(OC)c2c(c1Cl)OC1(C2=O)C(O)=CC(=O)CC1C,0.92479,Inactive
-Nc1nc(N)nc(NC2CC2)n1,0.89464,Inactive
-CN1C(C(=O)Nc2ccccn2)=C(O)c2sc(Cl)cc2S1(=O)=O,0.981775,Inactive
-Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,1.075,Inactive
-Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)[O-])c5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c45)ccc3C)c2)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+],0.99196,Inactive
-CN(CCCl)CCCl,0.91288,Inactive
-O=c1cc(-c2ccccc2O)oc2cc(O)ccc12,1.0826,Inactive
-COc1ccc2c(c1)OC1c3ccc(OC)cc3OCC21,0.892985,Inactive
-COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.Cl,0.958605,Inactive
-CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1,0.765325,Inactive
-Nc1nc2cc(Cl)ccc2o1,0.75269,Inactive
-Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1,1.03735,Inactive
-CN1C2CCC1CC(O)C2,1.1205,Inactive
-CC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,1.035415,Inactive
-COC(=O)c1c(C)cc(O)cc1O,0.963815,Inactive
-CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,0.98552,Inactive
-C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12.O=C(O)C(O)C(O)C(O)C(O)CO,0.94905,Inactive
-CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21.Cl,0.87512,Inactive
-CC(C)(CO)C(O)C(=O)NCCC(=O)[O-].[Na+],1.0257,Inactive
-CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2.O=C(O)C=CC(=O)O,1.16685,Inactive
-Br.CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C(O)C2,1.09585,Inactive
-O=c1c(O)c(-c2ccccc2)oc2ccccc12,1.0425,Inactive
-CNCC(O)c1ccc(O)cc1.CNCC(O)c1ccc(O)cc1.O=C(O)C(O)C(O)C(=O)O,1.06485,Inactive
-COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,1.050005,Inactive
-CC(COc1ccccc1)N(CCCl)Cc1ccccc1.Cl,1.0185,Inactive
-CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1,1.12905,Inactive
-NCC1OC(OC2C(N)CC(N)C(O)C2OC2OC(CO)C(O)C2O)C(N)C(O)C1O.O=S(=O)(O)O,0.779595,Inactive
-C=C(C)C1COc2cc3oc(=O)ccc3cc2O1,1.1057,Inactive
-C#CC1(O)CCC2C3CCc4cc(OC)ccc4C3CCC21C,0.88683,Inactive
-CC12CCC(=O)C=C1C1CC1C1C2CCC2(C)C1C1CC1C21CCC(=O)O1,1.07535,Inactive
-CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2ccco2)cc1,1.00583,Inactive
-CC#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(N(C)C)cc3)CC21C,0.934205,Inactive
-O=c1cc(-c2cccc(O)c2)oc2ccc(O)cc12,0.98169,Inactive
-CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1,0.944435,Inactive
-O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Li+].[Li+].[Li+],1.17,Inactive
-CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,1.07575,Inactive
-CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO,1.0261,Inactive
-Cc1ccccc1OCC(O)CO,1.03865,Inactive
-Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1,0.929205,Inactive
-CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1.Cl,0.996235,Inactive
-CC(NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12.Cl,0.0466595,Active
-CC(O)C(=O)O.CCOc1ccc2nc3cc(N)ccc3c(N)c2c1,0.2847,Inactive
-CC1(C)C(O)CC(=O)C2(C)C1CC(=O)C1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC321,1.0936,Inactive
-NC(=O)c1ncn(C2OC(CO)C(O)C2O)n1,0.645315,Inactive
-O=c1cc(-c2ccccc2)oc2ccccc12,0.99527,Inactive
-CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1,0.78418,Inactive
-CC1OC1P(=O)([O-])[O-].[Ca+2],1.0843,Inactive
-CCCCOc1ccc(OCCCN2CCOCC2)cc1.Cl,1.05885,Inactive
-Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,0.964625,Inactive
-CN(C)C(=S)SSC(=S)N(C)C,0.51846,Inactive
-CC(C)c1cc2c(c(O)c1O)C1(C(=O)O)CCCC(C)(C)C1CC2,0.86132,Inactive
-Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,1.04755,Inactive
-Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O,1.1587,Inactive
-Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O,0.20171,Inactive
-CCCCOC(=O)CCCCCCC(=O)OCCCC,0.918665,Inactive
-COc1cc(OC)c2c(=O)c(OC)c(-c3ccccc3)oc2c1,1.017,Inactive
-CCC(=O)OC(OP(=O)(CCCCc1ccccc1)CC(=O)N1CC(C2CCCCC2)CC1C(=O)[O-])C(C)C.[Na+],1.0056,Inactive
-CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO,1.04955,Inactive
-COc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1OC.Cl,1.004675,Inactive
-CC1OC(OCC2OC(Oc3c(-c4ccc(OCCO)c(OCCO)c4)oc4cc(OCCO)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O,1.04698,Inactive
-c1ccc2c(c1)sc1ccccc12,1.07185,Inactive
-COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O,0.9397,Inactive
-COc1cc(O)c2c(=O)cc(C)oc2c1CC=C(C)C,0.918475,Inactive
-O=C(O)c1cccc(C(=O)O)n1,0.89073,Inactive
-C=CCCCCCCCCC(=O)O,0.953645,Inactive
-Cl.NCC(N)C(=O)O,0.966515,Inactive
-O=C([O-])CCCO.[Na+],1.1131,Inactive
-CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,1.0263,Inactive
-NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CSC12)c1ccccc1,0.049089,Active
-C[N+]1([O-])C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,0.950665,Inactive
-CN(C)c1cnccn1.O=S(=O)(O)O,1.02876,Inactive
-O=[N+]([O-])c1ccc([As](=O)(O)O)cc1,0.966735,Inactive
-Cl.Cl.N=C(N)N,0.937835,Inactive
-CC(=O)Oc1ccc2c(C)cc(=O)oc2c1,1.0889,Inactive
-Cl.NCC(=O)CCC(=O)O,1.21835,Inactive
-CC(N)(Cc1ccc(O)c(O)c1)C(=O)O,1.1062,Inactive
-COc1cc(C=CC(=O)O)cc(OC)c1O,1.024115,Inactive
-CC1(C)CCCC2(C)C1CCC1(C)OCCC12,1.11145,Inactive
-CC(=O)OC1CCC2(C)C(CCC3(C)C2CCC24OC(=O)C5(CCC(C)C(C)C52)CCC34C)C1(C)C,1.02432,Inactive
-O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,0.967005,Inactive
-CON=C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN.CS(=O)(=O)O,0.041876,Active
-CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(=O)OC)C(OC(C)=O)C5(CC)C=CCN6CCC43C65)C2)C1.O=S(=O)(O)O,0.93188,Inactive
-CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=CC(O)CC(O)CC(=O)[O-].[Ca+2],0.98546,Inactive
-CCC(=O)OC1(C(=O)SCF)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,0.97106,Inactive
-Cc1ccc(=O)n(-c2ccccc2)c1,0.973255,Inactive
-CC1C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,0.0498545,Active
-COS(=O)(=O)[O-].COc1cc(N)cn[n+]1-c1ccccc1,0.987015,Inactive
-CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C,1.000495,Inactive
-CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2-c2noc([O-])n2)cc1.[K+],1.16725,Inactive
-COC(=O)Nc1nc2ccc(S(=O)c3ccccc3)cc2[nH]1,0.86832,Inactive
-CNC(=O)CSP(=S)(OC)OC,1.07185,Inactive
-CCOC(=O)c1c(C)cc(OC)cc1O,0.917155,Inactive
-CCCCCCCCCc1ccc(O)cc1,1.01605,Inactive
-CC1(C)C(O)CC(O)C2(C)C1CC(=O)C1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC321,1.00205,Inactive
-N#CC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)c1ccccc1,1.05205,Inactive
-COc1ccccc1OCC(O)CO,1.1121,Inactive
-Cc1ccc(S(=O)(=O)O)cc1.NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1.O,0.0925355,Active
-Cl.NNc1nncc2ccccc12,1.012275,Inactive
-O=C(CCBr)N1CCN(C(=O)CCBr)CC1,0.98147,Inactive
-NC(C(=O)O)C(O)C(=O)O,1.07685,Inactive
-N=C(N)NCCN1CCCCCCC1.O=S(=O)(O)O,1.00402,Inactive
-CCCCOC(=O)c1ccc(N)cc1,1.00648,Inactive
-Cc1scc2c1N(C(=O)CN1CCN(C)CC1)c1ccccc1NC2=O.Cl,0.043984,Active
-COc1ccc2cc(C(C)C(=O)O)ccc2c1,1.1776,Inactive
-COc1cc(C(=O)NCCCCCC(=O)O)cc(OC)c1OC,1.12445,Inactive
-COc1c2occc2c(OC)c2c(=O)cc(C)oc12,1.0918,Inactive
-CCC(C(C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O,0.9466,Inactive
-CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O,1.118,Inactive
-Cc1cccc(C(=O)O)c1O,1.02995,Inactive
-C#CC(C)(O)CC,1.0534,Inactive
-CCC(=C(c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.642465,Inactive
-CN(C)CCOC(C)(c1ccccc1)c1ccccn1.O=C(O)CCC(=O)O,0.78665,Inactive
-CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.[Cl-],0.046906,Active
-O=C(CCCCCCC(=O)Nc1ccccc1)NO,1.18045,Inactive
-NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.O.O=P(O)(O)O,0.870365,Inactive
-CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.O=C(O)C=CC(=O)O,1.04165,Inactive
-CC(=O)c1c(O)cc(O)cc1O,0.863305,Inactive
-O=C(O)C=CC=Cc1ccccc1,0.894475,Inactive
-CC(=O)NCCCCCC(=O)O,0.987425,Inactive
-CCC(=O)Oc1ccc2c(c1)CCC1C2CCC2(C)C1CC(OC(=O)CC)C2OC(=O)CC,0.779385,Inactive
-COc1ccc(C(C)C(=O)c2ccc(O)cc2O)cc1,0.85613,Inactive
-CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O,1.15045,Inactive
-CC(=O)OC1CC(OC(C)=O)C2(C)C(CC(OC(C)=O)C3(C)C2CCC2(C)C(c4ccoc4)OC(=O)C4OC423)C1(C)C,1.1458,Inactive
-COc1ccc(OC)c(C(O)CNC(=O)CN)c1.Cl,1.1238,Inactive
-C=CC1CN2CCC1CC2C(OC(=O)OCC)c1ccnc2ccc(OC)cc12,0.91201,Inactive
-CN1CCc2c(c3ccccc3n2Cc2ccccc2)C1,0.930505,Inactive
-COc1ccc(-c2coc3cc(O)ccc3c2=O)c(OC)c1OC,1.1519,Inactive
-CCCCOC(=O)c1ccccc1C(=O)OCCCC,1.1148,Inactive
-COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1,1.08795,Inactive
-NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O,1.02374,Inactive
-CN(C)CCCN1c2ccccc2Sc2ccccc21.Cl,0.88583,Inactive
-Cl.NCCc1ccccc1,0.983315,Inactive
-CCOc1ccc(NC(=O)CC(C)O)cc1,0.97647,Inactive
-CCOC(=O)c1ccc(O)cc1,0.95418,Inactive
-NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O,1.009085,Inactive
-CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,0.906695,Inactive
-COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1OC,0.9298,Inactive
-CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O,0.394435,Inactive
-CCCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C,1.0727,Inactive
-NC(=O)c1cn(Cc2c(F)cccc2F)nn1,0.997875,Inactive
-C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOCC(=O)O)c3csc(N)n3)C2SC1,1.0116,Inactive
-COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1,1.1129,Inactive
-COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC,1.08095,Inactive
-Cl.N=C(NN=Cc1ccc(Cl)cc1)NN=Cc1ccc(Cl)cc1,0.609345,Inactive
-NC(=O)c1ccc([N+](=O)[O-])cc1Cl,1.10895,Inactive
-CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1,1.010525,Inactive
-COc1ccc(C(=O)c2ccccc2O)c(O)c1,0.931725,Inactive
-Cc1c(Cl)cccc1Nc1ncccc1C(=O)O,1.00755,Inactive
-O=C(C=Cc1ccc(O)cc1)c1ccccc1O,0.90399,Inactive
-Cl.NC(=O)CCC(N)C(=O)O,1.025835,Inactive
-CCNC1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl,1.10985,Inactive
-COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1OC,0.83375,Inactive
-Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.O=[N+]([O-])O,0.9799,Inactive
-COc1ccc(-c2coc3cc(OC(C)=O)cc(OC(C)=O)c3c2=O)cc1,0.93006,Inactive
-COc1ccc(C(=O)c2ccc(C)cc2)c(O)c1,1.012485,Inactive
-O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,1.08765,Inactive
-O=C(O)c1cc(=O)[nH]c(=O)[nH]1,1.01182,Inactive
-CC(N)C(O)c1ccccc1.Cl,1.06155,Inactive
-CCC=CCC1=C(C)CCC1=O,0.878335,Inactive
-CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,0.86624,Inactive
-CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1.Cl,1.1712,Inactive
-Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1,1.15155,Inactive
-Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1,0.84944,Inactive
-S=C=Nc1ccc(N=C=S)cc1,1.01615,Inactive
-O=CC(O)C(O)C(O)CO,1.01515,Inactive
-CC1C=CC=CC=CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)O,1.020935,Inactive
-CC1(C)C=Cc2c(c3c(c4c(=O)c(-c5ccc(O)c(O)c5)coc24)OC(C)(C)CC3)O1,0.98141,Inactive
-COC(=O)c1c(C)c2c(c(C)c1OC)OC(=O)c1c(C)c(Cl)c(OC)c(Cl)c1O2,1.17425,Inactive
-COc1cc2ccc(=O)oc2c(OC)c1OC,1.01728,Inactive
-Oc1c(Br)cc(Br)c2cccnc12,0.37936,Inactive
-CC1OC(n2cc(F)c(=O)[nH]c2=O)C(O)C1O,1.002395,Inactive
-NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)[O-].[Na+],0.95125,Inactive
-Cc1ncc(CO)c(CO)c1O.Cl,1.0547,Inactive
-Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1,0.90347,Inactive
-CC(CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1.O=C(O)C=CC(=O)O,1.09897,Inactive
-O=C(O)c1ccccc1,0.946375,Inactive
-CCOc1ccccc1C(N)=O,0.926305,Inactive
-CC(=O)CC1CCCCN1.Cl,1.00966,Inactive
-CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)O,1.04836,Inactive
-COc1c2ccoc2nc2c(OC)c(OCC(O)C(C)(C)O)ccc12,1.018745,Inactive
-Cl.NCCCC(N)C(=O)O,0.979095,Inactive
-COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1.Cl,1.043,Inactive
-CC(=O)Nc1ncc([N+](=O)[O-])s1,0.922725,Inactive
-CCC(NC(C)C)C(O)c1ccc(O)c(O)c1.CS(=O)(=O)O,1.0363,Inactive
-CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1,1.0283,Inactive
-O=c1[nH]cnc2c1ncn2C1CCC(CO)O1,0.609115,Inactive
-CC(CCC(=O)O)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C,1.1438,Inactive
-O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12,1.0291,Inactive
-CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1,1.0558,Inactive
-O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46.O=S(=O)(O)O,1.0228,Inactive
-CCC(=O)OC(CC(=O)O)C[N+](C)(C)C.[Cl-],1.0483,Inactive
-NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-].[Na+],0.99399,Inactive
-CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,0.877655,Inactive
-COc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1OC,1.1218,Inactive
-CC(=O)OC1CC2CC(OC(C)=O)C3(C)C(CCC4(C)C(c5ccoc5)OC(OC(C)=O)C5OC543)C2(C)C(OC(C)=O)C1,1.0894,Inactive
-CC(O)C1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)C(C)C12,0.30716,Inactive
-CNCC(O)C(O)C(O)C(O)CO,1.0742,Inactive
-CC(O)C1C(=O)N2C(C(=O)O)=C(SC3CNC(C(=O)N(C)C)C3)C(C)C12,0.051712,Active
-CN1C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2.Cl,1.1271,Inactive
-CC12CCC(=O)C=C1C=CC1C2CCC2(C)C1CCC21CCC(=O)O1,1.18395,Inactive
-O=C(Oc1ccccc1C(=O)O)c1ccccc1O,1.0382,Inactive
-CC1(C(=O)[O-])CCC2(C)CCC3C(=CC(=O)C4C3(C)CCC3C(C)(C)C(OC5OC(C(=O)[O-])C(OC6OC(C(=O)[O-])C(O)C(O)C6O)C(O)C5O)CCC34C)C2C1.[NH4+].[NH4+].[NH4+],1.05925,Inactive
-O.O=c1ccc2cc(OC3OC(CO)C(O)C(O)C3O)c(O)cc2o1,1.073075,Inactive
-NCCCC(O)(P(=O)(O)O)P(=O)(O)O.O.O.O.[Na+],1.1122,Inactive
-O=C1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)N1,0.046195,Active
-Cl.NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1,0.0438055,Active
-COc1cc(C=O)cc(OC)c1OC,1.04195,Inactive
-CN1C(=O)CC(C)(c2ccccc2)C1=O,1.10345,Inactive
-Cl.NC(CO)C(=O)NNCc1ccc(O)c(O)c1O,0.940835,Inactive
-CN1CCC(=C2c3ccccc3CCc3sccc32)CC1.O=C(O)CC(O)C(=O)O,1.07188,Inactive
-CN(C)CCOc1ccc(C(=C(CCCl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.721755,Inactive
-O=C(c1cccnc1)N1CCOCC1,0.916695,Inactive
-C=C(C)C1CC=C(C)CC1,0.97469,Inactive
-COc1c(O)cccc1O,0.842975,Inactive
-CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,1.0918,Inactive
-CC12CCC3C(CCC4CC(=O)CCC43C)C1CCC2=O,0.86197,Inactive
-CCCc1cc(=O)[nH]c(=S)[nH]1,1.04825,Inactive
-CC1CCC2C(C)(C)C3CC12CCC3(C)O,1.0535,Inactive
-O.OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,1.014535,Inactive
-Cl.Nc1c(Br)cc(Br)cc1CNC1CCC(O)CC1,1.0907,Inactive
-COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)CC(=O)C12,1.1094,Inactive
-O=C1C(O)=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21,1.1919,Inactive
-CCCCCN(CCCCC)C(=O)C(CCC(=O)[O-])NC(=O)c1ccc(Cl)c(Cl)c1.[Na+],1.0567,Inactive
-COc1cc(C=CC(=O)O)ccc1O,0.84644,Inactive
-CC(=O)NC1C(NC(=N)N)C=C(C(=O)O)OC1C(O)C(O)CO,1.0948,Inactive
-COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1,1.053,Inactive
-NC(=O)NC(CCC(=O)O)C(=O)O,1.057535,Inactive
-COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-],0.912425,Inactive
-Cc1cc(=O)oc2cc(O)c(O)cc12,1.03981,Inactive
-Nc1ccn(C2CSC(CO)O2)c(=O)n1,0.947825,Inactive
-CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1.O=C(O)C=CC(=O)O,0.974,Inactive
-C=C1CCC=C(C)CCC2C1CC2(C)C.O,1.05975,Inactive
-C[n+]1cccc(C(=O)[O-])c1,0.93377,Inactive
-CCN(CCCc1ccccc1)CCCc1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.88079,Inactive
-O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O,0.93918,Inactive
-COc1c2occc2cc2ccc(=O)oc12,0.905025,Inactive
-CC(C)(C)NCC(O)c1ccccc1Cl.Cl,1.0622,Inactive
-Cc1ccc(C(C)C)cc2c(C)ccc1-2,1.09465,Inactive
-O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1,1.0947,Inactive
-OCC1OC(OC2C(CO)OC(O)(CO)C2O)C(O)C(O)C1O,1.03381,Inactive
-O=C1c2ccccc2C(=O)c2c1ccc(O)c2O,1.1427,Inactive
-COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC.Cl,1.0426,Inactive
-COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,0.919045,Inactive
-COc1ccc2nc(S(=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1,1.0582,Inactive
-CCCC(C)C1(CC)C(=O)N=C([S-])NC1=O.[Na+],0.85312,Inactive
-O=C(O)C=Cc1ccc(Cn2ccnc2)cc1,0.95254,Inactive
-CCN(CC)S(=O)(=O)c1ccc(C(=O)O)cc1,1.04565,Inactive
-O=C([O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+],1.02635,Inactive
-Cl.O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1,0.0493065,Active
-NC(CO)(CO)CO.O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O,0.914475,Inactive
-CNC1CCC2Nc3ccc(C(N)=O)cc3C2C1.O=C(O)CCC(=O)O,1.017015,Inactive
-CC=C(C(=CC)c1ccc(O)cc1)c1ccc(O)cc1,0.95287,Inactive
-COC1=CC2C3Cc4ccc(OC)c(O)c4C2(CCN3C)CC1=O,1.050785,Inactive
-ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,1.02666,Inactive
-COc1ccc2c(=O)ccoc2c1,0.85073,Inactive
-Cc1cn[nH]c1,1.03255,Inactive
-C=C1c2cccc(O)c2C(=O)C2=C(O)C3(O)C(=O)C(C(N)=O)=C(O)C(N(C)C)C3C(O)C12.Cl,0.0546065,Active
-CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)Cc3cccs3)C2SC1.[Na+],0.0434565,Active
-O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1,0.92806,Inactive
-COc1cc(C(C)=O)ccc1O,1.0916,Inactive
-COC1C(C(=O)O)OC(C)C(O)C1O.COC1OC(C(=O)O)C(O)C(O)C1O,0.861715,Inactive
-Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,1.0854,Inactive
-CN1CCN2c3ncccc3Cc3ccccc3C2C1,0.988385,Inactive
-O=P([O-])(O)C(O)(Cc1cccnc1)P(=O)(O)O.[Na+],1.0804,Inactive
-CC(O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.[Gd+3],1.08735,Inactive
-CC1C=CC=CCCC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)O,1.05995,Inactive
-CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21,1.04632,Inactive
-CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1,0.978675,Inactive
-CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1,1.02841,Inactive
-CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1,1.0562,Inactive
-CCCCCCCCCCCCCCCC(=O)OCC(O)CO,0.9336,Inactive
-O=C(O)CN1C(=O)c2cccc3cccc(c23)C1=O,0.98984,Inactive
-COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1O,1.0332,Inactive
-CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1,0.38201,Inactive
-C(=CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cc1ccccc1,1.035,Inactive
-CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O,0.93835,Inactive
-CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1.O.[Cl-],0.934465,Inactive
-O=C(O)C=CC(=O)O.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1,0.300125,Inactive
-C[N+](C)(C)CCCCCC[N+](C)(C)C.[Br-].[Br-],0.861725,Inactive
-CC(C)CC(N)=O,1.0761,Inactive
-CC1(C)C(=O)C2CC3(O)C4=CC(=O)OC(c5ccoc5)C4(C)CCC3C(C)(C2=O)C1CC(=O)O,0.97925,Inactive
-CC1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1,1.0523,Inactive
-CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC21C,1.000325,Inactive
-O=C(OOC(=O)c1ccccc1)c1ccccc1,0.93822,Inactive
-CCCCC(CC)COC(=O)c1ccccc1O,0.851105,Inactive
-Cc1c(Cl)cccc1Nc1ccccc1C(=O)O,0.968585,Inactive
-COc1cc(-c2coc3cc(O)c(OC)c(O)c3c2=O)cc(O)c1OC,1.004685,Inactive
-COC1=C(O)C(=O)c2c(cc3oc(C(C)=O)c(O)c3c2O)C1=O,1.06615,Inactive
-O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1cc(I)cc(I)c1O,0.987065,Inactive
-CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1.Cl,1.000685,Inactive
-CC1(O)CCOC(=O)C1,0.907555,Inactive
-CNCC(O)c1ccc(O)c(O)c1.O=C(O)C(O)C(O)C(=O)O,1.1698,Inactive
-COc1ccc(C(=O)N2CCCC2=O)cc1,1.12025,Inactive
-O=C(NC1CCCCC1)NC1CCCCC1,1.00914,Inactive
-COc1cc(C)c2c(=O)c(-c3ccccc3)coc2c1,1.00056,Inactive
-COc1ccc(C=CC(=O)c2cc(O)ccc2O)cc1,0.897105,Inactive
-CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N.Cl,0.9547,Inactive
-CC1OC(OC2C(Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)OC(CO)C(O)C2O)C(O)C(O)C1O,1.005125,Inactive
-COc1ccc2c(=O)cc(-c3ccccc3OC)oc2c1,1.0423,Inactive
-Cc1cc(C=Cc2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1.O=C([O-])c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O,0.99576,Inactive
-CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2,1.04215,Inactive
-CC1CCC2C(C)C(=O)OC3OC4(C)CCC1C32OO4,0.565745,Inactive
-COc1cc2c(cc1O)CCNC2C,1.1455,Inactive
-CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCO,0.99346,Inactive
-COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[nH]2)c1OC,1.03658,Inactive
-C=CC(C)(O)CCC=C(C)CCC=C(C)C,0.898115,Inactive
-Cc1ccc(S(=O)(=O)[N-]Cl)cc1.[Na+],1.0495,Inactive
-CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=NOCOCCOC)C(C)C(O)C1(C)O,0.613215,Inactive
-CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN.CS(=O)(=O)O,0.94781,Inactive
-CNCc1ccccc1.Cl,0.92671,Inactive
-CCOc1ccc(NC(C)=O)cc1,1.1446,Inactive
-Cl.NCCCC(N)(C(=O)O)C(F)F.O,0.86705,Inactive
-Cl.Clc1ccc2nsnc2c1NC1=NCCN1,0.951675,Inactive
-Nc1ccc(C(=O)NCC(=O)O)cc1,1.16035,Inactive
-N#CCC(=O)NN,1.07775,Inactive
-CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1.Cl,0.96263,Inactive
-Cc1cc(O)c(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC23)c2ccc(O)cc2)cn1,0.041572,Active
-CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O,0.46268,Inactive
-O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1,1.1878,Inactive
-COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12.O=P(O)(O)O,0.530845,Inactive
-COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1,0.9599,Inactive
-CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1Cc2ccccc2CC1C(=O)O,1.08395,Inactive
-O=C(O)CCCN1C(=O)c2cccc3cccc(c23)C1=O,1.0991,Inactive
-CC(CCC(=O)[O-])C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C.[Na+],1.0022,Inactive
-O=C([O-])C1=C(CSc2nnnn2CS(=O)(=O)[O-])CSC2C(NC(=O)C(O)c3ccccc3)C(=O)N12.[Na+].[Na+],0.043985,Active
-OCC1OC(OC2C(O)C(CO)OC2(CO)OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,1.0802,Inactive
-Cl.N=C(N)NN,0.909215,Inactive
-Br.CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,0.984315,Inactive
-Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1.Cl,0.99049,Inactive
-CN(C)CCC=C1c2ccccc2COc2ccccc21.Cl,1.03015,Inactive
-O=C([O-])c1ccccc1-c1c2cc(Br)c(=O)cc-2oc2c([Hg]O)c([O-])c(Br)cc12.[Na+].[Na+],0.91193,Inactive
-CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(C(C)=O)C(=O)C12C,1.09915,Inactive
-O=C(O)c1cc(=O)c2ccccc2o1,1.019375,Inactive
-CCCCC(O)c1ccccc1,0.972765,Inactive
-O=C(Cn1cnnn1)NC1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CSC12,0.0457185,Active
-COC1C(O)C(C)OC(OC2CCC3(C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C1O,0.943355,Inactive
-Oc1ccc2ccccc2c1,0.764145,Inactive
-CC1(C)CCCC2(C)C1CCC1(C)OC(=O)CC12,0.873315,Inactive
-O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21,1.0911,Inactive
-CC12CCCC(O)(C1)C1CC(C)(C)C1CC2,1.09885,Inactive
-Nc1ccc(C(=O)[O-])cc1.[K+],1.009945,Inactive
-NC(CSCSCC(N)C(=O)O)C(=O)O,0.91738,Inactive
-CC12CCC3C(=CCc4cc(O)ccc43)C1CCC2=O,0.988065,Inactive
-CC(=O)OC1CC2C(C)(C)C(=O)C3OC3C2(C)C2CCC3(C)C(c4ccoc4)OC(=O)C4OC43C12C,1.06695,Inactive
-COc1ccc(-c2cc(=O)c3c(O)cc(OC)cc3o2)cc1,1.0689,Inactive
-COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,0.894285,Inactive
-C=CC=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O,1.0248,Inactive
-COc1ccc2c(c1)OCC(Cc1ccc(OC)c(O)c1)C2=O,0.83942,Inactive
-NCCC(=O)NC(Cc1c[nH]cn1)C(=O)O,0.933215,Inactive
-Cc1c(O)c(=O)ccn1C,0.98516,Inactive
-CCCC1CC(C(=O)NC(C(C)O)C2OC(SC)C(O)C(O)C2O)N(C)C1.Cl,0.87263,Inactive
-COc1ccc2c(c1)OCC(=Cc1ccc(OC)c(O)c1)C2=O,1.04915,Inactive
-COc1c2ccoc2c(OC)c2oc(=O)ccc12,0.804465,Inactive
-CCOCCOc1ccccc1C(N)=O,1.16255,Inactive
-CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,0.99177,Inactive
-Nc1ccn(C2CCC(CO)O2)c(=O)n1,1.0993,Inactive
-CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O,1.05843,Inactive
-CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1.Cl,0.97647,Inactive
-Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1)N2C=O.[Ca+2],1.050565,Inactive
-Nc1ccc(O)c(C(=O)O)c1,1.014635,Inactive
-CC(C(=O)O)c1ccc2c(c1)Cc1cccnc1O2,0.302435,Inactive
-c1ccc2[nH]c(-c3cscn3)nc2c1,0.999975,Inactive
-CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1.O=C(O)C(=O)O,0.9382,Inactive
-CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)O,0.91244,Inactive
-COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC.CS(=O)(=O)O,1.04635,Inactive
-CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1.Cl,1.0744,Inactive
-Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1.O=C(O)C=CC(=O)O,1.0367,Inactive
-Nc1ccc(S(=O)(=O)[O-])cc1.Nc1ccc(S(=O)(=O)[O-])cc1.[Zn+2],1.02745,Inactive
-CCCCCC1C(=O)OC(C)C(NC(=O)c2cccc(NC=O)c2O)C(=O)OC(C)C1OC(=O)CC(C)C,0.84859,Inactive
-CC1NC(=O)C2CCCN2C(=O)C(CC(N)=O)NC(=O)C2CSSCC(N)C(=O)NC3CSSCC(NC1=O)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)O)CSSCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(=O)O)NC3=O)C(=O)N2,1.03007,Inactive
-CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+],1.1008,Inactive
-N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl,0.80708,Inactive
-COc1cc(OC)c2ccc(=O)oc2c1,1.05495,Inactive
-CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)[O-].[K+],0.576135,Inactive
-C=C(NC(=O)C(=C)NC(=O)c1csc(C2=NC3c4csc(n4)C4NC(=O)c5csc(n5)C(C(C)(O)C(C)O)NC(=O)C5CSC(=N5)C(=CC)NC(=O)C(C(C)O)NC(=O)c5csc(n5)C3(CC2)NC(=O)C(C)NC(=O)C(=C)NC(=O)C(C)NC(=O)C(C(C)CC)NC2C=Cc3c(C(C)O)cc(nc3C2O)C(=O)OC4C)n1)C(N)=O,1.13485,Inactive
-COC1C(=O)C2(C)C(OC)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C,0.892115,Inactive
-CC(Cc1ccc(O)c(O)c1)(NN)C(=O)O,0.88066,Inactive
-C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1.O=C(O)C=CC(=O)O,0.5204,Inactive
-CCOC(=O)C1=CC(OC(CC)CC)C(NC(C)=O)C(N)C1.O=P(O)(O)O,0.949955,Inactive
-CC(C)(S)C(N)C(=O)O.NCCO,1.06585,Inactive
-CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O,0.975795,Inactive
-Cl.Fc1ccc(C2CCNCC2COc2ccc3c(c2)OCO3)cc1,0.844415,Inactive
-CC(=O)Oc1ccccc1C(=O)O,1.0289,Inactive
-CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1,0.876785,Inactive
-CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1.Cl,1.0819,Inactive
-O=c1cc(-c2ccccc2O)oc2ccc(O)cc12,0.990205,Inactive
-COc1ccc(O)c(C(C)(C)C)c1,0.926235,Inactive
-O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(OC3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12,0.89417,Inactive
-CC(=O)NC(CCC(N)=O)C(=O)O,0.98207,Inactive
-C#CC1(O)CCC2C3CCc4cc(OC5CCCC5)ccc4C3CCC21C,1.02395,Inactive
-COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1,1.07485,Inactive
-COc1cc(C=CC(=O)O)cc(OC)c1OC,1.0699,Inactive
-O=C(O)c1cc(O)c2cccc(O)c2n1,0.94498,Inactive
-CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12.Cl,0.98372,Inactive
-NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1,1.00365,Inactive
-CC(C)(O)c1ccccc1CCC(SCC1(CC(=O)[O-])CC1)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1.[Na+],0.7415,Inactive
-CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O.Cl,1.0904,Inactive
-CCN(CC)CCOC(=O)c1ccc(N)cc1.Cl,1.0773,Inactive
-O=C1c2c(O)cccc2C(C2OC(CO)C(O)C(O)C2O)c2cc(CO)cc(O)c21,0.87809,Inactive
-CC(COc1ccc(Oc2ccccc2)cc1)Oc1ccccn1,0.97223,Inactive
-COC1(NC(=O)CSCC#N)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CSC21.[Na+],0.0458265,Active
+Name,SMILES,Mean_Inhibition,Activity,id,pubchem_id,pubchem_name
+OSAJIN,CC(C)=CCc1c2c(c3occ(-c4ccc(O)cc4)c(=O)c3c1O)C=CC(C)(C)O2,0.883485,Inactive,10011876,95168.0,osajin
+CYCLOHEXIMIDE,CC1CC(C)C(=O)C(C(O)CC2CC(=O)NC(=O)C2)C1,0.206035,Inactive,10022076,2900.0,"4-[2-(3,5-dimethyl-2-oxocyclohexyl)-2-hydroxyethyl]piperidine-2,6-dione"
+CHLORMEZANONE,CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1,0.979115,Inactive,10030807,2717.0,chlormezanone
+NOBILETIN,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1OC,0.83375,Inactive,10030844,72344.0,nobiletin
+HALAZONE,O=C(O)c1ccc(S(=O)(=O)N(Cl)Cl)cc1,1.027025,Inactive,10040046,3552.0,halazone
+ATOVAQUONE,O=C1C(O)=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21,1.1919,Inactive,10042688,,
+CUELURE,CC(=O)CCc1ccc(OC(C)=O)cc1,0.897515,Inactive,10074441,19137.0,4-(p-acetoxyphenyl)-2-butanone
+AZLOCILLIN SODIUM,CC1(C)SC2C(NC(=O)C(NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2C1C(=O)[O-].[Na+],0.263095,Inactive,10093576,23684675.0,"sodium;3,3-dimethyl-7-oxo-6-[[2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate"
+COUMOPHOS,CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1,0.95502,Inactive,10102264,2871.0,coumaphos
+PENTAMIDINE ISETHIONATE,N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO.O=S(=O)(O)CCO,0.896595,Inactive,10109685,8813.0,pentamidine isethionate
+FASUDIL HYDROCHLORIDE,O=S(=O)(c1cccc2cnccc12)N1CCCNCC1,1.17455,Inactive,10118816,3547.0,fasudil
+FLUNARIZINE HYDROCHLORIDE,Cl.Cl.Fc1ccc(C(c2ccc(F)cc2)N2CCN(CC=Cc3ccccc3)CC2)cc1,0.93939,Inactive,10128636,35353.0,1-[bis(4-fluorophenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine;dihydrochloride
+IOTHALAMIC ACID,CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I,1.18165,Inactive,10132544,3737.0,iothalamic acid
+"ANDROSTA-1,4-DIEN-3,17-DIONE",CC12C=CC(=O)C=C1CCC1C2CCC2(C)C(=O)CCC12,1.010385,Inactive,10137384,2192.0,"10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthrene-3,17-dione"
+BENDAMUSTINE HYDROCHLORIDE,Cl.Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21,1.0888,Inactive,10158484,77082.0,bendamustine hydrochloride
+PROSCILLARIDIN A,CC1OC(OC2C=C3CCC4C(CCC5(C)C(c6ccc(=O)oc6)CCC45O)C3(C)CC2)C(O)C(O)C1O,0.97744,Inactive,10158959,4951.0,sandoscill
+KOBUSONE,CC1(C)CC2C(=O)CCC3OC3(C)CCC21,0.94569,Inactive,10171962,3440569.0,"4,12,12-trimethyl-5-oxatricyclo[8.2.0.0^{4,6}]dodecan-9-one"
+CORTISONE,CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO,1.02705,Inactive,10172814,521440.0,cortisone-[2h7]
+LEAD ACETATE,CC(=O)O[PbH2]OC(C)=O,0.90081,Inactive,10174781,164511932.0,lead(2+) dihydride;diacetate
+DIETHYLTOLUAMIDE,CCN(CC)C(=O)c1cccc(C)c1,0.980575,Inactive,10178442,4284.0,diethyltoluamide
+BOLDINE,COc1cc2c(cc1O)CC1c3c(cc(O)c(OC)c3-2)CCN1C,0.96387,Inactive,10185945,248507.0,"1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4h-dibenzo(de,g)quinoline-2,9-diol"
+PRAXADINE HYDROCHLORIDE,Cl.N=C(N)n1cccn1,0.041964,Active,10202577,2734672.0,pyrazole-1-carboxamidine monohydrochloride
+PAROMOMYCIN SULFATE,NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)C(O)C3N)C2O)C(N)C(O)C1O.O=S(=O)(O)O,0.915355,Inactive,10206925,5458443.0,"aminosiline, sulfate"
+AZELAIC ACID,O=C(O)CCCCCCCC(=O)O,1.1203,Inactive,10214186,2266.0,azelaic acid
+SULFAMETER,COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1,1.14195,Inactive,10224280,5326.0,sulfameter
+SULFAPHENAZOLE,Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1,0.85563,Inactive,10226532,5335.0,sulfaphenazole
+ISOKOBUSONE,C=C1CCC2C(CC2(C)C)C(=O)CCC1O,0.973945,Inactive,10233204,3860435.0,isokobusone
+LEVOCARNITINE PROPIONATE HYDROCHLORIDE,CCC(=O)OC(CC(=O)O)C[N+](C)(C)C.[Cl-],1.0483,Inactive,10252674,13020033.0,(+/-)-propionylcarnitine chloride
+MIANSERIN HYDROCHLORIDE,CN1CCN2c3ccccc3Cc3ccccc3C2C1.Cl,1.0286,Inactive,10255427,68551.0,mianserin hydrochloride
+ACETYLSALICYLANILIDE,CC(=O)Oc1ccccc1C(=O)Nc1ccccc1,0.93654,Inactive,10256550,3364609.0,acetic acid [2-[anilino(oxo)methyl]phenyl] ester
+MERBROMIN,O=C([O-])c1ccccc1-c1c2cc(Br)c(=O)cc-2oc2c([Hg]O)c([O-])c(Br)cc12.[Na+].[Na+],0.91193,Inactive,10270804,9853537.0,"disodium;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury(1+);hydroxide"
+PHENINDIONE,O=C1c2ccccc2C(=O)C1c1ccccc1,0.9396,Inactive,10280207,4760.0,phenindione
+ETHIONAMIDE,CCc1cc(C(N)=S)ccn1,0.97992,Inactive,10290301,2761171.0,ethionamide
+DIPHENYLPYRALINE HYDROCHLORIDE,CN1CCC(OC(c2ccccc2)c2ccccc2)CC1.Cl,1.01517,Inactive,10307694,66063.0,diphenylpyraline hydrochloride
+NITARSONE,O=[N+]([O-])c1ccc([As](=O)(O)O)cc1,0.966735,Inactive,10327055,66826.0,nitarsone
+BEPRIDIL HYDROCHLORIDE,CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1.Cl,1.00505,Inactive,10328898,50088.0,bepridil hydrochloride
+DOMPERIDONE,O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1,1.1573,Inactive,10358271,3151.0,domperidone
+AZADIRACHTIN,CC=C(C)C(=O)OC1CC(OC(C)=O)C2(C(=O)OC)COC3C2C12COC(O)(C(=O)OC)C2C(C)(C12OC1(C)C1CC2OC2OC=CC21O)C3O,0.94184,Inactive,10373472,2263.0,"dimethyl 10-(acetyloxy)-3,5-dihydroxy-4-(6a-hydroxy-7a-methyl-3a,6a,7,7a-tetrahydro-2,7-methanofuro(2,3-b)oxireno(e)oxepin-1a(2h)-yl)-4-methyl-8-((2-methylbut-2-enoyl)oxy)octahydro-1h,7h-naphtho(1,8a-c:4,5-b'c')difuran-5,10a(8h)-dicarboxylate"
+CADIN-4-EN-10-OL,CC1=CC2C(C(C)C)CCC(C)(O)C2CC1,0.758215,Inactive,10374767,519662.0,alpha-cadinol
+IRETOL,COc1c(O)cc(O)cc1O,0.89596,Inactive,10390940,4303263.0,"2-methoxybenzene-1,3,5-triol"
+SULFISOXAZOLE,Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C,0.893925,Inactive,10392769,5344.0,sulfisoxazole
+PIMAGEDINE HYDROCHLORIDE,Cl.N=C(N)NN,0.909215,Inactive,10402815,2734687.0,pimagedine hydrochloride
+TORSEMIDE,Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1,1.14,Inactive,10410255,41781.0,torsemide
+PIMOZIDE,O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,0.9386,Inactive,10428746,16362.0,pimozide
+CADAVERINE TARTRATE,NCCCN.O=C(O)C(O)C(O)C(=O)O,1.00589,Inactive,10458628,6710768.0,"2,3-dihydroxybutanedioic acid;propane-1,3-diamine"
+THIAMINE HYDROCHLORIDE,Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.Cl.[Cl-],1.0955,Inactive,10519560,6202.0,thiamine hydrochloride
+PIPERAZINE,C1CNCCN1,1.020595,Inactive,10523039,4837.0,piperazine
+FAMPROFAZONE,CC(C)c1c(CN(C)C(C)Cc2ccccc2)n(C)n(-c2ccccc2)c1=O,0.99769,Inactive,10525386,3326.0,famprofazone
+11(12)-EPOXY-URSOLOLACTONE ACETATE,CC(=O)OC1CCC2(C)C(CCC3(C)C2C2OC2C24OC(=O)C5(CCC(C)C(C)C52)CCC34C)C1(C)C,0.92529,Inactive,10529890,15598290.0,"(6,10,10,14,15,21,22-heptamethyl-25-oxo-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-9-yl) acetate"
+TRYPTAMINE,NCCc1c[nH]c2ccccc12,1.008055,Inactive,10575966,1150.0,tryptamine
+"3,4',5,6,7-PENTAMETHOXYFLAVONE",COc1ccc(-c2oc3cc(OC)c(OC)c(OC)c3c(=O)c2OC)cc1,1.12075,Inactive,10579401,521171.0,"3,4',5,6,7-pentamethoxyflavone"
+PRILOCAINE HYDROCHLORIDE,CCCNC(C)C(=O)Nc1ccccc1C.Cl,1.1072,Inactive,10582194,92163.0,prilocaine hydrochloride
+CLOPIDOGREL SULFATE,COC(=O)C(c1ccccc1Cl)N1CCc2sccc2C1.O=S(=O)(O)O,1.07165,Inactive,10633827,16757820.0,"methyl 2-(2-chlorophenyl)-2-(6,7-dihydrothieno[3,2-c]pyridin-5(4h)-yl)acetate sulfate"
+REBAMIPIDE,O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1,0.965255,Inactive,10642332,5042.0,rebamipide
+GEMIFLOXACIN MESYLATE,CON=C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN.CS(=O)(=O)O,0.041876,Active,10647039,3055173.0,"7-[3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid"
+alpha-MANGOSTIN,COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C,0.806475,Inactive,10650272,5281650.0,mangostin
+MELATONIN,COc1ccc2[nH]cc(CCNC(C)=O)c2c1,1.0386,Inactive,10692013,896.0,melatonin
+"DEOXYSAPPANONE B 7,4'-DIMETHYL ETHER",COc1ccc2c(c1)OCC(Cc1ccc(OC)c(O)c1)C2=O,0.83942,Inactive,10693564,4026888.0,"deoxysappanone b 7,4'-dimethyl ether"
+ALFUZOSIN HYDROCHLORIDE,COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC.Cl,1.0539,Inactive,10708213,71764.0,alfuzosin hydrochloride
+LEVOMENTHOL,CC1CCC(C(C)C)C(O)C1,0.93345,Inactive,10710664,1254.0,menthol
+CREATININE,CN1CC(=O)NC1=N,0.973945,Inactive,10716220,588.0,creatinine
+ERGONOVINE MALEATE,CC(CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1.O=C(O)C=CC(=O)O,1.09897,Inactive,10725687,261492.0,"but-2-enedioic acid;n-(1-hydroxypropan-2-yl)-7-methyl-6,6a,8,9-tetrahydro-4h-indolo[4,3-fg]quinoline-9-carboxamide"
+DIMETHYL FUMARATE,COC(=O)C=CC(=O)OC,1.0777,Inactive,10726600,12215.0,dimethyl but-2-enedioate
+DIAVERIDINE,COc1ccc(Cc2cnc(N)nc2N)cc1OC,0.050236,Active,10732636,21453.0,diaveridine
+"HAEMATOMMIC ACID, ETHYL ESTER",CCOC(=O)c1c(C)cc(O)c(C=O)c1O,0.0424465,Active,10739038,3940691.0,"ethyl 3-formyl-2,4-dihydroxy-6-methylbenzoate"
+CROTAMITON,CC=CC(=O)N(CC)c1ccccc1C,1.050335,Inactive,10758343,2883.0,crotamiton
+ALPRENOLOL HYDROCHLORIDE,C=CCc1ccccc1OCC(O)CNC(C)C.Cl,0.903685,Inactive,10762499,66368.0,alprenolol hydrochloride
+FLUVASTATIN SODIUM,CC(C)n1c(C=CC(O)CC(O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21.[Na+],1.19325,Inactive,10776674,24906289.0,"(+)-(3r,5s)-xu 62-320 (free acid)"
+BEMOTRIZINOL,CCCCC(CC)COc1ccc(-c2nc(-c3ccc(OC)cc3)nc(-c3ccc(OCC(CC)CCCC)cc3O)n2)c(O)c1,1.1655,Inactive,10789032,135487856.0,bemotrizinol
+DOXAPRAM HYDROCHLORIDE,CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O.Cl,1.0904,Inactive,10844804,64647.0,doxapram hydrochloride
+TOLTRAZURIL,Cc1cc(-n2c(=O)[nH]c(=O)n(C)c2=O)ccc1Oc1ccc(SC(F)(F)F)cc1,1.005345,Inactive,10855023,68591.0,toltrazuril
+NEFOPAM,CN1CCOC(c2ccccc2)c2ccccc2C1,0.972115,Inactive,10859580,4450.0,nefopam
+ZALCITABINE,Nc1ccn(C2CCC(CO)O2)c(=O)n1,1.0993,Inactive,10875921,5718.0,4-amino-1-[5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
+DYPHYLLINE,Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O,1.03945,Inactive,10895963,3182.0,dyphylline
+BERGAPTEN,COc1c2ccoc2cc2oc(=O)ccc12,1.1147,Inactive,10914236,2355.0,bergapten
+DIHYDROGEDUNIN,CC(=O)OC1CC2C(C)(C)C(=O)CCC2(C)C2CCC3(C)C(c4ccoc4)OC(=O)C4OC43C12C,1.1456,Inactive,10921216,542117.0,dihydrogedunin
+FIPEXIDE HYDROCHLORIDE,Cl.O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,1.02455,Inactive,10937172,161803.0,fipexide hydrochloride
+DESLORATADINE HYDROCHLORIDE,Cl.Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1,1.09055,Inactive,10938557,56971360.0,desloratadine hydrochloride
+NOCODAZOLE,COC(=O)Nc1nc2cc(C(=O)c3cccs3)ccc2[nH]1,1.05735,Inactive,10947089,4122.0,nocodazole
+4-METHYLDAPHNETIN,Cc1cc(=O)oc2c(O)c(O)ccc12,1.055345,Inactive,10953465,5355836.0,4-methyldaphnetin
+GIBBERELLIC ACID,C=C1CC23CC1(O)CCC2C12C=CC(O)C(C)(C(=O)O1)C2C3C(=O)O,1.01915,Inactive,10955478,522636.0,gibberellins
+3alpha-HYDROXY-3-DEOXYANGOLENSIC ACID METHYL ESTER,C=C1C2CCC3(C)C(c4ccoc4)OC(=O)CC13OC1CC(O)C(C)(C)C(CC(=O)OC)C12C,1.027275,Inactive,10962854,3685255.0,"methyl 2-[13-(furan-3-yl)-5-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate"
+DIHYDROICTHYONE,COc1cc2c(cc1-c1coc3c4c(c(OC)cc3c1=O)OC(C)(C)CC4)OCO2,1.0868,Inactive,10973050,,
+ETOMIDATE,CCOC(=O)c1cncn1C(C)c1ccccc1,0.99124,Inactive,10994118,36339.0,ethyl 1-(1-phenylethyl)-1h-imidazole-5-carboxylate
+HEPARIN SODIUM,NC1C(OC2C(C(=O)[O-])OC(COC3C(CO)OC(O)C(O)C3O)C(OS(=O)(=O)[O-])C2O)OC(COS(=O)(=O)[O-])C(O)C1O,1.0081,Inactive,10998864,,
+AGELASINE,CC(=CCn1c[n+](C)c2c(N)ncnc21)CCC1(C)C(C)CCC2(C)C(C)=CCCC21.[Cl-],1.07017,Inactive,11023541,,
+EPALRESTAT,CC(=Cc1ccccc1)C=C1SC(=S)N(CC(=O)O)C1=O,1.05885,Inactive,11026533,3235.0,epalrestate
+ACESULFAME POTASSIUM,CC1=CC(=O)[N-]S(=O)(=O)O1.[K+],0.90483,Inactive,11037192,11074431.0,acesulfame potassium
+IPROHEPTINE HYDROCHLORIDE,CC(C)CCCC(C)NC(C)C.Cl,1.06315,Inactive,11058545,19916.0,iproheptine hydrochloride
+PANGAMIC ACID SODIUM,CN(C)CC(=O)OCC(O)C(O)C(O)C(O)C(=O)[O-].[Na+],1.1186,Inactive,11062474,,
+PHLORETIN,O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O,1.13815,Inactive,11063944,4788.0,phloretin
+CYCLOSERINE (D),NC1CONC1=O,1.02569,Inactive,11063963,401.0,dl-cycloserine
+4-NONYLPHENOL,CCCCCCCCCc1ccc(O)cc1,1.01605,Inactive,11066313,1752.0,4-nonylphenol
+CYROMAZINE,Nc1nc(N)nc(NC2CC2)n1,0.89464,Inactive,11066991,47866.0,cyromazine
+TRIADIMEFON,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1,1.1375,Inactive,11077112,39385.0,triadimefon
+GITOXIGENIN DIACETATE,CC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C4=CC(=O)OC4)C(OC(C)=O)CC32O)C1,1.00904,Inactive,11085112,608895.0,"gitoxigenin 3,16-diacetate"
+PILOCARPINE NITRATE,CCC1C(=O)OCC1Cc1cncn1C.O=[N+]([O-])O,1.03225,Inactive,11095690,18529172.0,"nitric acid; xi,xi-pilocarpine"
+LOMUSTINE,O=NN(CCCl)C(=O)NC1CCCCC1,1.065325,Inactive,11096052,3950.0,lomustine
+TRIAMTERENE,Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1,0.80537,Inactive,11097952,5546.0,triamterene
+HUMULENE (alpha),CC1=CCCC(C)=CCC(C)(C)C=CC1,1.0964,Inactive,11108237,23204.0,"1,4,8-cycloundecatriene, 2,6,6,9-tetramethyl-, (1e,4e,8e)-"
+NIACIN,O=C(O)c1cccnc1,1.1924,Inactive,11125715,938.0,nicotinic acid
+SUBERIC ACID,O=C(O)CCCCCCC(=O)O,1.01575,Inactive,11128685,10457.0,suberic acid
+EXEMESTANE,C=C1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12,0.98797,Inactive,11143719,4460995.0,"6-methylideneandrosta-1,4-diene-3,17-dione"
+NORHARMAN,c1ccc2c(c1)[nH]c1cnccc12,0.832055,Inactive,11146605,64961.0,norharman
+DOCETAXEL,CC(=O)OC12COC1CC(O)C1(C)C(=O)C(O)C3=C(C)C(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c4ccccc4)CC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C.O.O.O,0.722265,Inactive,11149411,22600501.0,"[4-acetyloxy-1,9,12-trihydroxy-15-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;trihydrate"
+CAMPHOR,CC12CCC(CC1=O)C2(C)C,1.006835,Inactive,11150641,2537.0,camphor
+MATRINE,O=C1CCCC2C3CCCN4CCCC(CN12)C34,1.05445,Inactive,11162280,285698.0,(+)-sophoridine
+HALOPERIDOL,O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,1.02145,Inactive,11165973,3559.0,haloperidol
+CIMICIFUGOSIDE H1,CC(CC(=O)C1OC1(C)C)C1C(=O)CC2(C)C3=CCC4C(C)(C)C(OC5OCC(O)C(O)C5O)CCC45CC35C(O)CC12C,0.97792,Inactive,11171505,45934454.0,cid 45934454
+ACETOSYRINGONE,COc1cc(C(C)=O)cc(OC)c1O,0.95268,Inactive,11172281,17198.0,acetosyringone
+16beta-METHYL-16(17)-EPOXY-5-PREGNENOLONE,CC(=O)C12OC1(C)CC1C3CC=C4CC(O)CCC4(C)C3CCC12C,0.955095,Inactive,11186448,296384.0,"3-hydroxy-16-methyl-16,17-epoxypregn-5-en-20-one"
+FLUDARABINE PHOSPHATE,Nc1nc(F)nc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O,0.541395,Inactive,11192176,3368.0,"9h-purin-6-amine, 2-fluoro-9-(5-o-phosphono-beta-d-arabinofuranosyl)-"
+AMPROLIUM,CCCc1ncc(C[n+]2ccccc2C)c(N)n1.[Cl-],0.917325,Inactive,11199741,73341.0,1-((4-amino-2-propyl-5-pyrimidinyl)methyl)-2-picolinium chloride
+TIOXOLONE,O=c1oc2cc(O)ccc2s1,0.93819,Inactive,11202580,72139.0,tioxolone
+AMISULPRIDE,CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC,0.79732,Inactive,11207832,2159.0,amisulpride
+CEFOTETAN,COC1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21,0.0447805,Active,11221274,4630412.0,cefotetan free acid
+STAVUDINE,Cc1cn(C2C=CC(CO)O2)c(=O)[nH]c1=O,0.80759,Inactive,11243605,5155.0,"1-[5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione"
+UREA,NC(N)=O,0.963835,Inactive,11271278,1176.0,urea
+MONOBENZONE,Oc1ccc(OCc2ccccc2)cc1,0.94558,Inactive,11273098,7638.0,monobenzone
+NIACINAMIDE,NC(=O)c1cccnc1,1.10405,Inactive,11295312,936.0,niacinamide
+SULFACARBAMIDE,NC(=O)NS(=O)(=O)c1ccc(N)cc1,1.06102,Inactive,11302399,11033.0,sulfacarbamide
+4-ACETOXYPHENOL,CC(=O)Oc1ccc(O)cc1,0.92669,Inactive,11322636,96009.0,4-acetoxyphenol
+ETHOXZOLAMIDE,CCOc1ccc2nc(S(N)(=O)=O)sc2c1,0.99039,Inactive,11322798,3295.0,ethoxzolamide
+PYRONARIDINE TETRAPHOSPHATE,COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O,1.08215,Inactive,11322984,156867.0,pyronaridine tetraphosphate
+FLOXURIDINE,O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1F,0.0526195,Active,11323874,3363.0,5-fluoro-2'-deoxyuridine
+LIDOCAINE HYDROCHLORIDE,CCN(CC)CC(=O)Nc1c(C)cccc1C.Cl,1.027,Inactive,11324159,6314.0,lidocaine hydrochloride
+CARBOPLATIN,N.N.O=C1O[Pt]OC(=O)C12CCC2,1.03075,Inactive,11327263,10339178.0,carboplatin
+CALCIUM GLUCEPTATE,O=C([O-])C(O)C(O)C(O)C(O)C(O)CO.O=C([O-])C(O)C(O)C(O)C(O)C(O)CO.[Ca+2],1.12995,Inactive,11327263,109291.0,"calcium;2,3,4,5,6,7-hexahydroxyheptanoate"
+DISOPYRAMIDE PHOSPHATE,CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C.O=P(O)(O)O,0.99233,Inactive,11334982,30928.0,disopyramide phosphate
+ZOLMITRIPTAN,CN(C)CCc1c[nH]c2ccc(CC3COC(=O)N3)cc12,0.95115,Inactive,11335144,5731.0,"2-oxazolidinone, 4-[[3-[2-(dimethylamino)ethyl]-1h-indol-5-yl]methyl]-"
+OXYCLOZANIDE,O=C(Nc1cc(Cl)cc(Cl)c1O)c1c(O)c(Cl)cc(Cl)c1Cl,0.5648,Inactive,11341486,16779.0,oxyclozanide
+AMIKACIN HYDRATE,NCCC(O)C(=O)NC1CC(N)C(OC2OC(CN)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(N)C1O.O,0.046522,Active,11349651,121595911.0,amikacin (hydrate)
+"4,4'-DIMETHOXYDALBERGIONE",C=CC(C1=CC(=O)C(OC)=CC1=O)c1ccc(OC)cc1,1.14505,Inactive,11358626,364106.0,"4,4'-dimethoxydalbergione"
+ROXATIDINE ACETATE HYDROCHLORIDE,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1.Cl,1.14675,Inactive,11368022,56704.0,roxatidine acetate hydrochloride
+MILTEFOSINE [5mM],CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C,1.000495,Inactive,11369741,3599.0,miltefosine
+GADOTERIDOL,CC(O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.[Gd+3],1.08735,Inactive,11378742,60714.0,gadoteridol
+TRYPTOPHAN (L),NC(Cc1c[nH]c2ccccc12)C(=O)O,1.0594,Inactive,11387303,1148.0,dl-tryptophan
+ALIZARIN,O=C1c2ccccc2C(=O)c2c1ccc(O)c2O,1.1427,Inactive,11398298,6293.0,alizarin
+ENTECAVIR MONOHYDRATE,C=C1C(CO)C(O)CC1n1cnc2c(=O)[nH]c(N)nc21.O,0.81568,Inactive,11432592,135761783.0,"2-amino-9-(4-hydroxy-3-hydroxymethyl-2-methylene-cyclopentyl)-1,9-dihydro-purin-6-one monohydrate"
+KHAYANTHONE,CC(=O)OC1CC(OC(C)=O)C2(C)C(CC(OC(C)=O)C3(C)C2CCC2(C)C(c4ccoc4)C(=O)C4OC423)C1(C)C,0.981665,Inactive,11444785,5240852.0,"[12,14-diacetyloxy-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-18-yl] acetate"
+PRAMIPEXOLE DIHYDROCHLORIDE,CCCNC1CCc2nc(N)sc2C1.Cl.Cl,0.934325,Inactive,11444986,13670715.0,"n6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine hydrogen chloride (1:2)"
+CETALKONIUM CHLORIDE,CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-],0.093284,Active,11449807,31202.0,cetalkonium chloride
+UMBELLIFERONE,O=c1ccc2ccc(O)cc2o1,1.01973,Inactive,11451504,5281426.0,umbelliferone
+ROBENIDINE HYDROCHLORIDE,Cl.N=C(NN=Cc1ccc(Cl)cc1)NN=Cc1ccc(Cl)cc1,0.609345,Inactive,11452115,53395032.0,"1,2-bis[(4-chlorophenyl)methylideneamino]guanidine;hydrochloride"
+PERMETHRIN,CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1,1.05395,Inactive,11457081,40326.0,permethrin
+SELAMECTIN,COC1CC(OC2C(C)=CCC3CC(CC4(CCC(C)C(C5CCCCC5)O4)O3)OC(=O)C3C=C(C)C(=NO)C4OCC(=CC=CC2C)C34O)OC(C)C1O,0.84639,Inactive,11479197,73228437.0,selamectin impurity b
+CHLORTETRACYCLINE HYDROCHLORIDE,CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4C(C)(O)C3CC12.Cl,0.059482,Active,11486953,,
+THREONINE (L),CC(O)C(N)C(=O)O,1.0499,Inactive,11489026,205.0,2-amino-3-hydroxybutanoic acid
+KINETIN,c1coc(CNc2ncnc3[nH]cnc23)c1,1.12195,Inactive,11489358,3830.0,kinetin
+IMATINIB,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,1.075,Inactive,11499288,5291.0,imatinib
+PREGNENOLONE,CC(=O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C,1.09825,Inactive,11509413,1027.0,3-hydroxypregn-5-en-20-one
+TRIMETOZINE,COc1cc(C(=O)N2CCOCC2)cc(OC)c1OC,1.088395,Inactive,11513824,12478.0,trimetozine
+ACENEURAMIC ACID,CC(=O)NC1C(O)CC(O)(C(=O)O)OC1C(O)C(O)CO,1.21185,Inactive,11518588,906.0,"neuraminic acid, n-acetyl-"
+METAXALONE,Cc1cc(C)cc(OCC2CNC(=O)O2)c1,1.1285,Inactive,11522885,15459.0,metaxalone
+PROPOXUR,CNC(=O)Oc1ccccc1OC(C)C,1.13335,Inactive,11531022,4944.0,propoxur
+IFOSFAMIDE,O=P1(NCCCl)OCCCN1CCCl,0.904985,Inactive,11535236,3690.0,ifosfamide
+TRICHLORMETHINE HYDROCHLORIDE,Cl.ClCCN(CCCl)CCCl,1.1157,Inactive,11542095,61220.0,tris(2-chloroethyl)amine hydrochloride
+SPICULISPORIC ACID,CCCCCCCCCCC(C(=O)O)C1(C(=O)O)CCC(=O)O1,1.04505,Inactive,11554676,316426.0,"4,5-dicarboxy-gamma-pentadecanolactone"
+XANTHURENIC ACID,O=C(O)c1cc(O)c2cccc(O)c2n1,0.94498,Inactive,11636623,5699.0,xanthurenic acid
+METHSCOPOLAMINE BROMIDE,C[N+]1(C)C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12.[Br-],1.05335,Inactive,11639186,16757702.0,(-)-scopolamine methyl bromide
+METHYL PARABEN,COC(=O)c1ccc(O)cc1,1.005715,Inactive,11753932,7456.0,methylparaben
+DANTHRON,O=C1c2cccc(O)c2C(=O)c2c(O)cccc21,0.979395,Inactive,12015768,2950.0,danthron
+ASPARTIC ACID (L),NC(CC(=O)O)C(=O)O,0.985605,Inactive,12082021,424.0,dl-aspartic acid
+ADENOSINE,Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O,1.1587,Inactive,12275895,191.0,"2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol"
+ALLYLTHIOUREA,C=CCNC(N)=S,0.94697,Inactive,12289491,1549517.0,allylthiourea
+PUROMYCIN DIHYDROCHLORIDE,COc1ccc(CC(N)C(=O)NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1.Cl.Cl,0.71668,Inactive,12499591,16757772.0,puromycin dihydrochloride from streptomyces alboniger powder
+CEPHALOSPORIN C Zn,CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)CCCC(N)C(=O)[O-])C2SC1.[Zn+2],0.9959,Inactive,13034201,14721974.0,zinc;3-(acetyloxymethyl)-7-[(5-amino-5-carboxylatopentanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
+HEXYLENE GLYCOL,CC(O)CC(C)(C)O,0.98897,Inactive,13432419,7870.0,hexylene glycol
+OLEANOLIC ACID,CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1,1.0288,Inactive,13509982,619166.0,3-hydroxyolean-12-en-28-oic acid
+IRIGENIN,COc1cc(-c2coc3cc(O)c(OC)c(O)c3c2=O)cc(O)c1OC,1.004685,Inactive,13519710,5464170.0,irigenin
+SANTONIN,CC1=C2C3OC(=O)C(C)C3CCC2(C)C=CC1=O,0.93728,Inactive,13520449,5156.0,"3,5a,9-trimethyl-3a,5,5a,9b-tetrahydronaphtho[1,2-b]furan-2,8(3h,4h)-dione"
+LARIXOL ACETATE,C=CC(C)(O)CCC1C(=C)CC(OC(C)=O)C2C(C)(C)CCCC12C,0.719915,Inactive,13574492,5226790.0,"[4-(3-hydroxy-3-methylpent-4-enyl)-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1h-naphthalen-1-yl] acetate"
+CHOLIC ACID,CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,1.0761,Inactive,13731778,303.0,ox bile extract
+CELECOXIB,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,0.81145,Inactive,13856050,2662.0,celecoxib
+GLUCOSAMINIC ACID,NC(C(=O)O)C(O)C(O)C(O)CO,0.999795,Inactive,14042806,235915.0,"2-amino-3,4,5,6-tetrahydroxyhexanoic acid"
+GARLICIN,C=CCSSCC=C,1.0115,Inactive,14146216,16590.0,diallyl disulfide
+TRAMADOL HYDROCHLORIDE,COc1cccc(C2(O)CCCCC2CN(C)C)c1.Cl,1.025545,Inactive,14211124,9971980.0,tramal
+POSACONAZOLE,CCC(C(C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O,0.9466,Inactive,14241478,21910730.0,"posaconazole diastereoisomer 1 (r,r,r,r)"
+PIMPINELLIN,COc1c(OC)c2occc2c2oc(=O)ccc12,1.03675,Inactive,14264433,4825.0,pimpinellin
+PANTETHINE,CC(C)(CO)C(O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)CO,0.992375,Inactive,14514652,4677.0,"n-[3-[2-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide"
+PERHEXILINE MALEATE,C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1.O=C(O)C=CC(=O)O,0.5204,Inactive,14785360,71175.0,fumaric acid; perhexiline
+FELODIPINE,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl,1.0749,Inactive,14799631,3333.0,felodipine
+DAPSONE,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,1.27315,Inactive,14836842,2955.0,dapsone
+TOSUFLOXACIN TOLUENESULFONATE HYDRATE,Cc1ccc(S(=O)(=O)O)cc1.NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1.O,0.0925355,Active,14848323,5282468.0,tosufloxacin tosilate
+QUIPAZINE MALEATE,O=C(O)C=CC(=O)O.c1ccc2nc(N3CCNCC3)ccc2c1,0.991405,Inactive,14861217,22027.0,quipazine (maleate)
+FLUOCINONIDE,CC(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC12C,1.16535,Inactive,14895101,3382.0,metosyn
+BENACTYZINE HYDROCHLORIDE,CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1.Cl,1.0101,Inactive,14945191,66448.0,benactyzine hydrochloride
+THIOGUANINE,Nc1nc2nc[nH]c2c(=S)[nH]1,0.945165,Inactive,15021852,2723601.0,thioguanine
+CYPROTERONE,CC(=O)C1(O)CCC2C3C=C(Cl)C4=CC(=O)C5CC5C4(C)C3CCC21C,1.149,Inactive,15080530,3015.0,"1-acetyl-5-chloro-1-hydroxy-8b,10a-dimethyl-2,3,3a,3b,7a,8,8a,8b,8c,9,10,10a-dodecahydrocyclopenta[a]cyclopropa[g]phenanthren-7(1h)-one"
+OXCARBAZEPINE,NC(=O)N1c2ccccc2CC(=O)c2ccccc21,1.1768,Inactive,15212506,34312.0,oxcarbazepine
+CHOLESTERYL ACETATE,CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,0.865765,Inactive,15309132,222529.0,cholest-5-en-3-yl acetate
+THEAFLAVIN MONOGALLATES,O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(=O)c2c(O)c(O)cc(C3Oc4cc(O)cc(O)c4CC3O)c2c1)c1cc(O)c(O)c(O)c1,0.93618,Inactive,15327935,4657307.0,"[5,7-dihydroxy-2-[3,4,5-trihydroxy-6-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2h-chromen-2-yl)benzo[7]annulen-8-yl]-3,4-dihydro-2h-chromen-3-yl] 3,4,5-trihydroxybenzoate"
+PANTOTHENIC ACID(d) Na salt,CC(C)(CO)C(O)C(=O)NCCC(=O)[O-].[Na+],1.0257,Inactive,15403565,23679634.0,"beta-alanine, n-[(2r)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]-, monosodium salt"
+TACROLIMUS,C=CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(O)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC,0.93218,Inactive,15539533,5372.0,19-epi fk-506
+PENTAGASTRIN,CSCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(N)=O,0.899695,Inactive,15689947,4734.0,"pentagastrin, >=95% (hplc), powder"
+NARINGIN,CC1OC(OC2C(Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)OC(CO)C(O)C2O)C(O)C(O)C1O,1.005125,Inactive,15744167,4441.0,"4h-1-benzopyran-4-one, 7-((2-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-, (2s)-"
+GOSSYPOL,Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O,1.01944,Inactive,15755784,3503.0,gossypol
+TYROSINE HYDROCHLORIDE,Cl.NC(Cc1ccc(O)cc1)C(=O)O,0.84986,Inactive,15769992,11183551.0,[1-carboxy-2-(4-hydroxyphenyl)ethyl]azanium;chloride
+PIRFENIDONE,Cc1ccc(=O)n(-c2ccccc2)c1,0.973255,Inactive,15845413,40632.0,pirfenidone
+ORSELLINIC ACID,Cc1cc(O)cc(O)c1C(=O)O,0.86994,Inactive,15858853,68072.0,"benzoic acid, 2,4-dihydroxy-6-methyl-"
+ACETYL EVERNINIC ACID,COc1cc(C)c(C(=O)O)c(OC(C)=O)c1,0.993395,Inactive,16120610,121219704.0,2-acetyloxy-4-methoxy-6-methylbenzoic acid
+RIMANTADINE HYDROCHLORIDE,CC(N)C12CC3CC(CC(C3)C1)C2.Cl,1.03638,Inactive,16122026,15165.0,rimantadine hydrochloride
+"3,4'-DIHYDROXYFLAVONE",O=c1c(O)c(-c2ccc(O)cc2)oc2ccccc12,0.981165,Inactive,16228121,688715.0,"3,4'-dihydroxyflavone"
+2-CARENE-3-ONE,CC1=CC2C(CC1=O)C2(C)C,0.851995,Inactive,16465674,12652913.0,2-caren-4-one
+MIRTAZAPINE,CN1CCN2c3ncccc3Cc3ccccc3C2C1,0.988385,Inactive,16505926,4205.0,mirtazapine
+LOMEFLOXACIN HYDROCHLORIDE,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21.Cl,0.047809,Active,16517632,68624.0,lomefloxacin hydrochloride
+PHENOTHRIN,CC(C)=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C,0.897485,Inactive,16581508,4767.0,phenothrin
+KHAYASIN C,CCC(=O)OC1C2CC3=C4CC(=O)OC(c5ccoc5)C4(C)CCC3C(C)(C2=O)C(CC(=O)OC)C1(C)C,1.04101,Inactive,16624129,3477280.0,"[6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] propanoate"
+COLISTIMETHATE SODIUM,CCC(C)C1NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)C(NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)C(NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)CCCCC(C)C)C(C)O)CCNC(=O)C(C(C)O)NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)C(C(C)CC)NC1=O.[Na+].[Na+].[Na+].[Na+].[Na+],0.0528565,Active,16794485,5702027.0,[brit.j.pharmacol.chemother. 23:552 (1964)]
+EMEDASTINE DIFUMARATE,CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O,1.1072,Inactive,16857926,441330.0,kb 2413; kg 2413; ly 188695; rapimine
+LUNARINE,O=C1CCC23C=CC(=O)NCCCCNCCCNC(=O)C=Cc4ccc(c2c4)OC3C1,1.0208,Inactive,17108760,157502.0,"22-oxa-5,10,14-triazatetracyclo[16.9.2.01,23.021,28]nonacosa-2,16,18(29),19,21(28)-pentaene-4,15,25-trione"
+AVOBENZONE,COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1,1.08795,Inactive,17155592,51040.0,avobenzone
+TOBRAMYCIN,NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)CC1O,0.044455,Active,17206037,5496.0,tobracin
+ISOSORBIDE DINITRATE,O=[N+]([O-])OC1COC2C(O[N+](=O)[O-])COC12,1.01323,Inactive,17269185,3780.0,isosorbide dinitrate mixture
+FORMESTANE,CC1=C2CCC3C4CCC(=O)C4(C)CCC3C2(C)CCC1=O,1.1182,Inactive,17310325,4375537.0,"4,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthrene-3,17-dione"
+TILORONE,CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2,1.02719,Inactive,17324980,5475.0,tilorone
+ADENOSINE TRIPHOSPHATE DISODIUM,Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)([O-])OP(=O)([O-])O)C(O)C1O.[Na+].[Na+],1.04205,Inactive,17423899,3830314.0,cid 3830314
+CEFPROZIL,CC=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)cc3)C2SC1,1.07655,Inactive,17485515,2646.0,cefprozil (e)-isomer
+ARECOLINE HYDROBROMIDE,Br.COC(=O)C1=CCCN(C)C1,1.0495,Inactive,17521971,9301.0,arecoline hydrobromide
+SODIUM CYCLAMATE,O=S(=O)([O-])NC1CCCCC1.[Na+],1.03755,Inactive,17524322,23665706.0,sodium cyclamate
+CHLORAMBUCIL,O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1,1.007935,Inactive,17774388,2708.0,chlorambucil
+PAPAVERINE HYDROCHLORIDE,COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.Cl,0.958605,Inactive,18029783,6084.0,papaverine hydrochloride
+METHYLXANTHOXYLIN,COc1cc(OC)c(C(C)=O)c(O)c1C,0.94056,Inactive,18367436,326186.0,"1-(2-hydroxy-4,6-dimethoxy-3-methylphenyl)ethan-1-one"
+BROMPHENIRAMINE MALEATE,CN(C)CCC(c1ccc(Br)cc1)c1ccccn1.O=C(O)C=CC(=O)O,1.0414,Inactive,18435445,91495.0,(+)-brompheniramine maleate; (+)-parabromdylamine maleate; (s)-brompheniramine maleate
+FIROCOXIB,CC1(C)OC(=O)C(OCC2CC2)=C1c1ccc(S(C)(=O)=O)cc1,0.971025,Inactive,18565867,208910.0,firocoxib
+SERTRALINE HYDROCHLORIDE,CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl,0.261305,Inactive,18624770,13408687.0,"4-(3,4-dichlorophenyl)-n-methyl-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride"
+PHENOTHIAZINE,c1ccc2c(c1)Nc1ccccc1S2,0.88631,Inactive,18642798,7108.0,phenothiazine
+CLIOQUINOL,Oc1c(I)cc(Cl)c2cccnc12,0.46333,Inactive,19174112,2788.0,clioquinol
+OXYQUINOLINE HEMISULFATE,O=S(=O)(O)O.Oc1cccc2cccnc12,0.0985545,Active,19214834,6451191.0,8-hydroxyquinolinium hydrogen sulfate
+PRALIDOXIME CHLORIDE,C[n+]1ccccc1C=NO.[Cl-],1.0649,Inactive,19244277,5797.0,1-methylpyridinium-2-aldoxime chloride
+SULFAMERAZINE,Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1,0.825695,Inactive,19523323,5325.0,sulfamerazine
+THIOPENTAL SODIUM,CCCC(C)C1(CC)C(=O)N=C([S-])NC1=O.[Na+],0.85312,Inactive,19526066,12832575.0,trapanal
+ISOETHARINE MESYLATE,CCC(NC(C)C)C(O)c1ccc(O)c(O)c1.CS(=O)(=O)O,1.0363,Inactive,19577418,23702.0,isoetharine mesylate
+PROTIONAMIDE,CCCc1cc(C(N)=S)ccn1,1.08535,Inactive,19778086,666418.0,prothionamide
+MENTHONE,CC1CCC(C(C)C)C(=O)C1,0.929845,Inactive,19883406,6986.0,p-menthan-3-one
+METHYLPREDNISOLONE SODIUM SUCCINATE,CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)COC(=O)CCC(=O)[O-])C2(C)C=CC(=O)C=C12.[Na+],1.04785,Inactive,19906489,23680529.0,6 alpha-methylprednisolone sodium hemisuccinate;6(c) paragraph sign-methylprednisolone 21-hemisuccinate sodium salt
+"2',4'-DIHYDROXY-4-METHOXYCHALCONE",COc1ccc(C=CC(=O)c2ccc(O)cc2O)cc1,0.8023,Inactive,19970211,166795.0,"2a(2),4a(2)-dihydroxy-4-methoxychalcone"
+MEPRYLCAINE HYDROCHLORIDE,CCCNC(C)(C)COC(=O)c1ccccc1.Cl,1.02667,Inactive,20000404,101925.0,"1-propanol, 2-methyl-2-(propylamino)-, 1-benzoate, hydrochloride (1:1)"
+MELIBIOSE,OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O,0.9293,Inactive,20006014,872.0,"6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol"
+AGARIC ACID,CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O,0.962925,Inactive,20159337,12629.0,agaricic acid
+ISOFLUPREDONE ACETATE,CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,1.16115,Inactive,20639394,499988.0,9alpha-fluoroprednisolone acetate
+BECLAMIDE,O=C(CCCl)NCc1ccccc1,1.0977,Inactive,20808251,10391.0,beclamide
+BENZYL ISOTHIOCYANATE,S=C=NCc1ccccc1,0.60346,Inactive,20961843,2346.0,benzyl isothiocyanate
+FENDILINE HYDROCHLORIDE,CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1.Cl,1.1081,Inactive,21041718,26154.0,"(3,3-diphenylpropyl)(1-phenylethyl)ammonium chloride"
+CLEMASTINE FUMARATE,CN1CCCC1CCOC(C)(c1ccccc1)c1ccc(Cl)cc1.O=C(O)C=CC(=O)O,1.00506,Inactive,21135240,53394933.0,(e)-but-2-enedioic acid;(2r)-2-[2-[(1r)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine
+TADALAFIL,CN1CC(=O)N2C(Cc3c([nH]c4ccccc34)C2c2ccc3c(c2)OCO3)C1=O,1.12775,Inactive,21592348,4687521.0,"2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione"
+EDOXUDINE,CCc1cn(C2OCC(O)C2CO)c(=O)nc1O,1.01627,Inactive,21630791,3201.0,"5-ethyl-1-[4-hydroxy-3-(hydroxymethyl)-2-oxolanyl]pyrimidine-2,4-dione"
+OXYPHENCYCLIMINE HYDROCHLORIDE,CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1.Cl,1.000685,Inactive,21641591,66061.0,oxyphencyclimine hydrochloride
+FENACLON,O=C(CCCl)NCCc1ccccc1,1.0702,Inactive,21667250,9376.0,fenaclon
+MOXALACTAM DISODIUM,COC1(NC(=O)C(C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)COC21.[Na+].[Na+],0.048303,Active,21711426,47500.0,sodium morrhuate
+DIBUTYL PHTHALATE,CCCCOC(=O)c1ccccc1C(=O)OCCCC,1.1148,Inactive,21789988,3026.0,dibutyl phthalate
+NITENPYRAM,CCN(Cc1ccc(Cl)nc1)C(=C[N+](=O)[O-])NC,0.953595,Inactive,21825765,86457.0,1-[n-(6-chloro-3-pyridylmethyl)-n-ethylamino]-1-methylamino-2-nitroethylene
+LAGOCHILIN,CC1CCC2C(C)(CO)C(O)CCC2(C)C12CCC(CO)(CCO)O2,0.98064,Inactive,21840960,3482911.0,lagochilline
+"3,7-DIHYDROXYFLAVONE",O=c1c(O)c(-c2ccccc2)oc2cc(O)ccc12,1.0821,Inactive,21870030,5393152.0,"3,7-dihydroxyflavone"
+EPIANDROSTANEDIOL,CC12CCC3C(CCC4CC(O)CCC43C)C1CCC2O,0.97957,Inactive,21915703,11301.0,"3alpha,17beta-dihydroxy-5alpha-androstane"
+CEFPODOXIME PROXETIL,COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)C(NC(=O)C(=NOC)c3csc(N)n3)C2SC1,0.55068,Inactive,21926702,2645.0,"1-propan-2-yloxycarbonyloxyethyl (6r,7r)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate"
+ESCITALOPRAM OXALATE,CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.O=C(O)C(=O)O,1.0829,Inactive,21938323,21871605.0,citalopram oxalate
+AFALANINE,CC(=O)NC(Cc1ccccc1)C(=O)O,0.85876,Inactive,21987690,2000.0,afalanine
+LACTOBIONIC ACID,O=C(O)C(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO,0.89981,Inactive,22007979,60793.0,"2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid"
+GEMFIBROZIL,Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1,1.17945,Inactive,22106643,3463.0,gemfibrozil
+AVOCADYNE ACETATE,C#CCCCCCCCCCCCC(O)CC(O)COC(C)=O,0.8475,Inactive,22185018,3952079.0,"2,4-dihydroxyheptadec-16-ynyl acetate"
+NORTRIPTYLINE HYDROCHLORIDE,CNCCC=C1c2ccccc2CCc2ccccc21.Cl,1.07345,Inactive,22557414,13468.0,"methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]azanium;chloride"
+GLYCERIN,OCC(O)CO,1.012,Inactive,22776105,753.0,glycerin
+PROLINE (L),O=C(O)C1CCCN1,0.975885,Inactive,22847600,614.0,proline dl-form
+FLUOCINOLONE ACETONIDE,CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1,1.18715,Inactive,23078957,3381.0,"(6alpha,11beta,16alpha)-6,9-difluoro-11,21-dihydroxy-16,17-[(1-methylethylidene)bis(oxy)]pregna-1,4-diene-3,20-dione"
+PEMPIDINE TARTRATE,CN1C(C)(C)CCCC1(C)C.O=C(O)C(O)C(O)C(=O)O,0.992885,Inactive,23079123,6419918.0,pharmakon1600-01503383
+IOPANIC ACID,CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O,0.83173,Inactive,23173986,3735.0,iopanoic acid
+ERYTHROMYCIN ETHYLSUCCINATE,CCOC(=O)CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C,0.708945,Inactive,23508780,3256.0,"butanedioic acid o4-[4-(dimethylamino)-2-[[14-ethyl-7,12,13-trihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyl-2-oxanyl)oxy]-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyl-3-oxanyl] ester o1-ethyl ester"
+NEROL,CC(C)=CCCC(C)=CCO,0.884965,Inactive,23530061,4458.0,"3,7-dimethyl-2,6-octadienol"
+BENFLUOREX HYDROCHLORIDE,CC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1.Cl,0.81548,Inactive,23573091,198015.0,benfluorex hydrochloride
+TEMEFOS,COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1,0.9861,Inactive,23866632,5392.0,temephos
+DIMESNA,O=S(=O)([O-])CCSSCCS(=O)(=O)[O-].[Na+].[Na+],1.0672,Inactive,23997451,65625.0,dimesna
+PICROPODOPHYLLIN,COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC,0.871335,Inactive,24046777,4865.0,"(5r,5as,8ar,9r)-5,8,8a,9-tetrahydro-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5ah)-one"
+OCTOPAMINE HYDROCHLORIDE,Cl.NCC(O)c1ccc(O)cc1,1.07585,Inactive,24085511,20592.0,1-(4-hydroxyphenyl)-2-aminoethanol hydrochloride
+"7,2'-DIMETHOXYFLAVONE",COc1ccc2c(=O)cc(-c3ccccc3OC)oc2c1,1.0423,Inactive,24159397,688671.0,"7,2'-dimethoxyflavone"
+4-METHYLESCULETIN,Cc1cc(=O)oc2cc(O)c(O)cc12,1.03981,Inactive,24179546,5319502.0,"6,7-dihydroxy-4-methylcoumarin"
+CYCLIZINE,CN1CCN(C(c2ccccc2)c2ccccc2)CC1,1.1259,Inactive,24471819,6726.0,cyclizine
+METFORMIN HYDROCHLORIDE,CN(C)C(=N)NC(=N)N.Cl,1.033415,Inactive,24715199,14219.0,metformin hydrochloride
+ESTRIOL TRIPROPIONATE,CCC(=O)Oc1ccc2c(c1)CCC1C2CCC2(C)C1CC(OC(=O)CC)C2OC(=O)CC,0.779385,Inactive,24783948,3272.0,"[13-methyl-3,17-di(propanoyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] propanoate"
+DORZOLAMIDE,CCNC1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl,1.10985,Inactive,24834566,9863722.0,rac-cis dorzolamide hydrochloride
+PICOLAMINE,NCc1cccnc1,0.975775,Inactive,24843303,31018.0,picolamine
+AMINOGLUTETHIMIDE,CCC1(c2ccc(N)cc2)CCC(=O)NC1=O,1.1142,Inactive,24845819,2145.0,aminoglutethimide
+"2',4-DIHYDROXYCHALCONE",O=C(C=Cc1ccc(O)cc1)c1ccccc1O,0.90399,Inactive,24937372,25861.0,2'-4-dihydroxychalcone
+TRICLABENDAZOLE,CSc1nc2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2[nH]1,0.81989,Inactive,25010663,50248.0,triclabendazole
+AZATHIOPRINE,Cn1cnc([N+](=O)[O-])c1Sc1[nH]cnc2ncnc1-2,1.03405,Inactive,25042876,2265.0,azathioprine
+IODIPAMIDE,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,1.0603,Inactive,25268323,3739.0,iodipamide
+BICALUTAMIDE,CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,1.032745,Inactive,25283387,2375.0,bicalutamide
+DEHYDRODEGUELIN,COc1cc2c(cc1OC)-c1c(oc3c4c(ccc3c1=O)OC(C)(C)C=C4)CO2,1.10815,Inactive,25498093,3083803.0,dehydrodeguelin
+SULFAQUINOXALINE SODIUM,Nc1ccc(S(=O)(=O)[N-]c2cnc3ccccc3n2)cc1.[Na+],0.99383,Inactive,25761523,3693427.0,sulfaquinoxaline sodium
+CARBIMAZOLE,CCOC(=O)n1ccn(C)c1=S,1.08725,Inactive,25890910,31072.0,carbimazole
+ALLANTOIN,NC(=O)NC1NC(=O)NC1=O,0.98636,Inactive,25984782,204.0,allantoin
+HOMATROPINE METHYLBROMIDE,C[N+]1(C)C2CCC1CC(OC(=O)C(O)c1ccccc1)C2.[Br-],0.924155,Inactive,26093532,6646.0,methylhomatropine bromide
+MITOMYCIN,COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1NC12,0.0503405,Active,26242502,351727.0,"azirino(2',3':3,4)pyrrolo(1,2-a)indole-4,7-dione, 6-amino-1,1a,2,8,8a,8b-hexahydro-8-(hydroxymethyl)-8a-methoxy-5-methyl-, carbamate"
+APREPITANT,CC(OC1OCCN(C(C)c2nc(=O)[nH][nH]2)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,1.0707,Inactive,26686543,168313604.0,"3-[1-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one"
+LANOSTEROL ACETATE,CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(C)CCC=C(C)C)C1(C)CC3,0.975375,Inactive,26836191,313261.0,"[4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-3-yl] acetate"
+PIPENZOLATE BROMIDE,CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-],1.0441,Inactive,26852722,657306.0,pipenzolate bromide
+DERACOXIB,COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F,0.955055,Inactive,26885593,3058754.0,deracoxib
+KETOCONAZOLE,CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,0.954095,Inactive,27202176,3823.0,"1-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone"
+DICLOFENAC SODIUM,O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+],1.1269,Inactive,27268958,5018304.0,diclofenac sodium
+NIMUSTINE HYDROCHLORIDE,Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1.Cl,1.0917,Inactive,27394533,91657.0,nimustine hydrochloride
+BACCATIN III,CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(O)C(C)=C1C2(C)C,1.01032,Inactive,27409254,4357887.0,"[(1s,2s,3r,4s,7r,9s,10s,12r,15s)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10.0^{4,7]heptadec-13-en-2-yl] benzoate"
+NANOFIN,CC1CCCC(C)N1,1.10925,Inactive,27558503,68843.0,nanofin
+TRIOXSALEN,Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1,1.0424,Inactive,27774224,5585.0,trioxsalen
+NIZATIDINE,CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1,0.96378,Inactive,27804427,4513.0,nizatidine
+AZTREONAM,CC1C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,0.0498545,Active,27926044,2274.0,"2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[(2-methyl-4-oxo-1-sulfoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid"
+NITRENDIPINE,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1,0.765325,Inactive,27950404,4507.0,nitrendipine
+DABIGATRAN ETEXILATE MESYLATE,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1.CS(=O)(=O)O,1.088,Inactive,28091840,10439877.0,rendix
+LAPACHENOL,COc1cc2c(c3ccccc13)OC(C)(C)C=C2,0.89034,Inactive,28243836,174859.0,lapachenole
+THEANINE POTASSIUM,CCNC(=O)CCC(N)C(=O)[O-].[K+],0.93415,Inactive,28391105,,
+CARBAZOCHROME,CN1CC(O)C2=CC(=NNC(N)=O)C(=O)C=C21,0.97835,Inactive,28514357,,
+MEDROXYPROGESTERONE ACETATE,CC(=O)OC1(C(C)=O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3CCC21C,0.878445,Inactive,28780488,4042.0,aragest
+ETHYNODIOL DIACETATE,C#CC1(OC(C)=O)CCC2C3CCC4=CC(OC(C)=O)CCC4C3CCC21C,0.96166,Inactive,28812618,3304.0,ovulen 50
+HYDROXYCHLOROQUINE SULFATE,CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=S(=O)(O)O,1.18235,Inactive,28833747,12947.0,hydroxychloroquine sulfate
+PYRIDOXINE HYDROCHLORIDE,Cc1ncc(CO)c(CO)c1O.Cl,1.0547,Inactive,28835356,6019.0,pyridoxine hydrochloride
+ENALAPRIL MALEATE,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)O.O=C(O)C=CC(=O)O,1.07155,Inactive,28935031,53395224.0,mk-421 (maleate)
+CEFPIRAMIDE,Cc1cc(O)c(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC23)c2ccc(O)cc2)cn1,0.041572,Active,29079421,2642.0,cefpiramide acid; cefpiramide
+APIGENIN,O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,1.0628,Inactive,29084026,5280443.0,apigenin
+MELEZITOSE,OCC1OC(OC2C(O)C(CO)OC2(CO)OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,1.0802,Inactive,29745003,220003.0,hexopyranosyl-(1->3)hex-2-ulofuranosyl hexopyranoside
+GUAIFENESIN,COc1ccccc1OCC(O)CO,1.1121,Inactive,29784583,3516.0,guaifenesin
+ORBIFLOXACIN,CC1CN(c2c(F)c(F)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC(C)N1,0.04856,Active,29898355,3447239.0,"1-cyclopropyl-7-(3,5-dimethylpiperazin-1-yl)-5,6,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid"
+CEFOTAXIME SODIUM,CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CSC12)c1csc(N)n1.[Na+],0.0428185,Active,30143097,44134618.0,"sodium (6r,7r)-3-[(acetyloxy)methyl]-7-[2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate"
+CINROMIDE,CCNC(=O)C=Cc1cccc(Br)c1,0.879715,Inactive,30259637,42754.0,3-(3-bromophenyl)-n-ethylprop-2-enamide
+GENISTEIN,O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12,1.0291,Inactive,30357310,5280961.0,genistein
+IVABRADINE HYDROCHLORIDE,COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CC1Cc3cc(OC)c(OC)cc31)CC2.Cl,0.98993,Inactive,30358941,22034064.0,"3-[3-[[[(7s)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl]methylamino]propyl]-1,3,4,5-tetrahydro-7,8-dimethoxy-2h-3-benzazepin-2-one hydrochloride"
+GRISEOFULVIC ACID,COc1cc(OC)c2c(c1Cl)OC1(C2=O)C(O)=CC(=O)CC1C,0.92479,Inactive,30389512,5126442.0,"(1's,6's)-7-chloro-2'-hydroxy-4,6-dimethoxy-6'-methylspiro(benzofuran-2(3h),1'-(2)cyclohexene)-3,4'-dione"
+EPICATECHIN MONOGALLATE,O=C(OC1Cc2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1,1.05055,Inactive,30589538,367141.0,"[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2h-chromen-3-yl] 3,4,5-trihydroxybenzoate"
+SODIUM OXYBATE,O=C([O-])CCCO.[Na+],1.1131,Inactive,30618975,23663870.0,sodium oxybate
+SELEGILINE HYDROCHLORIDE,C#CCN(C)C(C)Cc1ccccc1.Cl,1.01312,Inactive,30633525,92913.0,deprenyl hydrochloride
+BACITRACIN,CCC(C)C(N)C1=NC(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NCCCCC2NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)O)NC(=O)C(Cc3c[nH]cn3)NC(=O)C(Cc3ccccc3)NC(=O)C(C(C)CC)NC(=O)C(CCCN)NC2=O)C(C)CC)CS1,0.75754,Inactive,30776478,2283.0,"4-[[2-[[2-(1-amino-2-methylbutyl)-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[1-[4-[20-(2-amino-2-oxoethyl)-5-(3-aminopropyl)-11-benzyl-8-butan-2-yl-17-(carboxymethyl)-14-(1h-imidazol-5-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]butylamino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid"
+FRIEDELIN,CC1C(=O)CCC2C1(C)CCC1C2(C)CCC2(C)C3CC(C)(C)CCC3(C)CCC12C,0.97816,Inactive,30826489,244297.0,friedelan-3-one
+CHOLEST-5-EN-3-ONE,CC(C)CCCC(C)C1CCC2C3CC=C4CC(=O)CCC4(C)C3CCC12C,1.0801,Inactive,30904446,11754.0,delta(sup5)-cholestenone
+BRUCINE,COc1cc2c(cc1OC)C13CCN4CC5=CCOC6CC(=O)N2C1C6C5CC43,1.05275,Inactive,30943184,220520.0,dimethoxy strychnine
+AMOROLFINE HYDROCHLORIDE,CCC(C)(C)c1ccc(CC(C)CN2CC(C)OC(C)C2)cc1.Cl,1.1278,Inactive,31020864,21989528.0,amorolfinehydrochloride
+SULBACTAM,CC1(C)C(C(=O)O)N2C(=O)CC2S1(=O)=O,0.358025,Inactive,31098624,5316.0,"3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4,4-dioxide"
+GARDENIN B,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc1,0.943275,Inactive,31241979,96539.0,gardenin b
+DICHLOROPHEN,Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O,0.3982,Inactive,31384946,3037.0,dichlorophene
+FLUVOXAMINE MALEATE,COCCCCC(=NOCCN)c1ccc(C(F)(F)F)cc1.O=C(O)C=CC(=O)O,0.94925,Inactive,31397005,43725.0,(e)-5-methoxy-1-(4-(trifluoromethyl)phenyl)pentan-1-one o-(2-aminoethyl) oxime maleate
+SOLASODINE,CC1CCC2(NC1)OC1CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C1C2C,0.957265,Inactive,31549766,5250.0,solancarpidine
+HOMATROPINE HYDROBROMIDE,Br.CN1C2CCC1CC(OC(=O)C(O)c1ccccc1)C2,1.10875,Inactive,31633465,5821.0,dl-homatropine hydrobromide
+LAPACHOL,CC(C)=CCC1=C(O)C(=O)c2ccccc2C1=O,0.79581,Inactive,31903153,,
+EDOXABAN TOSYLATE HYDRATE,CN1CCc2nc(C(=O)NC3CC(C(=O)N(C)C)CCC3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1.Cc1ccc(S(=O)(=O)O)cc1.O,1.012635,Inactive,31943209,87252201.0,"n'-(5-chloropyridin-2-yl)-n-[4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4h-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide;4-methylbenzenesulfonic acid;hydrate"
+TOLONIUM CHLORIDE,Cc1cc2nc3ccc(N(C)C)cc3[s+]c2cc1N.[Cl-],1.10495,Inactive,31985703,,
+RANITIDINE HYDROCHLORIDE,CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1.Cl,1.0922,Inactive,32092037,47909.0,label
+DIMENHYDRINATE,CN(C)CCOC(c1ccccc1)c1ccccc1.Cn1c(=O)c2[nH]c(Cl)nc2n(C)c1=O,0.049107,Active,32261682,10660.0,dimenhydrinate
+GUANIDINE HYDROCHLORIDE,Cl.Cl.N=C(N)N,0.937835,Inactive,32291493,18669711.0,guanidine dihydrochloride
+ENOXACIN,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,0.049038,Active,32352002,3229.0,enoxacin
+DOCOSANOL,CCCCCCCCCCCCCCCCCCCCCCO,0.978685,Inactive,32357018,12620.0,docosanol
+DEBRISOQUIN SULFATE,N=C(N)N1CCc2ccccc2C1.O=S(=O)(O)O,1.0196,Inactive,32482201,644021.0,tendor
+GLYCOCHOLIC ACID,CC(CCC(=O)NCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,0.915715,Inactive,32565959,755.0,"glycine, n-[(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]-"
+DROFENINE HYDROCHLORIDE,CCN(CC)CCOC(=O)C(c1ccccc1)C1CCCCC1.Cl,0.88325,Inactive,32570092,92806.0,drofenine hydrochloride
+ETHOPABATE,CCOc1cc(NC(C)=O)ccc1C(=O)OC,1.13745,Inactive,32775376,6034.0,ethopabate
+COLISTIN SULFATE,CCC(C)C1NC(=O)C(CCN)NC(=O)C(NC(=O)C(CCN)NC(=O)C(NC(=O)C(CCN)NC(=O)CCCCC(C)C)C(C)O)CCNC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(C(C)CC)NC1=O.O=S(=O)(O)O.O=S(=O)(O)O,0.0475045,Active,32780990,45114149.0,"n-[4-amino-1-[[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-12,15-di(butan-2-yl)-3-(1-hydroxyethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methylheptanamide;sulfuric acid"
+ACRISORCIN,CCCCCCc1ccc(O)cc1O.Nc1c2ccccc2nc2ccccc12,0.591485,Inactive,32859566,24144.0,acrisorcin
+BENZYL NICOTINATE,O=C(OCc1ccccc1)c1cccnc1,0.81374,Inactive,32873346,7191.0,benzyl nicotinate
+DULOXETINE HYDROCHLORIDE,CNCCC(Oc1cccc2ccccc12)c1cccs1.Cl,0.907025,Inactive,32940980,11966283.0,methyl-(3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl)azanium;chloride
+GOSSYPETIN,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O)c(O)cc(O)c12,1.10915,Inactive,33005163,5280647.0,gossypetin
+ETHYLENEDIAMINE TETRACETIC ACID,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,0.94918,Inactive,33330871,6049.0,edetic acid
+TETROQUINONE,O=C1C(O)=C(O)C(=O)C(O)=C1O,0.95137,Inactive,33778997,5424.0,tetroquinone
+PECTOLINARIN,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc1,1.039365,Inactive,33812642,3818047.0,"5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one"
+DARIFENACIN HYDROBROMIDE,Br.NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCc2ccc3c(c2)CCO3)C1,1.10975,Inactive,33905076,21883196.0,darifenacinhydrobromid
+ANTAZOLINE,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,1.03813,Inactive,33944437,2200.0,antazoline
+ORNIDAZOLE,Cc1ncc([N+](=O)[O-])n1CC(O)CCl,1.10375,Inactive,34210217,28061.0,ornidazole
+MOROXYDINE HYDROCHLORIDE,Cl.N=C(N)NC(=N)N1CCOCC1,0.96344,Inactive,34214709,76621.0,moroxydine hydrochloride
+2-ACETYLPYRROLE,CC(=O)c1ccc[nH]1,1.12705,Inactive,34558021,14079.0,2-acetylpyrrole
+BRIVUDINE,O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C=CBr,0.91915,Inactive,34706605,3183.0,"5-(2-bromoethenyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione"
+KAEMPFEROL,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,1.02912,Inactive,34735380,5280863.0,kaempferol
+PRENYLETIN,CC(C)=CCOc1cc2oc(=O)ccc2cc1O,1.05385,Inactive,34754646,3873459.0,prenyletin
+PHENOLSULFONPHTHALEIN,O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,0.92816,Inactive,35111676,4766.0,phenolsulfonphthalein
+CISPLATIN,Cl[Pt]Cl.N.N,0.99967,Inactive,35185338,84691.0,cis-diaminodichloroplatinum
+3-AMINOPROPIONITRILE FUMARATE,N#CCCN.O=C(O)C=CC(=O)O,0.891325,Inactive,35200973,9610.0,cid 9610
+EDETATE DISODIUM,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.[Na+].[Na+],1.001195,Inactive,35345593,9902403.0,disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
+ISOPROTERENOL HYDROCHLORIDE,CC(C)NCC(O)c1ccc(O)c(O)c1.Cl,0.89544,Inactive,35506847,5807.0,isoproterenol hydrochloride
+PENTETIC ACID,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,0.32751,Inactive,35887016,3053.0,pentetic acid
+CARZENIDE,NS(=O)(=O)c1ccc(C(=O)O)cc1,0.923955,Inactive,35888936,8739.0,carzenide
+alpha-TOCHOPHERYL ACETATE [4mM],CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2,1.0731,Inactive,35984396,2117.0,vitamin e acetate
+TESTOSTERONE,CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O)CCC12,1.01455,Inactive,35998097,5408.0,17-hydroxyandrost-4-en-3-one
+MANIDIPINE HYDROCHLORIDE,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1,1.16685,Inactive,36144730,4008.0,manidipine
+SALICYLANILIDE,O=C(Nc1ccccc1)c1ccccc1O,0.5337,Inactive,36222229,6872.0,salicylanilide
+MUNDOSERONE,COc1ccc2c(c1)OC1COc3cc(OC)c(OC)cc3C1C2=O,0.989985,Inactive,36251290,315227.0,munduserone
+CARNOSIC ACID,CC(C)c1cc2c(c(O)c1O)C1(C(=O)O)CCCC(C)(C)C1CC2,0.86132,Inactive,36336219,5024746.0,carnosicacid
+AZILSARTAN MEDOXOMIL,CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2-c2noc([O-])n2)cc1.[K+],1.16725,Inactive,36428158,23699544.0,azilsartan kamedoxomil
+BETAMETHASONE,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,0.932595,Inactive,36828027,3003.0,celestone
+"7-OXOCALLITRISIC ACID, METHYL ESTER",COC(=O)C1(C)CCCC2(C)c3ccc(C(C)C)cc3C(=O)CC12,1.12045,Inactive,36843435,620189.0,"7-oxodehydroabietic acid, methyl ester"
+ACETARSOL,CC(=O)Nc1cc([As](=O)(O)O)ccc1O,1.002745,Inactive,36938270,1985.0,acetarsol
+VANCOMYCIN HYDROCHLORIDE,CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(N)C(O)C(C)O2)Oc2ccc(cc2Cl)C1O.Cl,1.00463,Inactive,36955820,21864369.0,"48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;hydrochloride"
+"7,8-DIHYDROXYFLAVONE",O=c1cc(-c2ccccc2)oc2c(O)c(O)ccc12,0.954315,Inactive,37041870,1880.0,"7,8-dihydroxyflavone"
+NABUMETONE,COc1ccc2cc(CCC(C)=O)ccc2c1,1.18105,Inactive,37043151,4409.0,nabumetone
+BEPHENIUM HYDROXYNAPTHOATE,C[N+](C)(CCOc1ccccc1)Cc1ccccc1.O=C([O-])c1cc2ccccc2cc1O,0.92967,Inactive,37137434,54678490.0,bephenium hydroxynaphthoate
+beta-CAROTENE [2mM],CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,0.98552,Inactive,37144671,573.0,b-carotene
+METYRAPONE,CC(C)(C(=O)c1cccnc1)c1cccnc1,1.06465,Inactive,37511532,4174.0,metyrapone
+NORFLOXACIN,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,0.0456015,Active,37644530,4539.0,norfloxacin
+RAMELTEON,CCC(=O)NCCC1CCc2ccc3c(c21)CCO3,1.0867,Inactive,37657712,9881626.0,"n-(2-(1,6,7,8-tetrahydro-2h-indeno(5,4-b)furan-8-yl)ethyl)propanamide"
+CHLORZOXAZONE,O=c1[nH]c2cc(Cl)ccc2o1,0.699225,Inactive,37688398,2733.0,chlorzoxazone
+2-HYDROXY-5 (6)EPOXY-TETRAHYDROCARYOPHYLLENE,CC1(C)CC2C1CCC1(C)OC1CCC2(C)O,0.966625,Inactive,37735676,5024745.0,2-hydroxy-5 (6)epoxy-tetrahydrocaryophyllene
+GENTIAN VIOLET,CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1.[Cl-],1.03022,Inactive,37748663,11057.0,gentian violet
+MINOCYCLINE HYDROCHLORIDE,CN(C)c1ccc(O)c2c1CC1CC3C(N(C)C)C(O)=C(C(N)=O)C(=O)C3(O)C(O)=C1C2=O.Cl,0.0626285,Active,37902388,,
+4-METHOXYCHALCONE,COc1ccc(C=CC(=O)c2ccccc2)cc1,0.983545,Inactive,37995730,94197.0,phenyl p-methoxystyryl ketone
+FLUNISOLIDE,CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1,1.0663,Inactive,38139818,3379.0,"pregna-1,4-diene-3,20-dione, 6-fluoro-11,21-dihydroxy-16,17-[(1-methylethylidene)bis(oxy)]-, (6alpha,11beta,16alpha)-"
+FAMPRIDINE,Nc1ccncc1,1.13275,Inactive,38249140,1727.0,dalfampridine
+beta-AMYRIN ACETATE,CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C)CCC23C)C1(C)C,1.1584,Inactive,38285469,345510.0,"(4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl) acetate"
+ISOXSUPRINE HYDROCHLORIDE,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1.Cl,1.02446,Inactive,38311850,11368.0,isoxsuprine hydrochloride
+ROSUVASTATIN CALCIUM,CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=CC(O)CC(O)CC(=O)[O-].[Ca+2],0.98546,Inactive,38354460,75094276.0,cid 75094276
+MADECASSIC ACID,CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C1C,1.1126,Inactive,38367340,258809.0,"2,3,6,23-tetrahydroxyurs-12-en-28-oic acid"
+TRIACETYLRESVERATROL,CC(=O)Oc1ccc(C=Cc2cc(OC(C)=O)cc(OC(C)=O)c2)cc1,0.83225,Inactive,38428954,3935161.0,resveratrol triacetate
+OLANZAPINE,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1,0.929205,Inactive,38598995,135398745.0,olanzapine
+CAFFEINE HYDROBROMIDE,Br.Cn1c(=O)c2c(ncn2C)n(C)c1=O,1.0344,Inactive,38616751,21966.0,caffeine bromide
+VULPINIC ACID,COC(=O)C(=C1OC(=O)C(c2ccccc2)=C1O)c1ccccc1,0.95063,Inactive,38774565,54684634.0,methyl 2-(3-hydroxy-5-oxo-4-phenylfuran-2-ylidene)-2-phenylacetate
+ORNITHINE aKETOGLUTARATE,NCCCC(N)C(=O)O.NCCCC(N)C(=O)O.O=C(O)CCC(=O)C(=O)O,1.09305,Inactive,38871832,73440809.0,"2,5-diaminopentanoic acid;2-oxopentanedioic acid"
+L-PHENYLEPHRINE HYDROCHLORIDE,CNCC(O)c1cccc(O)c1.Cl,1.038265,Inactive,38913046,6102.0,"phenylephrine hydrochloride, (+/-)-"
+MECLOFENAMATE SODIUM,Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl.[Na+],0.954475,Inactive,38956672,4038.0,meclomen
+DEQUALINIUM CHLORIDE,Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21.[Cl-].[Cl-],0.627015,Inactive,38958089,10649.0,dequalinium chloride
+DEFERASIROX ,O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1,1.0381,Inactive,38993215,214348.0,deferasirox
+PATULIN,O=C1C=C2C(=CCOC2O)O1,0.043393,Active,39011149,4696.0,patulin
+BUTYL PARABEN,CCCCOC(=O)c1ccc(O)cc1,1.0478,Inactive,39098436,7184.0,butylparaben
+CHLOROBUTANOL,CC(C)(O)C(Cl)(Cl)Cl,1.04042,Inactive,39109651,5977.0,chlorobutanol
+SYNEPHRINE TARTRATE,CNCC(O)c1ccc(O)cc1.CNCC(O)c1ccc(O)cc1.O=C(O)C(O)C(O)C(=O)O,1.06485,Inactive,39157383,44135848.0,cid 44135848
+VALSARTAN,CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(C(=O)O)C(C)C,1.2146,Inactive,39202664,5650.0,n-pentanoyl-n-{[2'-(1h-tetrazol-5-yl)biphenyl-4-yl]methyl}-l-valine
+OXETHAZAINE,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,0.877655,Inactive,39253644,4621.0,oxethazaine
+PYRETHRINS,C=CC=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O,1.0248,Inactive,39376053,579153.0,pyrethrine 1
+HESPERIDIN,COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1O,1.005545,Inactive,39464823,3594.0,"4h-1-benzopyran-4-one, 7-[[6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (s)-"
+ARACHIDONIC ACID,CCCCCC=CCC=CCC=CCC=CCCCC(=O)O,0.965685,Inactive,39622244,231.0,"5,8,11,14-eicosatetraenoic acid, (5z,8z,11z,14z)-"
+GLAUCONIC ACID ACETATE,CCC1C=C2C(=O)OC(=O)C2CC2=C(C(=O)OC2=O)C(OC(C)=O)C1CC,1.0621,Inactive,39669065,,
+DIPHENHYDRAMINE HYDROCHLORIDE,CN(C)CCOC(c1ccccc1)c1ccccc1.Cl,1.12305,Inactive,39862400,8980.0,diphenhydramine hydrochloride
+TELITHROMYCIN,CCC1OC(=O)C(C)C(=O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)OC12C,0.0498545,Active,39907434,21881641.0,"8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone"
+OXACILLIN SODIUM,Cc1onc(-c2ccccc2)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-].[Na+],1.09965,Inactive,39930625,3664549.0,"sodium;(2s,5r,6r)-3,3-dimethyl-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate"
+FEXOFENADINE HYDROCHLORIDE,CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.Cl,1.1996,Inactive,40129621,63002.0,fexofenadine hydrochloride
+ACETAMINOPHEN,CC(=O)Nc1ccc(O)cc1,1.11455,Inactive,40270045,1983.0,acetaminophen
+RACECADOTRIL,CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1,0.991285,Inactive,40371401,107751.0,racecadotril
+PIPERACILLIN SODIUM,CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)[O-])c2ccccc2)C(=O)C1=O.[Na+],0.046508,Active,40403588,23702394.0,"sodium (2r,5s,6s)-6-[[(2r)-2-[[(4-ethyl-2,3-dioxo-1-piperazinyl)-oxomethyl]amino]-1-oxo-2-phenylethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate"
+ASPARAGINE (L) HYDRATE,NC(=O)CC(N)C(=O)O.O,0.956405,Inactive,40474416,522362.0,dl-asparagine monohydrate
+CAMPTOTHECIN,CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1,0.976205,Inactive,40554204,2538.0,(+/-)campathecin
+EFLOXATE,CCOC(=O)COc1ccc2c(=O)cc(-c3ccccc3)oc2c1,1.0195,Inactive,40574559,8395.0,efloxate
+PERILLYL ALCOHOL,C=C(C)C1CC=C(CO)CC1,1.05125,Inactive,40759886,10819.0,perillyl alcohol
+MOLINDONE HYDROCHLORIDE,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2.Cl,1.10875,Inactive,40819395,27421.0,"3-ethyl-2-methyl-5-(morpholin-4-ium-4-ylmethyl)-1,5,6,7-tetrahydroindol-4-one;chloride"
+DIHYDROFISSINOLIDE,COC(=O)CC1C(C)(C)C(OC(C)=O)C2CC3C4CC(=O)OC(c5ccoc5)C4(C)CCC3C1(C)C2=O,0.979375,Inactive,41077681,5008752.0,"methyl 2-[14-acetyloxy-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadecan-16-yl]acetate"
+ACARBOSE,CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O,1.0139,Inactive,41123536,4432690.0,"5-({5-[(3,4-dihydroxy-6-methyl-5-{[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-6-(hydroxymethyl)oxane-2,3,4-triol"
+TICLOPIDINE HYDROCHLORIDE,Cl.Clc1ccccc1CN1CCc2sccc2C1,0.98319,Inactive,41280027,65335.0,ticlopidine hydrochloride
+WILFORLIDE A,CC12CC(OC1=O)C1(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C1C2,1.02665,Inactive,41302508,5257561.0,desoxoglabrolide
+METHIONINE (L),CSCCC(N)C(=O)O,1.11375,Inactive,41318731,876.0,racemethionine
+TOLBUTAMIDE,CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1,0.963005,Inactive,41419769,5505.0,tolbutamide
+PYRITHYLDIONE,CCC1(CC)C(=O)C=CNC1=O,1.1053,Inactive,41502940,4994.0,pyrithyldione
+CHAULMOOGRIC ACID,O=C(O)CCCCCCCCCCCCC1C=CCC1,0.83381,Inactive,41580020,72853.0,13-(cyclopent-2-enyl)tridecanoic acid
+BISOPROLOL FUMARATE,CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.O=C(O)C=CC(=O)O,1.04165,Inactive,41714074,53394791.0,bisoprolol; butenedioic acid
+BICUCULLINE (+),CN1CCc2cc3c(cc2C1C1OC(=O)c2c1ccc1c2OCO1)OCO3,1.09505,Inactive,41847145,2376.0,"6-(6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl)furo[3,4-e][1,3]benzodioxol-8(6h)-one"
+CHLOROTHALONIL,N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl,0.80708,Inactive,41869868,15910.0,chlorothalonil
+SENNOSIDE A,O=C(O)c1cc(O)c2c(c1)C(C1c3cc(C(=O)O)cc(O)c3C(=O)c3c(OC4OC(CO)C(O)C(O)C4O)cccc31)c1cccc(OC3OC(CO)C(O)C(O)C3O)c1C2=O,1.011915,Inactive,42223229,5199.0,sennoside
+DOCONEXENT,CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O,1.05425,Inactive,42229492,3144.0,"4,7,10,13,16,19-docosahexaenoic acid, (4z,7z,10z,13z,16z,19z)-"
+TENIPOSIDE,COc1cc(C2c3cc4c(cc3C(OC3OC5COC(c6cccs6)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O,1.15605,Inactive,42239452,5396.0,"epipodophyllotoxin, 4'-demethyl-, 9-(4,6-o-2-thenylidene-beta-d-glucopyranoside)"
+PROMETHAZINE HYDROCHLORIDE,CC(CN1c2ccccc2Sc2ccccc21)N(C)C.Cl,0.83703,Inactive,42247465,6014.0,promethazine hydrochloride
+METHACHOLINE CHLORIDE,CC(=O)OC(C)C[N+](C)(C)C.[Cl-],0.979515,Inactive,42357486,6114.0,methacholine chloride
+DORAMECTIN,COC1CC(OC2C(C)OC(OC3C(C)=CCC4CC(CC5(C=CC(C)C(C6CCCCC6)O5)O4)OC(=O)C4C=C(C)C(O)C5OCC(=CC=CC3C)C45O)CC2OC)OC(C)C1O,0.90645,Inactive,42456340,53398645.0,"2-cyclohexyl-21',24'-dihydroxy-12'-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one"
+SPARFLOXACIN,CC1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC(C)N1,0.049478,Active,42468464,5257.0,"5-amino-1-cyclopropyl-7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid"
+THEAFLAVIN,O=c1c(O)cc(C2Oc3cc(O)cc(O)c3CC2O)cc2c(C3Oc4cc(O)cc(O)c4CC3O)cc(O)c(O)c12,1.03477,Inactive,42522838,4263901.0,theaflavine;(-)-theaflavin
+FLUROTHYL,FC(F)(F)COCC(F)(F)F,1.18135,Inactive,42627749,9528.0,flurothyl
+BAICALIN,O=C(O)C1OC(Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)C(O)C(O)C1O,1.05125,Inactive,42699796,3807559.0,"6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid"
+PERINDOPRIL ERBUMINE,CC(C)(C)N.CCCC(NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21)C(=O)OCC,0.948285,Inactive,42745611,14046113.0,"1-[2-[(1-ethoxy-1-oxidanylidene-pentan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid; 2-methylpropan-2-amine"
+CARBETAPENTANE CITRATE,CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1.O=C(O)CC(O)(CC(=O)O)C(=O)O,1.0842,Inactive,42969984,90010.0,carbetapentane citrate
+DEMETHYLNOBILETIN,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc1OC,1.1058,Inactive,42997183,358832.0,5-o-desmethylnobiletin
+ETHYL EVERNINATE,CCOC(=O)c1c(C)cc(OC)cc1O,0.917155,Inactive,43120955,80201.0,"benzoic acid, 2-hydroxy-4-methoxy-6-methyl-, ethyl ester"
+PLUMBAGIN,CC1=CC(=O)c2c(O)cccc2C1=O,0.76077,Inactive,43375785,10205.0,plumbagin
+"DIHYDROJASMONIC ACID, METHYL ESTER",CCCCCC1C(=O)CCC1CC(=O)OC,1.186,Inactive,43407199,102861.0,methyl dihydrojasmonate
+SODIUM TETRADECYL SULFATE,CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-].[Na+],0.745775,Inactive,43448275,23665772.0,sotradecol
+NYSTATIN,CC1C=CC=CCCC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)O,1.05995,Inactive,43598193,4568.0,nystatin powder
+RIVASTIGMINE TARTRATE,CCN(C)C(=O)Oc1cccc(C(C)N(C)C)c1.O=C(O)C(O)C(O)C(=O)O,0.92166,Inactive,43660401,14254240.0,"ethylmethyl-carbamic acid 3-[(1s)-1-(dimethylamino)ethyl]phenyl ester, bitartrate"
+AMINOTHIAZOLE,Nc1nccs1,1.1178,Inactive,43711494,2155.0,aminothiazole
+MERCAPTOPURINE,S=c1[nH]cnc2nc[nH]c12,0.82224,Inactive,43738261,667490.0,mercaptopurine
+7-DEACETYLKHIVORIN,CC(=O)OC1CC(OC(C)=O)C2(C)C(CC(O)C3(C)C2CCC2(C)C(c4ccoc4)OC(=O)C4OC423)C1(C)C,0.98101,Inactive,43828592,3936276.0,"[13-acetyloxy-7-(furan-3-yl)-19-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-15-yl] acetate"
+MILRINONE,Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1,1.092,Inactive,43882464,4197.0,milrinone
+MEPIROXOL,[O-][n+]1cccc(CO)c1,1.010235,Inactive,43939942,71668.0,mepiroxol
+MEDRYSONE,CC(=O)C1CCC2C3CC(C)C4=CC(=O)CCC4(C)C3C(O)CC12C,0.934815,Inactive,44074503,4043.0,"11-hydroxy-6-methylpregn-4-ene-3,20-dione"
+EDARAVONE,CC1=NN(c2ccccc2)C(=O)C1,0.92879,Inactive,44091864,4021.0,edaravone
+OUABAIN OCTAHYDRATE,CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O.O.O.O.O.O.O.O.O,1.01494,Inactive,44141002,22495228.0,"3-[1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]-2h-furan-5-one;octahydrate"
+DIENESTROL,CC=C(C(=CC)c1ccc(O)cc1)c1ccc(O)cc1,0.95287,Inactive,44220836,3049.0,"4-[4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenol"
+OXFENDAZOLE,COC(=O)Nc1nc2ccc(S(=O)c3ccccc3)cc2[nH]1,0.86832,Inactive,44260845,40854.0,oxfendazole
+CARNITINE (dl) HYDROCHLORIDE,C[N+](C)(C)CC(O)CC(=O)O.[Cl-],1.1269,Inactive,44267275,5970.0,carnitine chloride
+DIFFRACTAIC ACID,COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2C)c(OC)c1C,1.057,Inactive,44284876,94870.0,diffractaic acid
+MYCOPHENOLIC ACID,COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)O)C(=O)OC2,1.11925,Inactive,44649404,4272.0,(z)-mycophenolic acid
+XANTHONE,O=c1c2ccccc2oc2ccccc12,1.03138,Inactive,44741891,7020.0,xanthone
+SAPPANONE A DIMETHYL ETHER,COc1ccc2c(c1)OCC(=Cc1ccc(OC)c(O)c1)C2=O,1.04915,Inactive,44789793,3884104.0,3-[(3-hydroxy-4-methoxyphenyl)methylidene]-7-methoxychromen-4-one
+SPIRONOLACTONE,CC(=O)SC1CC2=CC(=O)CCC2(C)C2CCC3(C)C(CCC34CCC(=O)O4)C12,1.1142,Inactive,44849141,5267.0,duraspiron
+NICARDIPINE HYDROCHLORIDE,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1.Cl,1.03925,Inactive,44939143,41114.0,nicardipine hydrochloride
+MEXENEONE,COc1ccc(C(=O)c2ccc(C)cc2)c(O)c1,1.012485,Inactive,44941632,71645.0,mexenone
+DERRUSNIN,COc1cc(OC)c2c(OC)c(-c3ccc4c(c3)OCO4)c(=O)oc2c1,0.941255,Inactive,45086186,1715307.0,derrusnin
+DEOXYCHOLIC ACID,CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,0.858705,Inactive,45089598,2987.0,"cholan-24-oic acid, 3,12-dihydroxy-, (3alpha,5beta,12alpha)-"
+ESEROLINE FUMARATE,CN1CCC2(C)c3cc(O)ccc3N(C)C12.O=C(O)C=CC(=O)O,0.96083,Inactive,45127506,44134703.0,(-)-eserolinefumaratesalt
+CETYLPYRIDINIUM CHLORIDE,CCCCCCCCCCCCCCCC[n+]1ccccc1.[Cl-],0.071299,Active,45211830,31239.0,cetylpyridinium chloride
+ANAGRELIDE HYDROCHLORIDE,Cl.O=C1CN2Cc3c(ccc(Cl)c3Cl)N=C2N1,0.91772,Inactive,45265514,135413494.0,anagrelide hydrochloride
+PENICILLIN V POTASSIUM,CC1(C)SC2C(NC(=O)COc3ccccc3)C(=O)N2C1C(=O)[O-].[K+],0.59763,Inactive,45326390,4769.0,phenoxymethylpenicillinic acid potassium salt
+TOPIRAMATE,CC1(C)OC2COC3(COS(N)(=O)=O)OC(C)(C)OC3C2O1,0.850465,Inactive,45588709,5514.0,topiramate-13c6
+METHAPYRILENE HYDROCHLORIDE,CN(C)CCN(Cc1cccs1)c1ccccn1.Cl,0.97598,Inactive,45771245,8667.0,methapyrilene hydrochloride
+NOVOBIOCIN SODIUM,COC1C(OC(N)=O)C(O)C(Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C.[Na+],0.70124,Inactive,46026658,23710502.0,cid 23710502
+STREPTOMYCIN SULFATE [5mM; 10% aq DMSO + 5mM ethanolamine],CNC1C(OC2C(OC3C(O)C(O)C(NC(=N)N)C(O)C3NC(=N)N)OC(C)C2(O)C=O)OC(CO)C(O)C1O.O=S(=O)(O)O,1.11055,Inactive,46046048,18529465.0,strycin
+OLMESARTAN MEDOXOMIL,CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,1.096,Inactive,46153384,130881.0,olmesartan medoxomil
+EVANS BLUE,Cc1cc(-c2ccc(N=Nc3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c4c3O)c(C)c2)ccc1N=Nc1ccc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c2c1O.[Na+].[Na+].[Na+].[Na+],2.2632,Inactive,46236005,9409.0,evans blue
+CHLORAMINE-T,Cc1ccc(S(=O)(=O)[N-]Cl)cc1.[Na+],1.0495,Inactive,46242811,3641960.0,chloramine-t anhydrous
+BENZONATATE,CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1,1.094,Inactive,46285569,7699.0,benzonatate
+CYCLOSPORINE,CC=CCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C,1.0539,Inactive,46323286,2909.0,restasis
+SULFANILAMIDE,Nc1ccc(S(N)(=O)=O)cc1,1.02694,Inactive,46620010,5333.0,sulfanilamide
+BATYL ALCOHOL,CCCCCCCCCCCCCCCCCCOCC(O)CO,1.01489,Inactive,46818073,3681.0,batilol
+EMTRICITABINE,Nc1nc(=O)n(C2CSC(CO)O2)cc1F,1.06365,Inactive,47057150,9837769.0,racivir
+"7,4'-DIMETHOXYISOFLAVONE",COc1ccc(-c2coc3cc(OC)ccc3c2=O)cc1,1.06935,Inactive,47204347,136419.0,"4',7-dimethoxyisoflavone"
+DIMETHYLSULFONE,CS(C)(=O)=O,1.04825,Inactive,47247926,6213.0,dimethyl sulfone
+QUINOXYFEN,Fc1ccc(Oc2ccnc3cc(Cl)cc(Cl)c23)cc1,1.14755,Inactive,47282821,3391107.0,quinoxyfen
+NAFTIFINE HYDROCHLORIDE,CN(CC=Cc1ccccc1)Cc1cccc2ccccc12.Cl,0.89979,Inactive,47331323,47640.0,n-methyl-n-(naphthalen-1-ylmethyl)-3-phenylprop-2-en-1-amine;hydrochloride
+LETROZOLE,N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1,0.89003,Inactive,47453898,3902.0,letrozole
+"SALINOMYCIN, SODIUM",CCC(C(=O)[O-])C1CCC(C)C(C(C)C(O)C(C)C(=O)C(CC)C2OC3(C=CC(O)C4(CCC(C)(C5CCC(O)(CC)C(C)O5)O4)O3)C(C)CC2C)O1.[Na+],0.729025,Inactive,47764434,23686751.0,"sodium;2-[6-[6-[3-(5-ethyl-5-hydroxy-6-methyloxan-2-yl)-15-hydroxy-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoate"
+RISPERIDONE,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2,1.09525,Inactive,47787980,5073.0,risperidone
+4-HYDROXY-6-METHYLPYRAN-2-ONE,Cc1cc(O)cc(=O)o1,1.12465,Inactive,47807370,54675757.0,4-hydroxy-6-methyl-2-pyrone
+ARISTOLOCHIC ACID,COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3,1.0183,Inactive,47939843,2236.0,aristolochic acid
+ALOGLIPTIN BENZOATE,Cn1c(=O)cc(N2CCCC(N)C2)n(Cc2ccccc2C#N)c1=O.O=C(O)c1ccccc1,1.05103,Inactive,48209978,66697752.0,(s)-alogliptin benzoate salt
+"STIGMASTA-4,22-DIEN-3-ONE",CCC(C=CC(C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C)C(C)C,0.87856,Inactive,48281131,255607.0,"17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one"
+ETEBENECID,CCN(CC)S(=O)(=O)c1ccc(C(=O)O)cc1,1.04565,Inactive,48293108,14604.0,etebenecid
+LEOIDIN [10mg],COC(=O)c1c(C)c2c(c(C)c1O)OC(=O)c1c(C)c(Cl)c(O)c(Cl)c1O2,0.98893,Inactive,48352223,3503223.0,leoidin
+FLUMEQUINE,CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23,0.0455115,Active,48411103,3374.0,flumequine
+SITAGLIPTIN PHOSPHATE,NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.O.O=P(O)(O)O,0.870365,Inactive,48445008,53312473.0,sitagliptin phosphate hydrate;mk0431; mk 0431; mk-0431
+NITROMIDE,NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0.92555,Inactive,48452209,4511.0,nitromide
+"6,4'-DIHYDROXYFLAVONE",O=c1cc(-c2ccc(O)cc2)oc2ccc(O)cc12,1.005725,Inactive,48658397,182362.0,"4',6-dihydroxyflavone"
+ISOCONAZOLE NITRATE,Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1.O=[N+]([O-])O,0.73928,Inactive,48778541,159968.0,isoconazole nitrate
+DOBUTAMINE HYDROCHLORIDE,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1.Cl,1.0943,Inactive,48784870,65324.0,dobutamine hydrochloride
+LACTOSE MONOHYDRATE,O.OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,1.014535,Inactive,48980730,522113.0,d-lactose monohydrate
+LINCOMYCIN HYDROCHLORIDE,CCCC1CC(C(=O)NC(C(C)O)C2OC(SC)C(O)C(O)C2O)N(C)C1.Cl,0.87263,Inactive,49099702,21872023.0,7-epi lincomycin hydrochloride salt
+ARSENIC TRIOXIDE DIETHANOLAMINE SALT,NCCO.NCCO.O[AsH]O[AsH]O,1.0386,Inactive,49266146,168313195.0,2-aminoethanol;hydroxyarsanyloxyarsinous acid
+LOBELINE HYDROCHLORIDE,CN1C(CC(=O)c2ccccc2)CCCC1CC(O)c1ccccc1.Cl,1.05425,Inactive,49268479,46202.0,2-(6-(2-hydroxy-2-phenylethyl)-1-methylpiperidin-2-yl)-1-phenylethanone hydrochloride
+TANSHINONE IIA,Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C,1.119,Inactive,49388145,164676.0,tanshinone iia
+FENOPROFEN,CC(C(=O)O)c1cccc(Oc2ccccc2)c1,1.0309,Inactive,49469043,3342.0,fenoprofen
+5alpha-CHOLESTANOL,CC(C)CCCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,1.0631,Inactive,49483794,3240.0,"5,6-dihydrocholesterol"
+PHENOLPHTHALEIN,O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,0.896785,Inactive,50084175,4764.0,phenolphthalein
+DIATRIZOIC ACID,CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I,1.08505,Inactive,50315105,2140.0,diatrizoic acid
+TEPRENONE,CC(=O)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C,0.93704,Inactive,50339609,5399.0,"(5z,9z,13e)-geranylgeranylacetone"
+DEXIBUPROFEN,CC(C)Cc1ccc(C(C)C(=O)O)cc1,0.93336,Inactive,50359846,3672.0,ibuprofen
+NEOSTIGMINE METHYLSULFATE,CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.COS(=O)(=O)[O-],0.88869,Inactive,50424568,5824.0,neostigmine methylsulfate
+3beta-HYDROXYDEOXODIHYDRODEOXYGEDUNIN,CC(=O)OC1CC2C(C)(C)C(O)CCC2(C)C2CCC3(C)C(=CC(=O)OC3c3ccoc3)C12C,0.96447,Inactive,50617881,3383047.0,"[1-(furan-3-yl)-8-hydroxy-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-5-yl] acetate"
+HEPTAMINOL HYDROCHLORIDE,CC(N)CCCC(C)(C)O.Cl,1.04025,Inactive,50692549,10969.0,heptaminol hydrochloride
+NEPAFENAC,NC(=O)Cc1cccc(C(=O)c2ccccc2)c1N,1.081,Inactive,50751348,151075.0,nepafenac
+"7,2'-DIHYDROXYFLAVONE",O=c1cc(-c2ccccc2O)oc2cc(O)ccc12,1.0826,Inactive,50859752,5391149.0,"7,2'-dihydroxyflavone"
+TIAPRIDE HYDROCHLORIDE,CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC.Cl,1.1183,Inactive,51088015,39855.0,n-(2-(diethylamino)ethyl)-2-methoxy-5-(methylsulphonyl)benzamide monohydrochloride
+alpha-TOCHOPHEROL [4 mM],Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2,1.1112,Inactive,51180834,2116.0,dl-alpha-tocopherol
+LUPEOL ACETATE,C=C(C)C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC43C)C12,0.828735,Inactive,51404832,323074.0,"lup-20(29)-en-3beta-ol, acetate"
+MEPHENESIN,Cc1ccccc1OCC(O)CO,1.03865,Inactive,51500824,4059.0,mephenesin
+ACETYL-L-LEUCINE,CC(=O)NC(CC(C)C)C(=O)O,0.91205,Inactive,51536456,1995.0,acetylleucine
+PURPURIN,O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21,1.0516,Inactive,51577743,6683.0,purpurin
+BEKANAMYCIN SULFATE,NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)C(O)C1O.O=S(=O)(O)O,0.048321,Active,51738467,22495202.0,"5-amino-2-(aminomethyl)-6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4-diol;sulfuric acid"
+AJMALINE,CCC1C2CC3C4N(C)c5ccccc5C45CC(C2C5O)N3C1O,1.07365,Inactive,51836563,2073.0,aritmina
+FUCOSTANOL,CCC(CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C)C(C)C,0.903915,Inactive,51846784,6743.0,fucostanol
+KHIVORIN,CC(=O)OC1CC(OC(C)=O)C2(C)C(CC(OC(C)=O)C3(C)C2CCC2(C)C(c4ccoc4)OC(=O)C4OC423)C1(C)C,1.1458,Inactive,51889968,540945.0,khivorine
+ESCIN,CC=C(C)C(=O)OC1C(OC(C)=O)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2CC1(C)C,0.73998,Inactive,51908620,4555259.0,aescin
+THIAMPHENICOL,CS(=O)(=O)c1ccc(C(O)C(CO)NC(=O)C(Cl)Cl)cc1,0.37493,Inactive,52096759,5433.0,racefenicol
+CITRIC ACID,O=C(O)CC(O)(CC(=O)O)C(=O)O,1.019605,Inactive,52102449,311.0,citric acid
+ISOGINKGETIN,COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(O)cc6o5)ccc4OC)c3o2)cc1,1.01255,Inactive,52458925,5318569.0,isoginkgetin
+PIRENPERONE,Cc1nc2ccccn2c(=O)c1CCN1CCC(C(=O)c2ccc(F)cc2)CC1,0.87426,Inactive,52695011,4847.0,pirenperone
+METHACYCLINE HYDROCHLORIDE,C=C1c2cccc(O)c2C(=O)C2=C(O)C3(O)C(=O)C(C(N)=O)=C(O)C(N(C)C)C3C(O)C12.Cl,0.0546065,Active,52778656,,
+PTAEROXYLIN,CC1=CCc2c(cc3oc(C)cc(=O)c3c2O)OC1,0.97833,Inactive,52783068,3646533.0,ptaeroxylin
+PAMABROM,Cn1c(=O)c2[nH]c(Br)nc2n(C)c1=O,1.015415,Inactive,52873876,11808.0,bromotheophylline
+METAPROTERENOL,CC(C)NCC(O)c1cc(O)cc(O)c1,0.8474,Inactive,52933413,4086.0,orciprenaline
+PHENIRAMINE MALEATE,CN(C)CCC(c1ccccc1)c1ccccn1.O=C(O)C=CC(=O)O,0.966075,Inactive,53029295,443885.0,"n,n-dimethyl-3-phenyl-3-(pyridin-2-yl)propan-1-amine maleate"
+DIOSMIN,COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc1O,1.1107,Inactive,53292928,5353588.0,"5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one"
+PIMETHIXENE MALEATE,CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1.O=C(O)C=CC(=O)O,0.96668,Inactive,53325143,25773.0,but-2-enedioic acid;1-methyl-4-thioxanthen-9-ylidenepiperidine
+CEFIXIME,C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOCC(=O)O)c3csc(N)n3)C2SC1,1.0116,Inactive,53558607,2675.0,"7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid"
+DYCLONINE HYDROCHLORIDE,CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1.Cl,0.88096,Inactive,53585599,68304.0,dyclonine hydrochloride
+DIMETRIDAZOLE,Cc1ncc([N+](=O)[O-])n1C,1.09365,Inactive,53849262,3090.0,dimetridazole
+GRAMICIDIN (gramicidin A shown),CC(C)CC(NC(=O)C(C)NC(=O)CNC(=O)C(NC=O)C(C)C)C(=O)NC(C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCCO)C(C)C)C(C)C)C(C)C,0.895725,Inactive,54429586,16170150.0,gramicidina
+GINKGOLIDE A,CC1C(=O)OC2CC34C5CC(C(C)(C)C)C36C(OC(=O)C6O)OC4(C(=O)O5)C21O,1.09465,Inactive,54468974,115221.0,"9h-1,7a-(epoxymethano)-1h,6ah-cyclopenta[c]furo[2,3-b]furo[3',2':3,4]cyclopenta[1,2-d]furan-5,9,12(4h)-trione, 3-tert-butylhexahydro-4,7b-dihydroxy-8-methyl-"
+ZALTOPROFEN,CC(C(=O)O)c1ccc2c(c1)CC(=O)c1ccccc1S2,1.1049,Inactive,54618278,5720.0,zaltoprofen
+SELENOMETHIONINE,C[Se]CCC(N)C(=O)O,1.0549,Inactive,54643339,15103.0,selenomethionine
+DIMETHYLCAFFEIC ACID,COc1ccc(C=CC(=O)O)cc1OC,0.96805,Inactive,54677079,16848.0,caffeic acid dimethyl ether
+INDAPAMIDE,CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,1.00008,Inactive,54974577,3702.0,indapamide
+HARMALOL HYDROCHLORIDE DIHYDRATE,CC1=NCCc2c1[nH]c1cc(O)ccc21.Cl.O.O,1.00009,Inactive,55080907,135403649.0,harmalol hydrochloride dihydrate
+URAPIDIL HYDROCHLORIDE,COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1.Cl,0.93208,Inactive,55141838,167980.0,urapidil hydrochloride
+KYNURENINE,Nc1ccccc1C(=O)CC(N)C(=O)O,0.877725,Inactive,55173679,846.0,kynurenine
+RONNEL,COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl,0.0495885,Active,55244835,9298.0,ronnel
+FENCLONINE (+/-),Cl.NC(Cc1ccc(Cl)cc1)C(=O)O,0.98587,Inactive,55287451,39972.0,dl-p-chlorophenylalanine hydrochloride
+SULCONAZOLE NITRATE,Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O,0.985135,Inactive,55375726,65495.0,sulconazole nitrate
+PYRITHIONE ZINC,[O-][n+]1ccccc1S[Zn]Sc1cccc[n+]1[O-],0.0505685,Active,55714748,26041.0,pyrithione zinc
+TROXERUTIN,CC1OC(OCC2OC(Oc3c(-c4ccc(OCCO)c(OCCO)c4)oc4cc(OCCO)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O,1.04698,Inactive,56072019,5360237.0,trihydroxyethylrutin
+ANTIMYCIN A (A1 shown),CCCCCC1C(=O)OC(C)C(NC(=O)c2cccc(NC=O)c2O)C(=O)OC(C)C1OC(=O)CC(C)C,0.84859,Inactive,56190090,2204.0,"[3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-8-pentyl-1,5-dioxonan-7-yl] 3-methylbutanoate"
+"2',4'-DIHYDROXYCHALCONE",O=C(C=Cc1ccccc1)c1ccc(O)cc1O,0.916725,Inactive,56310019,344530.0,"1-(2,4-dihydroxyphenyl)-3-phenylprop-2-en-1-one"
+KETANSERIN,O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1,0.92755,Inactive,56362568,3822.0,ketanserin
+BUFLOMEDIL HYDROCHLORIDE,COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1.Cl,1.043,Inactive,56382827,37170.0,"4-pyrrolidin-1-ium-1-yl-1-(2,4,6-trimethoxyphenyl)butan-1-one;chloride"
+AZASERINE,[N-]=[N+]=CC(=O)OCC(N)C(=O)O,0.89322,Inactive,56455037,830.0,d-azaserine
+ISOSAFROLE,CC=Cc1ccc2c(c1)OCO2,0.882925,Inactive,56510495,8439.0,"5-propenyl-benzo-1,3-dioxole"
+AMODIAQUINE DIHYDROCHLORIDE,CCN(CC)Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O.Cl.Cl,0.88417,Inactive,56689407,5702008.0,isoquine dihydrochloride
+beta-AMYRIN BENZOATE,CC1(C)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)c6ccccc6)C(C)(C)C5CCC43C)C2C1,0.896395,Inactive,56750920,13019952.0,"(4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl) benzoate"
+DIPHENYLUREA,O=C(Nc1ccccc1)Nc1ccccc1,0.90431,Inactive,56806418,7595.0,carbanilide
+NORSTICTIC ACID,Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(C)c(O)c3c(c1O2)C(O)OC3=O,0.9478,Inactive,57059289,5379540.0,norstictic acid
+3alpha-ACETOXYDIHYDRODEOXYGEDUNIN,CC(=O)OC1CCC2(C)C(CC(OC(C)=O)C3(C)C4=CC(=O)OC(c5ccoc5)C4(C)CCC23)C1(C)C,1.019,Inactive,57139006,4544837.0,"[5-acetyloxy-1-(furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-8-yl] acetate"
+PHENYLMERCURIC ACETATE,CC(=O)O[Hg]c1ccccc1,0.0564305,Active,57193273,9905811.0,acetoxy phenylmercury
+"trans,trans-FARNESOL",CC(C)=CCCC(C)=CCCC(C)=CCO,0.916495,Inactive,57586398,3327.0,farnesol
+AMILORIDE HYDROCHLORIDE,Cl.N=C(N)NC(=O)c1nc(Cl)c(N)nc1N,1.024895,Inactive,57652144,16230.0,"pyrazinecarboxamide, 3,5-diamino-n-(aminoiminomethyl)-6-chloro-, monohydrochloride"
+AMINOHIPPURIC ACID,Nc1ccc(C(=O)NCC(=O)O)cc1,1.16035,Inactive,57741989,2148.0,p-aminohippuric acid
+ROTENONE,C=C(C)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3=O)O1,1.01535,Inactive,57801923,5102.0,5'beta-rotenone
+ARTEMOTIL,CCOC1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3,1.08765,Inactive,57935960,500080.0,"3,12-epoxy-12h-pyrano[4,3-j]-1,2-benzodioxepin, 10-ethoxydecahydro-3,6,9-trimethyl-"
+ARTESUNATE,CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3OC4(C)CCC1C32OO4,0.895105,Inactive,58050167,105031.0,"4-oxo-4-[(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)oxy]butanoic acid"
+FLUCYTOSINE,Nc1nc(=O)[nH]cc1F,0.935495,Inactive,58248513,3366.0,flucytosine
+"2',4'-DIHYDROXYCHALCONE 4'-GLUCOSIDE",O=C(C=Cc1ccccc1)c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1O,0.945235,Inactive,58288342,5239685.0,"1-[2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-phenylprop-2-en-1-one"
+LINEZOLID,CC(=O)NCC1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,0.700995,Inactive,58373987,3929.0,n-[[(5s)-3-[3-fluoro-4-(4-morpholinyl)phenyl]-2-oxo-5-oxazolidinyl]methyl]-acetamide
+AMPYZINE SULFATE,CN(C)c1cnccn1.O=S(=O)(O)O,1.02876,Inactive,58444885,23482.0,ampyzine sulfate
+4-METHOXYDALBERGIONE,C=CC(C1=CC(=O)C(OC)=CC1=O)c1ccccc1,1.0902,Inactive,58548800,99926.0,4-methoxydalbergione
+CHINIOFON,O=S(=O)([O-])c1cc(I)c(O)c2ncccc12.[Na+],0.579685,Inactive,58673161,23697127.0,sodium 8-hydroxy-7-iodoquinoline-5-sulphonate
+PIPERONYL BUTOXIDE,CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2,0.859345,Inactive,58679613,5794.0,piperonyl butoxide
+CLOMIPHENE CITRATE,CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.859985,Inactive,58751177,60974.0,clomifene citrate
+QUASSIN,COC1=CC(C)C2CC3OC(=O)CC4C(C)=C(OC)C(=O)C(C2(C)C1=O)C34C,1.0583,Inactive,58809494,4998.0,nigakilactone d
+NETILMICIN SULFATE,CCNC1CC(N)C(OC2OC(CN)=CCC2N)C(O)C1OC1OCC(C)(O)C(NC)C1O.O=S(=O)(O)O.O=S(=O)(O)O,1.10645,Inactive,58859057,,
+TROPISETRON HYDROCHLORIDE,CN1C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2.Cl,1.1271,Inactive,59119296,9818540.0,(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 1h-indole-3-carboxylic acid ester monohydrochloride
+PREGNENOLONE SUCCINATE,CC(=O)C1CCC2C3CC=C4CC(OC(=O)CCC(=O)O)CCC4(C)C3CCC12C,1.1409,Inactive,59336974,20728.0,"4-[(17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl)oxy]-4-oxobutanoic acid"
+SUCCINYLSULFATHIAZOLE,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,1.104,Inactive,59356694,5315.0,succinylsulfathiazole
+CHLOROQUINE DIPHOSPHATE,CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=P(O)(O)O.O=P(O)(O)O,1.13575,Inactive,59552918,64927.0,chloroquine phosphate
+MECHLORETHAMINE,CN(CCCl)CCCl,0.91288,Inactive,59571496,4033.0,mechlorethamine
+DURMILLONE,COc1cc2c(=O)c(-c3ccc4c(c3)OCO4)coc2c2c1OC(C)(C)C=C2,0.849005,Inactive,59719187,12309400.0,durmillone
+CIPROFLOXACIN,O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O,0.047841,Active,59856225,2764.0,ciprofloxacin
+OMEGA-3-ACID ESTERS (EPA shown),CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC,0.902335,Inactive,59895375,3298.0,"ethyl icosa-5,8,11,14,17-pentaenoate"
+DILTIAZEM HYDROCHLORIDE,COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1.Cl,1.1238,Inactive,60086843,214464.0,"5-(2-(dimethylamino)ethyl)-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]thiazepin-3-yl acetate hydrochloride"
+CHLORPYRIFOS,CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,1.0584,Inactive,60376332,2730.0,chlorpyrifos
+BUTAMBEN,CCCCOC(=O)c1ccc(N)cc1,1.00648,Inactive,60517684,2482.0,butamben
+NORGESTIMATE,C#CC1(OC(C)=O)CCC2C3CCC4=CC(=NO)CCC4C3CCC21CC,0.91553,Inactive,60595347,89386.0,"(13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl) acetate"
+CHLOROXYLENOL,Cc1cc(O)cc(C)c1Cl,0.46338,Inactive,60630685,2723.0,chloroxylenol
+NIALAMIDE,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,1.00784,Inactive,60648961,4472.0,nialamide
+PISCIDIC ACID,O=C(O)C(O)C(O)(Cc1ccc(O)cc1)C(=O)O,1.0721,Inactive,60770692,120693.0,"2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid"
+VERATRINE HYDROCHLORIDE,CC=C(C)C(=O)OC1CCC2(C)C3CCC4C5(O)CC(O)C6(O)C(CN7CC(C)CCC7C6(C)O)C5(O)CC42OC13O.Cl,1.07365,Inactive,60795997,44135000.0,"(1,10,11,12,14,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl) 2-methylbut-2-enoate;hydrochloride"
+RACTOPAMINE HYDROCHLORIDE,CC(CCc1ccc(O)cc1)NCC(O)c1ccc(O)cc1.Cl,1.0725,Inactive,60807654,14010333.0,ractopamine hydrochloride
+LINACLOTIDE (1 mg/ml),CC1NC(=O)C2CCCN2C(=O)C(CC(N)=O)NC(=O)C2CSSCC(N)C(=O)NC3CSSCC(NC1=O)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)O)CSSCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(=O)O)NC3=O)C(=O)N2,1.03007,Inactive,60824087,57458936.0,h-cys(1)-cys(2)-glu-tyr-cys(3)-cys(1)-asn-pro-ala-cys(2)-thr-gly-cys(3)-tyr-oh
+ADENINE,Nc1ncnc2[nH]cnc12,1.0449,Inactive,60826595,190.0,adenine
+CLOBETASOL PROPIONATE,CCC(=O)OC1(C(=O)CCl)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,1.0246,Inactive,60884809,2791.0,"[17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate"
+DI-O-DEMETHYLCURCUMIN,O=C(C=Cc1ccc(O)c(O)c1)C=C(O)C=Cc1ccc(O)c(O)c1,0.9843,Inactive,60914255,,
+SERATRODAST,CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O,1.1837,Inactive,60963567,2449.0,seratrodast
+NITROXOLINE,O=[N+]([O-])c1ccc(O)c2ncccc12,0.0541995,Active,61122767,19910.0,nitroxoline
+RIBOSTAMYCIN SULFATE,NCC1OC(OC2C(N)CC(N)C(O)C2OC2OC(CO)C(O)C2O)C(N)C(O)C1O.O=S(=O)(O)O,0.779595,Inactive,61137124,18469537.0,"5-amino-2-(aminomethyl)-6-[4,6-diamino-2-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol;sulfuric acid"
+SULFACETAMIDE,CC(=O)NS(=O)(=O)c1ccc(N)cc1,1.11615,Inactive,61225553,5320.0,sulfacetamide
+DICUMAROL,O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O,0.93918,Inactive,61468552,54676038.0,dicumarol
+DEFEROXAMINE MESYLATE,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN.CS(=O)(=O)O,0.94781,Inactive,61753075,62881.0,deferoxamine mesylate
+ACACETIN,COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1,1.1077,Inactive,61873189,5280442.0,acacetin
+ERGOCALCIFEROL,C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)C=CC(C)C(C)C,1.143,Inactive,62097008,3249.0,"3-{2-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-hexahydro-1h-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol"
+CAPECITABINE,CCCCCOC(=O)Nc1nc(=O)n(C2OC(C)C(O)C2O)cc1F,1.0994,Inactive,62148780,400633.0,1-(5-deoxypentofuranosyl)-5-fluoro-4-{[(pentyloxy)carbonyl]amino}pyrimidin-2(1h)-one
+DOXIFLURIDINE,CC1OC(n2cc(F)c(=O)[nH]c2=O)C(O)C1O,1.002395,Inactive,62344019,3159.0,"1-(5-deoxypentofuranosyl)-5-fluoropyrimidine-2,4(1h,3h)-dione"
+KANAMYCIN A SULFATE,NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O.O=S(=O)(O)O,0.935235,Inactive,62388643,32943.0,"kanamycin sulfate mixture of components a,b and c"
+TETRANDRINE,COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1C(C2)N(C)CC3,0.939705,Inactive,62446897,5422.0,isosinomenine a
+DIPTERYXIN,COc1ccc(-c2coc3c(O)c(O)c(OC)cc3c2=O)cc1,1.06835,Inactive,62469544,44257265.0,dipteryxin
+FLUOXETINE HYDROCHLORIDE,CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1.Cl,0.96263,Inactive,62520897,62857.0,fluoxetine hydrochloride
+AMITRIPTYLINE HYDROCHLORIDE,CN(C)CCC=C1c2ccccc2CCc2ccccc21.Cl,0.97636,Inactive,62554421,11065.0,amitriptyline hydrochloride
+ERDOSTEINE,O=C(O)CSCC(=O)NC1CCSC1=O,1.1264,Inactive,62598162,65632.0,erdosteine
+TODRALAZINE HYDROCHLORIDE,CCOC(=O)NNc1nncc2ccccc12.Cl,1.04584,Inactive,62617564,19604.0,todralazine hydrochloride
+CIANIDANOL [+-catechin],Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2,0.987035,Inactive,62847251,1203.0,"2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol"
+BITHIONOL,Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O,0.20171,Inactive,62875211,2406.0,bithionol
+PIPERIC ACID,O=C(O)C=CC=Cc1ccc2c(c1)OCO2,0.963055,Inactive,62912568,94305.0,"5-(1,3-benzodioxol-5-yl)-2,4-pentadienoic acid"
+MODALINE SULFATE,Cc1nccnc1N1CCCCC1.O=S(=O)(O)O,1.026915,Inactive,63117977,17859.0,modaline sulfate
+CORTEXOLONE,CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)CO,1.1381,Inactive,63142315,227112.0,"17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-3-one"
+PICROTOXININ,C=C(C)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C,0.95289,Inactive,63186816,4816.0,"1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione"
+TRIMETHADIONE,CN1C(=O)OC(C)(C)C1=O,0.91449,Inactive,63334115,5576.0,trimethadione
+SODIUM GLUCONATE,O=C([O-])C(O)C(O)C(O)C(O)CO.[Na+],0.888765,Inactive,63359444,517056.0,"gluconic acid, sodium salt"
+AMINOLEVULINIC ACID HYDROCHLORIDE,Cl.NCC(=O)CCC(=O)O,1.21835,Inactive,63581312,123608.0,aminolevulinic acid hydrochloride
+URACIL,O=c1cc[nH]c(=O)[nH]1,1.14785,Inactive,63611440,1174.0,uracil
+10-HYDROXYCAMPTOTHECIN,CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1,1.00212,Inactive,63717255,4330531.0,"4-ethyl-4,9-dihydroxy-1h-pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4h,12h)-dione"
+TRIMIPRAMINE MALEATE,CC(CN(C)C)CN1c2ccccc2CCc2ccccc21.O=C(O)C=CC(=O)O,1.005145,Inactive,63824604,114766.0,rhotrimine; sapilent; surmontil
+TULOBUTEROL HYDROCHLORIDE,CC(C)(C)NCC(O)c1ccccc1Cl.Cl,1.0622,Inactive,63874293,41991.0,tert-butyl-[2-(2-chlorophenyl)-2-hydroxyethyl]azanium;chloride
+FLUFENAMIC ACID,O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1,0.886755,Inactive,63874452,3371.0,flufenamic acid
+DIBUTYL SUBERATE,CCCCOC(=O)CCCCCCC(=O)OCCCC,0.918665,Inactive,63904758,85278.0,dibutyl suberate
+DACARBAZINE,CN(C)N=Nc1[nH]cnc1C(N)=O,0.387015,Inactive,63912587,2942.0,imidazole carboxamide
+ACETANILIDE,CC(=O)Nc1ccccc1,0.95042,Inactive,63994574,904.0,acetanilide
+DONEPEZIL HYDROCHLORIDE,COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl,0.0489455,Active,64078198,5741.0,donepezil hydrochloride
+DESONIDE,CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1,1.05435,Inactive,64143836,578798.0,tridesilon
+VINCAMINE,CCC12CCCN3CCc4c(n(c5ccccc45)C(O)(C(=O)OC)C1)C32,1.13565,Inactive,64200153,5668.0,vinca
+DICTAMNINE,COc1c2ccccc2nc2occc12,0.69733,Inactive,64292186,68085.0,dictamnine
+VALACYCLOVIR HYDROCHLORIDE,CC(C)C(N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21.Cl,0.942075,Inactive,64355395,135616190.0,2-[(2-azanyl-6-oxidanylidene-3h-purin-9-yl)methoxy]ethyl 2-azanyl-3-methyl-butanoate hydrochloride
+DECOQUINATE [5mM],CCCCCCCCCCOc1cc2c(O)c(C(=O)OCC)cnc2cc1OCC,0.91247,Inactive,64382489,29112.0,decoquinate
+RHODOCLADONIC ACID,COC1=C(O)C(=O)c2c(cc3oc(C(C)=O)c(O)c3c2O)C1=O,1.06615,Inactive,64510067,135403806.0,rhodocladonic acid
+GLUCOSAMINE HYDROCHLORIDE,Cl.NC1C(O)OC(CO)C(O)C1O,1.1926,Inactive,64559427,2830832.0,d-(+)-galactosamine hydrochloride
+FENBENDAZOLE,COC(=O)Nc1nc2ccc(Sc3ccccc3)cc2[nH]1,0.87932,Inactive,64797667,3334.0,fenbendazole
+CELLOBIOSE (D[+]),OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,1.04227,Inactive,64952332,294.0,d-cellobiose
+TRIFLUOPERAZINE HYDROCHLORIDE,CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.Cl.Cl,1.01681,Inactive,64998407,66064.0,trifluoperazine hydrochloride
+NEOSTIGMINE BROMIDE,CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.[Br-],1.1915,Inactive,65057028,8246.0,neostigmine bromide
+ISOROTENONE,COc1cc2c(cc1OC)C1C(=O)c3ccc4oc(C(C)C)cc4c3OC1CO2,0.794655,Inactive,65172071,3503071.0,"(1)benzopyrano(3,4-b)furo(2,3-h)(1)benzopyran-6(6ah)-one, 12,12a-dihydro-2-isopropyl-8,9-dimethoxy-, (+)-"
+TEPOXALIN,COc1ccc(-n2nc(CCC(=O)N(C)O)cc2-c2ccc(Cl)cc2)cc1,0.86075,Inactive,65314068,59757.0,tepoxalin
+ROFLUMILAST,O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1,1.0867,Inactive,65394540,449193.0,roflumilast
+ATROPINE OXIDE,C[N+]1([O-])C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,0.950665,Inactive,65401222,20710.0,genatropin
+CAPTAMINE,CN(C)CCS,0.895535,Inactive,65404722,25799.0,captamine
+CYCLANDELATE,CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)C1,1.08705,Inactive,65479627,2893.0,cyclandelate
+beta-NAPHTHOL,Oc1ccc2ccccc2c1,0.764145,Inactive,65489491,8663.0,2-naphthol
+CEFTRIAXONE SODIUM TRIHYDRATE,CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CSC12)c1csc(N)n1.O.O.O.[Na+].[Na+],0.0493745,Active,65925565,,
+AMLODIPINE BESYLATE,CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.O=S(=O)(O)c1ccccc1,0.92938,Inactive,65946147,60496.0,amlodipine besylate
+HELENINE,C=C1C(=O)OC2CC3(C)CCCC(C)C3=CC12,1.0655,Inactive,66065996,327378.0,bohlmann k2631
+TERBINAFINE HYDROCHLORIDE,CN(CC=CC#CC(C)(C)C)Cc1cccc2ccccc12.Cl,0.98515,Inactive,66145185,64146.0,tdt 067 hydrochloride
+THIORIDAZINE HYDROCHLORIDE,CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2.Cl,1.00291,Inactive,66403252,66062.0,thioridazine hydrochloride
+"2',5'-DIHYDROXY-4-METHOXYCHALCONE",COc1ccc(C=CC(=O)c2cc(O)ccc2O)cc1,0.897105,Inactive,66475999,240469.0,cid 240469
+AZITHROMYCIN,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)CN(C)C(C)C(O)C1(C)O,0.0435055,Active,66612692,2269.0,"2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-11-{[3,4,6-trideoxy-3-(dimethylamino)hexopyranosyl]oxy}-1-oxa-6-azacyclopentadecan-13-yl 2,6-dideoxy-3-c-methyl-3-o-methylhexopyranoside"
+ZOMEPIRAC SODIUM,Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1,1.09645,Inactive,66942309,5733.0,zomepirac
+ACTARIT,CC(=O)Nc1ccc(CC(=O)O)cc1,1.1656,Inactive,67036774,2018.0,actarit
+DICYCLOHEXYLUREA,O=C(NC1CCCCC1)NC1CCCCC1,1.00914,Inactive,67551391,4277.0,"1,3-dicyclohexylurea"
+DEFERIPRONE,Cc1c(O)c(=O)ccn1C,0.98516,Inactive,67614997,2972.0,deferiprone
+GLUCITOL-4-GLUCOPYANOSIDE,OCC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO,0.990665,Inactive,67645337,3871.0,d-lactitol (monohydrate)
+SULFATHIAZOLE,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,1.04755,Inactive,67677119,5340.0,sulfathiazole
+BENZOYL PEROXIDE,O=C(OOC(=O)c1ccccc1)c1ccccc1,0.93822,Inactive,67677248,7187.0,benzoyl peroxide
+YOHIMBIC ACID HYDRATE,O.O=C(O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21,0.889305,Inactive,67730660,53399085.0,"18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid;hydrate"
+SANGUINARIUM CHLORIDE,C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3.[Cl-],0.639055,Inactive,67742109,68635.0,sanguinarium chloride
+DOXAZOSIN MESYLATE,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC.CS(=O)(=O)O,1.04635,Inactive,67919594,62978.0,doxazosin mesylate
+FLUTICASONE PROPIONATE,CCC(=O)OC1(C(=O)SCF)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,0.97106,Inactive,68091907,3399.0,"6,9-difluoro-17-{[(fluoromethyl)sulfanyl]carbonyl}-11-hydroxy-16-methyl-3-oxoandrosta-1,4-dien-17-yl propanoate"
+S-ISOCORYDINE (+),COc1ccc2c(c1O)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3,1.09215,Inactive,68122861,48704.0,artabotrine
+CLIMBAZOLE,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1,1.0436,Inactive,68186255,37907.0,climbazole
+LEUCODIN,CC1=CC(=O)C2=C(C)CCC3C(C)C(=O)OC3C12,0.75751,Inactive,68422175,291264.0,achillin
+CLOSANTEL,Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O,0.64365,Inactive,68502508,42574.0,closantel
+PHENSUCCIMIDE,CN1C(=O)CC(c2ccccc2)C1=O,1.04723,Inactive,68641301,6839.0,phensuximide
+DIDANOSINE,O=c1[nH]cnc2c1ncn2C1CCC(CO)O1,0.609115,Inactive,68645750,135422442.0,9-[5-(hydroxymethyl)oxolan-2-yl]-9h-purin-6-ol
+PREDNISOLONE ACETATE,CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C,1.01765,Inactive,68650762,4895.0,"11,17-dihydroxy-3,20-dioxopregna-1,4-dien-21-yl acetate"
+MESALAMINE,Nc1ccc(O)c(C(=O)O)c1,1.014635,Inactive,68659112,4075.0,mesalamine
+TANNIC ACID,O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1,0.646525,Inactive,68677718,16129878.0,"1,2,3,4,6-pentakis[3,4-dihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]benzoate]beta-d-glucopyranose"
+BENOXINATE HYDROCHLORIDE,CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N.Cl,0.9547,Inactive,68777855,22304.0,4-amino-3-butoxybenzoic acid 2-(diethylamino)ethyl ester hydrochloride
+TOLMETIN SODIUM,Cc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1.[Na+],1.0714,Inactive,68795074,23665411.0,tolmetin sodium
+ACEBUTOLOL HYDROCHLORIDE,CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1.Cl,1.0744,Inactive,68839502,36816.0,[3-[2-acetyl-4-(butanoylamino)phenoxy]-2-hydroxypropyl]-propan-2-ylazanium;chloride
+SULFAMETHOXAZOLE,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1,0.972465,Inactive,68873314,5329.0,sulfamethoxazole
+LOPERAMIDE HYDROCHLORIDE,CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1.Cl,1.00925,Inactive,68898685,71420.0,loperamide hydrochloride
+BISACODYL,CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,1.0804,Inactive,68917286,2391.0,bisacodyl
+FUSIDIC ACID,CC(=O)OC1CC2(C)C(CC(O)C3C4(C)CCC(O)C(C)C4CCC32C)C1=C(CCC=C(C)C)C(=O)O,1.1217,Inactive,68955871,3443.0,"2-[2-(acetyloxy)-7,10-dihydroxy-3a,3b,6,9a-tetramethyl-dodecahydro-2h-cyclopenta[a]phenanthren-1-ylidene]-6-methylhept-5-enoic acid"
+NILVADIPINE,COC(=O)C1=C(C#N)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,1.041115,Inactive,69119183,4494.0,nilvadipine
+HUPERZINE A,CC=C1C2C=C(C)CC1(N)c1ccc(=O)[nH]c1C2,0.948555,Inactive,69191848,1253.0,(+/-)-huperzine a
+RUTILANTINONE,CCC1(O)CC(O)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)C1C(=O)OC,1.053355,Inactive,69533290,271301.0,eta-pyrromycinon
+LORNOXICAM,CN1C(C(=O)Nc2ccccn2)=C(O)c2sc(Cl)cc2S1(=O)=O,0.981775,Inactive,69845013,54690031.0,lornoxicam
+SINENSETIN,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1OC,0.9298,Inactive,69886937,145659.0,sinensetin
+MEBEVERINE HYDROCHLORIDE,CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)Cc1ccc(OC)cc1.Cl,0.9499,Inactive,69978548,17683.0,mebeverine hydrochloride
+BIFONAZOLE,c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1,0.952555,Inactive,70005085,2378.0,bifonazole
+FLORFENICOL,CS(=O)(=O)c1ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc1,0.046256,Active,70019855,5201447.0,"2,2-dichloro-n-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide"
+UNDECYLENIC ACID,C=CCCCCCCCCC(=O)O,0.953645,Inactive,70118206,5634.0,undecylenic acid
+BETAINE HYDROCHLORIDE,C[N+](C)(C)CC(=O)[O-].Cl,0.997045,Inactive,70120213,11545.0,betaine hydrochloride
+KOPARIN,COc1ccc(-c2coc3cc(O)ccc3c2=O)c(O)c1O,1.11005,Inactive,70158532,5318834.0,koparin
+PHYSOSTIGMINE SULFATE,CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C.O=S(=O)(O)O,0.83938,Inactive,70785955,23365597.0,"(3,4,8b-trimethyl-2,3a-dihydro-1h-pyrrolo[2,3-b]indol-7-yl) n-methylcarbamate;sulfuric acid"
+ENILCONAZOLE SULFATE,C=CCOC(Cn1ccnc1)c1ccc(Cl)cc1Cl.O=S(=O)(O)O,0.79686,Inactive,71045503,173636.0,imazalil sulfate
+ROPINIROLE HYDROCHLORIDE,CCCN(CCC)CCc1cccc2c1CC(=O)N2.Cl,1.1854,Inactive,71316659,68727.0,ropinirole hydrochloride
+TROSPIUM CHLORIDE,O=C(OC1CC2CCC(C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1.[Cl-],1.02013,Inactive,71335410,107979.0,"8-benziloyloxy-6,10-ethano-5-azoniaspiro(4.5)decane chloride"
+TREHALOSE DIHYDRATE,O.O.OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,1.1224,Inactive,71471940,16760683.0,d(+)-trehalose dihydrate
+PROTOPORPHYRINOGEN IX,C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)c(CCC(=O)O)c4C)c(C)c3C=C,2.62745,Inactive,71617182,145722103.0,"3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid"
+BRETYLIUM TOSYLATE,CC[N+](C)(C)Cc1ccc(Br)cc1.Cc1ccc(S(=O)(=O)[O-])cc1,1.01665,Inactive,71643669,5702182.0,ac1nwatq
+DELAPRIL HYDROCHLORIDE,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1.Cl,1.03135,Inactive,71648095,21585224.0,delapril hcl;cv-3317;cv 3317;cv3317
+AGOMELATINE,COc1ccc2cccc(CCNC(C)=O)c2c1,1.0769,Inactive,71757762,82148.0,agomelatine
+ACETAMINOSALOL,CC(=O)Nc1ccc(OC(=O)c2ccccc2O)cc1,0.99496,Inactive,71872805,1984.0,acetaminosalol
+DIMETHOATE,CNC(=O)CSP(=S)(OC)OC,1.07185,Inactive,71939544,3082.0,dimethoate
+L-DEOXYALLIIN,C=CCSCC(N)C(=O)O,1.0334,Inactive,72319341,98280.0,s-allyl-l-cysteine
+ANDROGRAPHOLIDE,C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC=C1C(=O)OCC1O,0.96324,Inactive,72509779,343585.0,"4-hydroxy-3-[2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-decalin-1-yl]ethylidene]tetrahydrofuran-2-one"
+ACEPROMAZINE MALEATE,CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2.O=C(O)C=CC(=O)O,0.983055,Inactive,72535110,19189.0,1-(10-(3-(dimethylamino)propyl)-10h-phenothiazin-2-yl)ethanone maleate
+PIPOBROMAN,O=C(CCBr)N1CCN(C(=O)CCBr)CC1,0.98147,Inactive,72539403,4842.0,pipobroman
+CEFSULODIN SODIUM,NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)C(NC(=O)C(c4ccccc4)S(=O)(=O)[O-])C3SC2)cc1.[Na+],1.08095,Inactive,72570101,5702183.0,sodium;3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-phenyl-2-sulfonatoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
+CHLOROGUANIDE HYDROCHLORIDE,CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1.Cl,0.96518,Inactive,72593162,12498.0,(1e)-1-[amino-(4-chloroanilino)methylidene]-2-propan-2-ylguanidine;hydrochloride
+QUINACRINE HYDROCHLORIDE,CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12.Cl.Cl,1.1771,Inactive,72634172,6239.0,quinacrine hydrochloride
+PARTHENOLIDE,C=C1C(=O)OC2C1CCC(C)=CCCC1(C)OC21,0.976425,Inactive,72653488,4692.0,"4,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one"
+DACTINOMYCIN,Cc1c2oc3c(C)ccc(C(=O)OC(C)C4NC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C5CCCN5C(=O)C(C(C)C)NC4=O)c3nc-2c(C(=O)OC(C)C2NC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C3CCCN3C(=O)C(C(C)C)NC2=O)c(N)c1=O,0.75794,Inactive,72766875,45006140.0,"2-amino-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboxylic acid bis[1-[10,13-dimethyl-2,5,8,11,14-pentaoxo-3,9-di(propan-2-yl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]ethyl] ester"
+SUPLATAST TOSYLATE,CCOCC(O)COc1ccc(NC(=O)CC[S+](C)C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1,1.087,Inactive,72851091,71773.0,suplatast tosilate
+"5,7,4'-TRIMETHOXYFLAVONE",COc1ccc(-c2cc(=O)c3c(OC)cc(OC)cc3o2)cc1,1.08185,Inactive,73061467,79730.0,apigenin trimethyl ether
+DESOXYMETASONE,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1C(=O)CO,1.08435,Inactive,73234208,3000.0,topisolon
+GLIPIZIDE,Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1,1.15155,Inactive,73251822,3478.0,glipizide
+GRAYANOTOXIN I,CC(=O)OC1C2CCC3C(C)(O)C4CC(O)C(C)(C)C4(O)C(O)CC13CC2(C)O,1.1376,Inactive,73394317,231125.0,rhodotoxine
+(-)E-CARYOPHYLLENE hydrate,C=C1CCC=C(C)CCC2C1CC2(C)C.O,1.05975,Inactive,73406894,,
+TENATOPRAZOLE,COc1ccc2[nH]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2n1,1.10795,Inactive,73422530,636411.0,tenatoprazole
+CLORGILINE HYDROCHLORIDE,C#CCN(C)CCCOc1ccc(Cl)cc1Cl.Cl,0.97023,Inactive,73478996,28767.0,clorgyline hydrochloride
+LENALIDOMIDE,Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,1.1273,Inactive,73504798,216326.0,lenalidomide
+ 4-METHOXY-4'-HYDROXY-DALBERGIONE,C=CC(C1=CC(=O)C(OC)=CC1=O)c1ccc(O)cc1,1.05785,Inactive,73605986,3950721.0,"dalbergione, 4-methoxy-4'-hydroxy-"
+TERFENADINE,CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,0.888275,Inactive,73725653,5405.0,terfenadine
+HYDROCORTISONE HEMISUCCINATE,CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)O,0.96093,Inactive,73776199,3643.0,"4-[(11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl)oxy]-4-oxobutanoic acid"
+HYDROQUINIDINE,CCC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12,1.09625,Inactive,73835094,3649.0,"10,11-dihydroquinidine"
+BUTOPYRONOXYL,CCCCOC(=O)C1=CC(=O)CC(C)(C)O1,0.97945,Inactive,73839634,10760.0,butopyronoxyl
+AMINOPHYLLINE,Cn1c(=O)c2[nH]cnc2n(C)c1=O.NCCN,1.01153,Inactive,74017243,441189.0,euphylline
+TILETAMINE HYDROCHLORIDE,CCNC1(c2cccs2)CCCCC1=O.Cl,1.03175,Inactive,74252291,26534.0,tiletamine hydrochloride
+OXYMETAZOLINE HYDROCHLORIDE,Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1.Cl,1.09405,Inactive,74273188,66259.0,oxymetazoline hydrochloride
+FROVATRIPTAN SUCCINATE,CNC1CCC2Nc3ccc(C(N)=O)cc3C2C1.O=C(O)CCC(=O)O,1.017015,Inactive,74342730,,
+EDITOL,CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O,0.93835,Inactive,74420886,7615.0,edetol
+"TOTAROL-19-CARBOXYLIC ACID, METHYL ESTER",COC(=O)C1(C)CCCC2(C)c3ccc(O)c(C(C)C)c3CCC12,0.95083,Inactive,74439534,4377591.0,"methyl 7-hydroxy-1,4a-dimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate"
+MEPARFYLON,C#CC(C)(O)CC,1.0534,Inactive,74531700,6494.0,3-methyl-1-pentyn-3-ol
+NAFTOPIDIL,COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,0.799835,Inactive,74544990,4418.0,naftopidil
+ISAXONINE,CC(C)Nc1ncccn1,0.953395,Inactive,74758123,71169.0,isaxonine
+ARGININE HYDROCHLORIDE,Cl.N=C(N)NCCCC(N)C(=O)O,0.867375,Inactive,74796649,85880.0,dl-arginine hydrochloride
+CARISOPRODOL,CCCC(C)(COC(N)=O)COC(=O)NC(C)C,1.0429,Inactive,75013151,2576.0,carisoprodol
+COUMARIN,O=c1ccc2ccccc2o1,1.08715,Inactive,75153886,323.0,coumarin
+HYDROXYTOLUIC ACID,Cc1cccc(C(=O)O)c1O,1.02995,Inactive,75320583,6738.0,hydroxytoluic acid
+RAMIPRIL,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCC21,1.0312,Inactive,75328834,5038.0,quark
+TUBOCURARINE CHLORIDE PENTAHYDRATE,COc1cc2c3cc1Oc1cc(ccc1O)CC1c4c(cc(OC)c(O)c4Oc4ccc(cc4)CC3N(C)CC2)CC[N+]1(C)C.Cl.O.O.O.O.O.[Cl-],0.99537,Inactive,75335952,78168870.0,tubocurarine hydrochloride pentahydrate
+DEACETOXY-7-OXOGEDUNIN,CC1(C)C(=O)C=CC2(C)C1CC(=O)C1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC321,1.11245,Inactive,75508115,1886.0,7-deacetyl-7-oxogedunin
+CINCHONIDINE,C=CC1CN2CCC1CC2C(O)c1ccnc2ccccc12,0.951225,Inactive,75610227,2757.0,alpha-quinidine
+GLUCONOLACTONE,O=C1OC(CO)C(O)C(O)C1O,1.07285,Inactive,75734184,736.0,"d-gluconic acid, delta-lactone"
+MOXIFLOXACIN HYDROCHLORIDE,COc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.Cl,0.045905,Active,75771018,441377.0,"7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoranyl-8-methoxy-4-oxidanylidene-quinoline-3-carboxylic acid hydrochloride"
+ALTRETAMINE,CN(C)c1nc(N(C)C)nc(N(C)C)n1,1.15085,Inactive,75876149,2123.0,altretamine
+BUTACAINE SULFATE,CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1.O=S(=O)(O)O,0.985875,Inactive,75997482,345939.0,butacaine hemisulphate
+HISTAMINE DIHYDROCHLORIDE,Cl.Cl.NCCc1c[nH]cn1,1.19065,Inactive,76036299,5818.0,histamine dihydrochloride
+GEMCITABINE HYDROCHLORIDE,Cl.Nc1ccn(C2OC(CO)C(O)C2(F)F)c(=O)n1,1.09405,Inactive,76222529,356653.0,"4-amino-1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)-2-oxolanyl]-2-pyrimidinone hydrochloride"
+TROXIPIDE,COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC,1.08095,Inactive,76457614,5597.0,troxipide
+SOLIFENACIN SUCCINATE,O=C(O)CCC(=O)O.O=C(OC1CN2CCC1CC2)N1CCc2ccccc2C1c1ccccc1,1.01505,Inactive,76625652,23154427.0,solifenacin ep impurity f succinate
+SISOMICIN SULFATE,CNC1C(O)C(OC2C(N)CC(N)C(OC3OC(CN)=CCC3N)C2O)OCC1(C)O.O=S(=O)(O)O,1.1784,Inactive,76833490,5458403.0,sisomicin; sulfuric acid
+CLOMIPRAMINE HYDROCHLORIDE,CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21.Cl,0.87512,Inactive,76885418,68539.0,clomipramine hydrochloride
+ESTRONE,CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O,1.11195,Inactive,77086081,698.0,menformon a
+CLOFIBRIC ACID,CC(C)(Oc1ccc(Cl)cc1)C(=O)O,0.99282,Inactive,77171639,2797.0,clofibric acid
+BROXYQUINOLINE,Oc1c(Br)cc(Br)c2cccnc12,0.37936,Inactive,77536611,2453.0,broxyquinoline
+ENTACAPONE,CCN(CC)C(=O)C(C#N)=Cc1cc(O)c(O)c([N+](=O)[O-])c1,1.10365,Inactive,77687447,4659568.0,"2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-n,n-diethylprop-2-enamide"
+JASMONE,CCC=CCC1=C(C)CCC1=O,0.878335,Inactive,77763700,10261.0,"2-cyclopenten-1-one, 3-methyl-2-(2z)-2-pentenyl-"
+EUPHOL,CC(C)=CCCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3,0.91795,Inactive,77947939,856.0,"lanosta-8,24-dien-3-ol"
+BERBAMINE HYDROCHLORIDE,COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1C(Cc1cccc(c1)Oc1ccc(c(O)c1)CC3N(C)CC2)N(C)CC4.Cl.Cl,1.03435,Inactive,77983255,16757769.0,"20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3,5,8,10,12(34),18,20,22(33),24,26,31,35-dodecaen-4-ol;dihydrochloride"
+JUAREZIC ACID,O=C(O)C=CC=Cc1ccccc1,0.894475,Inactive,78532215,73777.0,cinnamylidene acetic acid
+DEOXYKHIVORIN,CC(=O)OC1CC(OC(C)=O)C2(C)C(CC(OC(C)=O)C3(C)C4=CC(=O)OC(c5ccoc5)C4(C)CCC32)C1(C)C,0.99213,Inactive,78643375,3388541.0,"[8,10-diacetyloxy-1-(furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-5-yl] acetate"
+"5alpha-ANDROSTAN-3,17-DIONE",CC12CCC3C(CCC4CC(=O)CCC43C)C1CCC2=O,0.86197,Inactive,78651257,443.0,"androstane-3,17-dione, (5alpha)-"
+PROBUCOL,CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,1.07575,Inactive,78817957,4912.0,probucol
+PROFLAVINE HEMISULFATE,Nc1ccc2cc3ccc(N)cc3nc2c1.O=S(=O)(O)O,0.476895,Inactive,79040337,11111.0,proflavine sulfate
+CARBADOX,COC(=O)NN=Cc1c[n+]([O-])c2ccccc2[n+]1[O-],0.57424,Inactive,79278148,135403805.0,carbadox
+PRAVASTATIN SODIUM,CCC(C)C(=O)OC1CC(O)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)[O-])C21.[Na+],0.89343,Inactive,79392509,4115027.0,"6-epi pravastatin, sodium salt"
+ETHOPROPAZINE HYDROCHLORIDE,CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21.Cl,0.804295,Inactive,79399535,122824.0,ethopropazine hydrochloride
+PEMIROLAST POTASSIUM,Cc1cccn2c(=O)c(-c3nnn[n-]3)cnc12.[K+],1.04885,Inactive,79496080,443866.0,pemirolast potassium
+IMIDACLOPRID,O=[N+]([O-])NC1=NCCN1Cc1ccc(Cl)nc1,1.2167,Inactive,79773026,86418.0,"n-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide"
+INAMRINONE,Nc1cc(-c2ccncc2)c[nH]c1=O,1.002,Inactive,79852283,3698.0,amrinone
+4-HYDROXYCHALCONE,O=C(C=Cc1ccc(O)cc1)c1ccccc1,0.93108,Inactive,79904295,89340.0,3-(4-hydroxy-phenyl)-1-phenyl-prop-2-en-1-one
+SUVOREXANT,Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CCC2C)c1,0.99186,Inactive,79988380,57505028.0,"(4-(5-chlorobenzo[d]oxazol-2-yl)-7-methyl-1,4-diazepan-1-yl)(5-methyl-2-(2h-1,2,3-triazol-2-yl)phenyl)methanone"
+HYDROXYPROGESTERONE,CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C,1.0332,Inactive,80112786,521928.0,"17alpha-hydroxypregn-4-ene-3,20-dione"
+OLMESARTAN,CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,1.0798,Inactive,80170804,158781.0,olmesartan
+ONDANSETRON HYDROCHLORIDE,Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O.Cl,0.97962,Inactive,80530534,68647.0,ondansetron hydrochloride
+ETHISTERONE,C#CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C,1.0627,Inactive,80572981,3288.0,17-hydroxypregn-4-en-20-yn-3-one
+MELENGESTROL ACETATE,C=C1CC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC2(C)C1(OC(C)=O)C(C)=O,1.06436,Inactive,80752299,18020.0,"pregna-4,6-diene-3,20-dione, 17-hydroxy-6-methyl-16-methylene-, acetate"
+PHYSCION,COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O,0.981775,Inactive,80763952,10639.0,physcione
+MIFEPRISTONE,CC#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(N(C)C)cc3)CC21C,0.934205,Inactive,80804693,4196.0,"11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one"
+XYLOMETAZOLINE HYDROCHLORIDE,Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1.Cl,1.03525,Inactive,80897472,14634.0,"2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4,5-dihydro-1h-imidazol-1-ium;chloride"
+CIMETIDINE,CNC(=NC#N)NCCSCc1nc[nH]c1C,1.07765,Inactive,80946631,2756.0,cimetidine
+HIERACIN,O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12,0.994085,Inactive,81156597,5281701.0,tricetin
+GALLIC ACID,O=C(O)c1cc(O)c(O)c(O)c1,1.1179,Inactive,81261438,370.0,gallic acid
+ESTRAMUSTINE,CC12CCC3c4ccc(OC(=O)N(CCCl)CCCl)cc4CCC3C1CCC2O,0.99211,Inactive,81266871,18140.0,"(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) n,n-bis(2-chloroethyl)carbamate"
+CHENODIOL,CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,0.97604,Inactive,81280806,5645.0,"(4r)-4-[(3s,5s,7s,8s,9s,10r,13r,14s,17r)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoic acid"
+PHENETHYLAMINE HYDROCHLORIDE,Cl.NCCc1ccccc1,0.983315,Inactive,81519526,9075.0,phenethylamine hydrochloride
+BUPIVACAINE HYDROCHLORIDE,CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C.Cl,1.0944,Inactive,81566695,64737.0,bupivacaine hydrochloride
+DOPAMINE HYDROCHLORIDE,Cl.NCCc1ccc(O)c(O)c1,1.01905,Inactive,81569319,65340.0,dopamine hydrochloride
+ROSIGLITAZONE MALEATE,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1.O=C(O)C=CC(=O)O,0.921075,Inactive,81740774,77998.0,"5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)methyl]-1,3-thiazolidine-2,4-dione; but-2-enedioic acid"
+TRANDOLAPRIL,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21,1.04632,Inactive,82108290,5525.0,"1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid"
+NEFAZODONE HYDROCHLORIDE,CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1,1.19725,Inactive,82197242,4449.0,nefazodone
+SYRINGOL,COc1cccc(OC)c1O,1.076,Inactive,82461671,7041.0,"2,6-dimethoxyphenol"
+GENTAMICIN SULFATE,CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1.O=S(=O)(O)O,0.78634,Inactive,82472383,44134730.0,garamycin solution
+VERAPAMIL HYDROCHLORIDE,COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC.Cl,1.0426,Inactive,82492003,62969.0,verapamil hydrochloride
+ACADESINE,NC(=O)c1ncn(C2OC(CO)C(O)C2O)c1N,1.03875,Inactive,82627738,266934.0,"5-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide"
+PARACHLOROPHENOL,Oc1ccc(Cl)cc1,1.00285,Inactive,82698521,4684.0,4-chlorophenol
+COLCHICINE,COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2,1.008575,Inactive,82748312,2833.0,"n-(1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl)acetamide"
+PROCHLORPERAZINE EDISYLATE,CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.O=S(=O)(O)CCS(=O)(=O)O,0.844185,Inactive,82780550,91499.0,prochlorperazine edisylate
+BENDROFLUMETHIAZIDE,NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O,1.20955,Inactive,82801041,2315.0,bendroflumethiazide
+SODIUM SALICYLATE,O=C([O-])c1ccccc1O.[Na+],1.0648,Inactive,82839096,16760658.0,sodium salicylate
+ESTRADIOL CYPIONATE,CC12CCC3c4ccc(O)cc4CCC3C1CCC2OC(=O)CCC1CCCC1,1.178,Inactive,82930607,3263.0,"estra-1,3,5(10)-triene-3,17-diol (17beta)-, 17-cyclopentanepropanoate"
+MUNDULONE,COc1c(-c2coc3cc4c(cc3c2=O)CC(O)C(C)(C)O4)ccc2c1C=CC(C)(C)O2,0.8212,Inactive,82978149,4587968.0,mundulone
+HEMATEIN,O=C1C=C2CC3(O)COc4c(ccc(O)c4O)C3=C2C=C1O,1.10255,Inactive,83001779,,
+TACRINE HYDROCHLORIDE,Cl.Nc1c2c(nc3ccccc13)CCCC2,0.910695,Inactive,83013774,2723754.0,tacrine hydrochloride
+SAXAGLIPTIN,N#CC1CC2CC2N1C(=O)C(N)C12CC3CC(CC(O)(C3)C1)C2,1.0626,Inactive,83199185,58391580.0,"2-azabicyclo[3.1.0]hexane-3-carbonitrile, 2-[(2r)-2-amino-2-(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)acetyl]-, (1s,3s,5s)-"
+ATRACURIUM BESYLATE,COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1,0.995235,Inactive,83247773,47320.0,atracurium besylate
+CEDRELONE,CC1(C)C(=O)C=CC2(C)C1=C(O)C(=O)C1(C)C2CCC2(C)C(c3ccoc3)CC3OC321,1.07395,Inactive,83256684,5136005.0,"6-(furan-3-yl)-17-hydroxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-diene-14,18-dione"
+PREDNISOLONE SODIUM PHOSPHATE,CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+],1.07455,Inactive,83302401,31311.0,"pregna-1,4-diene-3,20-dione, 11,17-dihydroxy-21-(phosphonooxy)-, disodium salt, (11beta)-"
+BENZOYLPAS,O=C(Nc1ccc(C(=O)O)c(O)c1)c1ccccc1,1.00892,Inactive,83331957,10718.0,benzoylpas
+CHLORAMPHENICOL SODIUM SUCCINATE,O=C([O-])CCC(=O)OCC(NC(=O)C(Cl)Cl)C(O)c1ccc([N+](=O)[O-])cc1.[Na+],0.051658,Active,83467402,13794.0,sodium 4-[2-[(dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propoxy]-4-oxobutanoate
+BARBITAL,CCC1(CC)C(=O)NC(=O)NC1=O,0.887475,Inactive,83611884,2294.0,barbital
+HYDROCORTISONE ACETATE,CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C,1.007815,Inactive,83611998,3641.0,"11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl acetate"
+HARMALOL,CC1=NCCC2c3ccc(O)cc3NC12,1.0672,Inactive,83882679,73440808.0,"1-methyl-4,4a,9,9a-tetrahydro-3h-pyrido[3,4-b]indol-7-ol"
+PENICILLIN G POTASSIUM,CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)[O-].[K+],0.576135,Inactive,83888275,517573.0,"penicillin g, potassium salt"
+RESORCINOL MONOACETATE,CC(=O)Oc1cccc(O)c1,1.0273,Inactive,83889405,5055.0,resorcinol monoacetate
+DIPICOLINIC ACID,O=C(O)c1cccc(C(=O)O)n1,0.89073,Inactive,83968990,10367.0,dipicolinic acid
+FLUMETHAZONE PIVALATE,CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COC(=O)C(C)(C)C,1.1331,Inactive,84030493,3376.0,"6,9-difluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl 2,2-dimethylpropanoate"
+QUETIAPINE FUMARATE,O=C(O)C=CC(=O)O.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1,0.300125,Inactive,84032448,66587050.0,butenedioic acid; quetiapine
+SULISOBENZONE,COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O,1.0632,Inactive,84186952,19988.0,sulisobenzone
+GABAPENTIN,NCC1(CC(=O)O)CCCCC1,0.871945,Inactive,84234915,3446.0,gabapentin
+IDEBENONE,COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O,1.048025,Inactive,84309377,3686.0,idebenone
+TRIGONELLINE,C[n+]1cccc(C(=O)[O-])c1,0.93377,Inactive,84360097,5570.0,trigonelline
+MEROGEDUNIN,CC1=C2C(O)C(=O)OC3CC4C(C)(C)C(=O)C=CC4(C)C(CC1)C23C,1.0127,Inactive,84366708,586273.0,merogedunol
+CYACETACIDE,N#CCC(=O)NN,1.07775,Inactive,84473052,8820.0,cyacetacide
+AMLEXANOX,CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1,0.90321,Inactive,84485234,2161.0,amlexanox
+NIFEDIPINE,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-],0.912425,Inactive,84512392,4485.0,nifedipine
+FUROSEMIDE,NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl,1.1178,Inactive,84601483,3440.0,furosemide [usan:usp:inn:ban:jan]
+CARMINIC ACID,Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c(O)c1C2=O,1.09905,Inactive,84753700,14950.0,cochineal (dye)
+METHOXYVONE,COc1cc(C)c2c(=O)c(-c3ccccc3)coc2c1,1.00056,Inactive,84838690,2734290.0,methoxyvone
+TRAMIPROSATE,NCCCS(=O)(=O)O,0.97145,Inactive,84892078,1646.0,tramiprosate
+LANATOSIDE C,CC(=O)OC1CC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)OC(C)C1OC1OC(CO)C(O)C(O)C1O,0.995325,Inactive,85086452,3879.0,digilanide c
+ATROPINE SULFATE,CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2.O=S(=O)(O)O,1.1956,Inactive,85141085,17184.0,atropine sulphate
+N-METHYLBENZYLAMINE HYDROCHLORIDE,CNCc1ccccc1.Cl,0.92671,Inactive,85153581,25979.0,methyl benzyl ammonium chloride
+LEFLUNOMIDE,Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1,0.95521,Inactive,85283355,3899.0,leflunomide
+DOXORUBICIN,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N)C(O)C(C)O1,1.016225,Inactive,85367704,1691.0,"7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7h-tetracene-5,12-dione"
+ATRANORIN,COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)c(C=O)c2O)c(C)c1O,0.86666,Inactive,85541138,68066.0,atranorin
+HYGROMYCIN B,CNC1CC(N)C(O)C(OC2OC(CO)C3OC4(OC(C(N)CO)C(O)C(O)C4O)OC3C2O)C1O,0.94917,Inactive,85687243,73324260.0,"6-[3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy-6'-(1-amino-2-hydroxyethyl)-4-(hydroxymethyl)spiro[4,6,7,7a-tetrahydro-3ah-[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol"
+CAFFEINE,Cn1c(=O)c2c(ncn2C)n(C)c1=O,0.88504,Inactive,85860394,2519.0,caffeine
+FENSPIRIDE HYDROCHLORIDE,Cl.O=C1NCC2(CCN(CCc3ccccc3)CC2)O1,0.96011,Inactive,85902732,68626.0,fenspiride hydrochloride
+NEFIRACETAM,Cc1cccc(C)c1NC(=O)CN1CCCC1=O,1.019435,Inactive,86165189,71157.0,nefiracetam
+CYCLAMIC ACID,O=S(=O)(O)NC1CCCCC1,1.07355,Inactive,86234992,7533.0,cyclamic acid
+AMIODARONE HYDROCHLORIDE,CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1.Cl,0.919235,Inactive,86478974,29770.0,"2-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy]ethyl-diethylazanium;chloride"
+TOPOTECAN HYDROCHLORIDE,CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1.Cl,1.0943,Inactive,86507309,5459070.0,"8-[(dimethylamino)methyl]-19-ethyl-7,19-dihydroxy-17-oxa-13-aza-3-azoniapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;chloride"
+ENTANDROPHRAGMIN,CCC(C)C(=O)OC1CC2(C)C(c3ccoc3)OC(=O)CC23OC2(C)OC34C(OC(=O)C(C)C)C3(O)C(OC(=O)C5(C)OC5C)C5(C)CC3(O)C(C)(C5CC(=O)OC)C14O2,0.98159,Inactive,86621231,431218.0,"[17-(furan-3-yl)-3,7-dihydroxy-22-(2-methoxy-2-oxoethyl)-2,5,11,18-tetramethyl-20-(2-methylbutanoyloxy)-8-(2-methylpropanoyloxy)-15-oxo-10,12,16,21-tetraoxaheptacyclo[9.9.1.12,5.01,9.03,7.09,13.013,18]docosan-6-yl] 2,3-dimethyloxirane-2-carboxylate"
+PROMAZINE HYDROCHLORIDE,CN(C)CCCN1c2ccccc2Sc2ccccc21.Cl,0.88583,Inactive,86712352,5887.0,promazine hydrochloride
+TETRABENAZINE ,COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2,0.989435,Inactive,86731351,6018.0,tetrabenazine
+BENDAZAC,O=C(O)COc1nn(Cc2ccccc2)c2ccccc12,1.0682,Inactive,86793897,2313.0,bendazac
+ANTIMONY POTASSIUM TARTRATE TRIHYDRATE,O.O.O.O=C([O-])C1O[Sb]2OC(=O)C(O2)C(C(=O)[O-])O[Sb]2OC(=O)C1O2.[K+].[K+],0.65067,Inactive,87117912,16682736.0,"dipotassium 5,11-dioxo-2,6,8,12,13,14-hexaoxa-1,7-distibatricyclo[8.2.1.1~4,7~]tetradecane-3,9-dicarboxylate trihydrate"
+TIOCONAZOLE,Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1,0.917425,Inactive,87171484,5482.0,tioconazole
+HYDROFLUMETHIAZIDE,NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O,1.1529,Inactive,87199496,3647.0,hydroflumethiazide
+CEFUROXIME SODIUM,CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CSC12)c1ccco1.[Na+],0.0464255,Active,87321960,53395156.0,sodium;3-(carbamoyloxymethyl)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
+METHICILLIN SODIUM,COc1cccc(OC)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-].[Na+],1.01322,Inactive,87452685,23675749.0,"sodium;(2s,5r,6r)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate"
+POLYMYXIN B SULFATE,CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(CCN)NC1=O)C(C)O.O=S(=O)(O)O,0.041916,Active,87493465,5702105.0,aerosporin
+CYCLOPHOSPHAMIDE,O.O=P1(N(CCCl)CCCl)NCCCO1,1.09065,Inactive,87548825,22420.0,cyclophosphamide monohydrate
+FOSINOPRIL SODIUM,CCC(=O)OC(OP(=O)(CCCCc1ccccc1)CC(=O)N1CC(C2CCCCC2)CC1C(=O)[O-])C(C)C.[Na+],1.0056,Inactive,87579966,23694889.0,dynacil
+EVOXINE,COc1c2ccoc2nc2c(OC)c(OCC(O)C(C)(C)O)ccc12,1.018745,Inactive,87598397,73416.0,evoxine
+ADEFOVIR DIPIVOXYL,CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C,1.14685,Inactive,87706180,60871.0,adefovir dipivoxil
+FENOLDOPAM MESYLATE,CS(=O)(=O)O.Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1,0.95754,Inactive,87741486,49659.0,fenoldopam mesylate
+PROPAFENONE HYDROCHLORIDE,CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1.Cl,0.928905,Inactive,87803843,36708.0,propafenone hydrochloride
+SINOMENINE,COC1=CC2C3Cc4ccc(OC)c(O)c4C2(CCN3C)CC1=O,1.050785,Inactive,87816382,416119.0,"4-hydroxy-3,7-dimethoxy-17-methyl-7,8-didehydromorphinan-6-one"
+PIROMIDIC ACID,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCCC3)nc21,1.09255,Inactive,87821278,4855.0,piromidic acid
+ESCULIN MONOHYDRATE,O.O=c1ccc2cc(OC3OC(CO)C(O)C(O)C3O)c(O)cc2o1,1.073075,Inactive,87904899,44134702.0,"7-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one;hydrate"
+CITROPTEN,COc1cc(OC)c2ccc(=O)oc2c1,1.05495,Inactive,87944816,2775.0,"5,7-dimethoxycoumarin"
+EPIESTRIOL,CC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2O,1.06535,Inactive,88218771,3269.0,"estra-1(10),2,4-triene-3,16,17-triol"
+NONOXYNOL-9,CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1,0.99581,Inactive,88383989,72385.0,nonaethylene glycol nonylphenyl ether
+ACETYL-DIHYDRO-7-EPIKHIVORIN,CC(=O)OC1CC2CC(OC(C)=O)C3(C)C(CCC4(C)C(c5ccoc5)OC(OC(C)=O)C5OC543)C2(C)C(OC(C)=O)C1,1.0894,Inactive,88384311,168314095.0,acetyl-dihydro-7-epikhivorin
+ISOTRETINON,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O,0.950155,Inactive,88420793,5538.0,"3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid"
+TRICHLOROETHYLENE,ClC=C(Cl)Cl,1.1251,Inactive,88423857,6575.0,trichloroethylene
+PIROXICAM,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,0.937985,Inactive,88432477,54676228.0,piroxicam
+MEBHYDROLIN,CN1CCc2c(c3ccccc3n2Cc2ccccc2)C1,0.930505,Inactive,88447197,22530.0,mebhydrolin
+IOHEXOL,CC(O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I,1.12425,Inactive,88547914,3734.0,bracco 15000
+DISULFIRAM,CCN(CC)C(=S)SSC(=S)N(CC)CC,0.41174,Inactive,88557186,3117.0,disulfiram
+FLUBENDAZOLE,COC(=O)Nc1nc2cc(C(=O)c3ccc(F)cc3)ccc2[nH]1,1.17585,Inactive,88576722,35802.0,flubendazole
+THIOCTIC ACID,O=C(O)CCCCC1CCSS1,1.1069,Inactive,88577829,864.0,thioctic acid
+OCTODRINE,CC(C)CCCC(C)N,1.0259,Inactive,88730849,10982.0,octodrine
+ETHAMIVAN,CCN(CC)C(=O)c1ccc(O)c(OC)c1,1.11545,Inactive,88959874,9363.0,ethamivan
+AURAPTENE,CC(C)=CCCC(C)=CCOc1ccc2ccc(=O)oc2c1,0.88606,Inactive,89017904,400073.0,"2h-1-benzopyran-2-one, 7-[[(2e)-3,7-dimethyl-2,6-octadienyl]oxy]-"
+alpha-TOXICAROL (dl),COc1cc2c(cc1OC)C1C(=O)c3c(O)cc4c(c3OC1CO2)C=CC(C)(C)O4,1.07985,Inactive,89267140,243723.0,"6-hydroxy-9,10-dimethoxy-3,3-dimethyl-13,13a-dihydro-3h,7ah-pyrano[2,3-c:6,5-f']dichromen-7-one"
+PIPEMIDIC ACID,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21,0.0500505,Active,89463693,4831.0,pipemidic acid
+"DEOXYSAPPANONE B 7,3'-DIMETHYL ETHER",COc1ccc2c(c1)OCC(Cc1ccc(O)c(OC)c1)C2=O,1.0464,Inactive,89474911,16667741.0,"deoxysappanone b 7,3'-dimethyl ether"
+LAPACHOL METHYL ETHER,COC1=C(CC=C(C)C)C(=O)c2ccccc2C1=O,0.90809,Inactive,89554941,96950.0,"1,4-naphthalenedione, 2-methoxy-3-(3-methyl-2-butenyl)-"
+ARTEPAULIN,CC1C(=O)OC2C1CCC1(C)CCC(=O)C(C)C21,1.0351,Inactive,89612971,325292.0,cadabicilone
+BUPROPION,CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1.Cl,0.97647,Inactive,89706481,62884.0,bupropion hydrochloride
+7-HYDROXYFLAVONE,O=c1cc(-c2ccccc2)oc2cc(O)ccc12,0.945025,Inactive,89935338,5281894.0,7-hydroxyflavone
+TRIFLUPROMAZINE HYDROCHLORIDE,CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21.Cl,0.70955,Inactive,90105920,66069.0,triflupromazine hydrochloride
+FISETIN,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12,0.824765,Inactive,90134625,5281614.0,fisetin
+PRASTERONE,CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O,0.867185,Inactive,90215328,76.0,3-hydroxyandrost-5-en-17-one
+BECLOMETHASONE DIPROPIONATE,CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC21C,1.000325,Inactive,90308355,2307.0,beconase aq
+GLAFENINE,O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12,0.849795,Inactive,90308719,3474.0,glafenine
+CARAPIN-8(9)-ENE,COC(=O)CC1C(C)(C)C(=O)C2CC3=C(CCC4(C)C3=CC(=O)OC4c3ccoc3)C1(C)C2=O,1.0186,Inactive,90411042,5133652.0,"methyl 2-[6-(furan-3-yl)-1,5,15,15-tetramethyl-8,14,17-trioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),9-dien-16-yl]acetate"
+FLUNIXIN MEGLUMINE,CNCC(O)C(O)C(O)C(O)CO.Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F,1.0424,Inactive,90464533,6713974.0,"6-(methylamino)hexane-1,2,3,4,5-pentol 2-[2-methyl-3-(trifluoromethyl)anilino]-3-pyridinecarboxylic acid"
+SECURININE,O=C1C=C2C=CC3CC2(O1)C1CCCCN31,1.02889,Inactive,90469382,267769.0,allosecurinin
+APOMORPHINE HYDROCHLORIDE,CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3.Cl,1.04625,Inactive,90527965,5702010.0,(r)-apomorphine-d4 hydrochloride
+PHTHALYLSULFATHIAZOLE,O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,1.04255,Inactive,90672563,4806.0,phthalylsulfathiazole
+SYMCLOSENE,O=c1n(Cl)c(=O)n(Cl)c(=O)n1Cl,0.842675,Inactive,90741016,6909.0,symclosene
+ASCORBYL PALMITATE,CCCCCCCCCCCCCCCC(=O)OCC(O)C1OC(=O)C(O)=C1O,0.882085,Inactive,91127680,54676825.0,6-o-palmitoylascorbic acid
+SPHONDIN,COc1cc2ccc(=O)oc2c2ccoc12,1.04675,Inactive,91310013,108104.0,sphondin
+METHYLBENZETHONIUM CHLORIDE,Cc1cc(C(C)(C)CC(C)(C)C)ccc1OCCOCC[N+](C)(C)Cc1ccccc1.[Cl-],0.046349,Active,91316465,5702238.0,"benzyldimethyl(2-(2-((4-(1,1,3,3-tetramethylbutyl)-o-tolyl)oxy)ethoxy)ethyl)ammonium chloride"
+PRAMOXINE HYDROCHLORIDE,CCCCOc1ccc(OCCCN2CCOCC2)cc1.Cl,1.05885,Inactive,91555810,73957.0,pramoxine hydrochloride
+AMBROXIDE (-),CC1(C)CCCC2(C)C1CCC1(C)OCCC12,1.11145,Inactive,91566649,107166.0,"1,5,5,9-tetramethyl-13-oxatricyclo (8.3.0.0.(4.9))tridecane"
+GANGALEOIDIN,COC(=O)c1c(OC)cc2c(c1C)Oc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O2,0.934785,Inactive,91589015,4565183.0,gangaleoidin
+DICLAZURIL,N#CC(c1ccc(Cl)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl,0.80824,Inactive,91756397,456389.0,diclazuril
+TRIPROLIDINE HYDROCHLORIDE,Cc1ccc(C(=CCN2CCCC2)c2ccccn2)cc1.Cl,0.877595,Inactive,91899664,64690.0,"pyridine, 2-((1e)-1-(4-methylphenyl)-3-(1-pyrrolidinyl)-1-propen-1-yl)-, hydrochloride (1:1)"
+EUPARIN,C=C(C)c1cc2cc(C(C)=O)c(O)cc2o1,0.933535,Inactive,91916710,119039.0,euparin
+TRIPTOLIDE,CC(C)C12OC1C1OC13C1(C)CCC4=C(COC4=O)C1CC1OC13C2O,0.94692,Inactive,91962668,5589.0,triptolidefrom tripterygium wilfordii
+ADONITOL,OCC(O)C(O)C(O)CO,0.987015,Inactive,92019847,827.0,xylitol
+UTILIN,CCC(C)C(=O)OC1CC2(C)C(c3ccoc3)OC(=O)CC23OC2(C)OC34C(OC(C)=O)C3(O)C(OC(=O)C5(C)OC5C)C5(C)CC3(O)C(C)(C5CC(=O)OC)C14O2,0.745215,Inactive,92189223,3946675.0,"[8-acetyloxy-17-(furan-3-yl)-3,7-dihydroxy-22-(2-methoxy-2-oxoethyl)-2,5,11,18-tetramethyl-20-(2-methylbutanoyloxy)-15-oxo-10,12,16,21-tetraoxaheptacyclo[9.9.1.12,5.01,9.03,7.09,13.013,18]docosan-6-yl] 2,3-dimethyloxirane-2-carboxylate"
+"CHRYSANTHEMIC ACID, ETHYL ESTER",CCOC(=O)C1C(C=C(C)C)C1(C)C,1.06845,Inactive,92393816,7334.0,ethyl chrysanthemate
+FLOPROPIONE,CCC(=O)c1c(O)cc(O)cc1O,1.0627,Inactive,92501054,3362.0,flopropione
+KATACINE,Oc1cc(O)c2c(c1)OC(c1cc(O)c(O)c(O)c1)C(O)C2c1c(O)cc(O)c2c1OC(c1cc(O)c(O)c(O)c1)C(O)C2c1c(O)cc(O)c2c1OC(c1cc(O)c(O)c(O)c1)C(O)C2,0.98533,Inactive,92780427,5152777.0,"2-(3,4,5-trihydroxyphenyl)-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-chromen-4-yl]-4-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-chromen-8-yl]-3,4-dihydro-2h-chromene-3,5,7-triol"
+ERYTHROSINE SODIUM,O=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.[Na+].[Na+],0.86148,Inactive,92828422,27872.0,erythrosine sodium anhydrous
+SALSOLIDINE,COc1cc2c(cc1OC)C(C)NCC2,0.98728,Inactive,92841977,10302.0,"6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline"
+LOSARTAN,CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,1.01395,Inactive,92858096,3961.0,losartan
+ETHACRYNIC ACID,C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl,1.07795,Inactive,92898166,3278.0,ethacrynic acid
+TOMATIDINE HYDROCHLORIDE,CC1CCC2(NC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C1C2C.Cl,0.96381,Inactive,92939362,44134974.0,cid 44134974
+ISOXICAM,Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1,1.038935,Inactive,93015849,54677972.0,isoxicam
+FAMCICLOVIR,CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O,1.06845,Inactive,93053030,3324.0,famciclovir
+NEOMYCIN TRISULFATE,NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O,1.1991,Inactive,93121534,44134844.0,fradiomycin b (sulfate); neomycin b (sulfate)
+LITHIUM CITRATE HYDRATE,O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Li+].[Li+].[Li+],1.17,Inactive,93199512,16211553.0,cid 16211553
+IOVERSOL,O=C(NCC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(N(CCO)C(=O)CO)c1I,1.09895,Inactive,93441158,3741.0,ioversol
+BETAMETHASONE ACETATE,CC(=O)OCC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,0.912835,Inactive,93617863,3680.0,"pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-9-fluoro-11,17-dihydroxy-16-methyl-, (11beta,16beta)-"
+NICORANDIL,O=C(NCCO[N+](=O)[O-])c1cccnc1,1.06985,Inactive,93925932,47528.0,nicorandil
+SUMATRIPTAN,CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1,0.99276,Inactive,93950161,5358.0,sumatriptan
+PROPOXYCAINE HYDROCHLORIDE,CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC.Cl,1.00006,Inactive,94152633,11078.0,propoxycaine hydrochloride
+CEFAMANDOLE SODIUM,Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)C(O)c3ccccc3)C2SC1.[Na+],0.0463205,Active,94206297,23675643.0,sodium cefamandole
+CHLORMADINONE ACETATE,CC(=O)OC1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)CCC4(C)C3CCC21C,1.04495,Inactive,94286953,2714.0,c-quens
+GALANGIN 3-O-METHYL ETHER,COc1c(-c2ccccc2)oc2cc(O)cc(O)c2c1=O,0.997715,Inactive,94324636,5281946.0,galangin 3-methyl ether
+DINITOLMIDE,Cc1c(C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-],1.006885,Inactive,94560541,3092.0,dinitolmide
+FlUMAZENIL,CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2,1.031615,Inactive,94585381,3373.0,flumazenil
+ONONETIN,COc1ccc(CC(=O)c2ccc(O)cc2O)cc1,0.906565,Inactive,94645383,259632.0,ononetin
+PALMATINE CHLORIDE,COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2.[Cl-],0.88656,Inactive,94762631,73442.0,palmatine chloride
+PRULIFLOXACIN,Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1,0.0437805,Active,94790366,65947.0,prulifloxacin
+ALLOPURINOL,O=c1[nH]cnc2[nH]ncc12,1.119,Inactive,94833677,135401907.0,allopurinol
+BUSSEIN,COC(=O)CC1C2(C)CC34OC5(C)OC6(C7C(=C(O)C(C)C)C(=O)OC(c8ccoc8)C7(C)C(OC(C)=O)C(OC(C)=O)C6(O5)C13C)C(OC(C)=O)C4(O)C2OC(=O)C(C)C,0.87616,Inactive,95131252,54679057.0,"[8,9,20-triacetyloxy-6-(furan-3-yl)-19-hydroxy-3-(1-hydroxy-2-methylpropylidene)-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-18-yl] 2-methylpropanoate"
+FISSINOLIDE,COC(=O)CC1C(C)(C)C(OC(C)=O)C2CC3=C4CC(=O)OC(c5ccoc5)C4(C)CCC3C1(C)C2=O,1.036255,Inactive,95260966,3988487.0,fissinolide
+TOLVAPTAN,Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)c(C)c1,0.82304,Inactive,95337471,216237.0,tolvaptan
+ATAZANAVIR SULFATE,COC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C)C(C)(C)C.O=S(=O)(O)O,0.916335,Inactive,95661578,76034172.0,bms-232632 sulfate
+SACCHARIN,O=C1NS(=O)(=O)c2ccccc21,0.977945,Inactive,95838380,5143.0,saccharin
+IOXILAN,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c1I,1.00518,Inactive,96039000,3743.0,ioxilan
+MEPHENTERMINE SULFATE,CNC(C)(C)Cc1ccccc1.O=S(=O)(O)O,1.0293,Inactive,96088923,5702236.0,"n,2-dimethyl-1-phenylpropan-2-amine;sulfuric acid"
+NADOLOL,CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2,1.04215,Inactive,96190932,4411.0,nadolol [usan:usp:inn:ban:jan]
+ISOVALERAMIDE,CC(C)CC(N)=O,1.0761,Inactive,96198794,10930.0,isovaleramide
+DIACETAMATE,CC(=O)Nc1ccc(OC(C)=O)cc1,0.88893,Inactive,96226411,17499.0,diacetamate
+EPIGALLOCATECHIN-3-MONOGALLATE,O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,0.801255,Inactive,96282588,1287.0,"tea, ext."
+CARBIDOPA,CC(Cc1ccc(O)c(O)c1)(NN)C(=O)O,0.88066,Inactive,96349140,2563.0,"3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid"
+CARBARIL,CNC(=O)Oc1cccc2ccccc12,1.0508,Inactive,96570023,6129.0,carbaryl
+MORANTEL CITRATE,Cc1ccsc1C=CC1=NCCCN1C.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.986325,Inactive,96591575,57369824.0,"2-hydroxypropane-1,2,3-tricarboxylic acid;1-methyl-2-[2-(3-methylthiophen-2-yl)ethenyl]-5,6-dihydro-4h-pyrimidine"
+LECANORIC ACID,Cc1cc(OC(=O)c2c(C)cc(O)cc2O)cc(O)c1C(=O)O,0.87651,Inactive,96649355,99613.0,lecanoric acid
+SULFANITRAN,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1,1.012765,Inactive,96750330,5334.0,sulfanitran
+BENFOTIAMINE,CC(=C(CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N,1.1025,Inactive,96857816,2320.0,benfotiamine
+ADAPALENE,COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2,1.017885,Inactive,96861498,60164.0,adapalene
+4-ANISALDEHYDE,COc1ccc(C=O)cc1,1.02817,Inactive,96904409,31244.0,p-anisaldehyde
+TRIPTOPHENOLIDE,CC(C)c1ccc2c(c1O)CCC1C3=C(CCC21C)C(=O)OC3,0.998775,Inactive,96942067,4307850.0,"6-hydroxy-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one"
+INOSINE,O=c1[nH]cnc2c1ncn2C1OC(CO)C(O)C1O,1.0839,Inactive,97035155,135402037.0,beta-inosine
+BENZTHIAZIDE,NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O,1.027825,Inactive,97212702,2343.0,benzthiazide
+"3,5-DIHYDROXYFLAVONE",O=c1c(O)c(-c2ccccc2)oc2cccc(O)c12,0.975625,Inactive,97382133,5393151.0,"3,5-dihydroxyflavone"
+TOLAZOLINE HYDROCHLORIDE,Cl.c1ccc(CC2=NCCN2)cc1,0.98038,Inactive,97590567,6048.0,tolazoline hydrochloride
+LEVOTHYROXINE SODIUM,NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-].[Na+],0.99399,Inactive,97668590,23670461.0,"thyroxine, dl-, sodium salt"
+LUPANINE PERCHLORATE,O=C1CCCC2C3CC(CN12)C1CCCCN1C3.[O-][Cl+3]([O-])([O-])O,1.1768,Inactive,97848172,5351561.0,"dodecahydro-7,14-methano-4h,6h-dipyrido(1,2-a:1',2'-e)(1,5)diazocin-4-one monoperchlorate"
+PROXYPHYLLINE,CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0.951165,Inactive,97926329,4977.0,proxyphylline
+CEAROIN 3-METHYL ETHER,COc1cccc(C(=O)c2ccccc2)c1,0.849105,Inactive,97962227,12451863.0,(3-methoxyphenyl)(phenyl)methanone
+DAUNORUBICIN HYDROCHLORIDE,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC(N)C(O)C(C)O1.Cl,1.0255,Inactive,97971870,21864425.0,"(8s-cis)-8-acetyl-10-[(3-amino-2,3,6-trideoxy-alpha-l-arabino-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxynaphthacene-5,12-dione hydrochloride"
+METHOPRENE (S),COC(C)(C)CCCC(C)CC=CC(C)=CC(=O)OC(C)C,0.81555,Inactive,98292921,38532.0,"propan-2-yl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate"
+DROPROPIZINE,OCC(O)CN1CCN(c2ccccc2)CC1,1.1102,Inactive,98346209,3169.0,dropropizine
+SMILAGENIN ACETATE,CC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C3CC3OC4(CCC(C)CO4)C(C)C32)C1,1.13015,Inactive,98424451,313012.0,neotigogenin acetate
+ISOPROPAMIDE IODIDE,CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C.[I-],1.0492,Inactive,98428005,6284.0,isopropamide iodide
+GAMBOGIC ACID,CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)O)C4=O)C3=O,1.007695,Inactive,99239134,3451.0,gambogicacid
+ROCCELLIC ACID,CCCCCCCCCCCCC(C(=O)O)C(C)C(=O)O,1.006735,Inactive,99275533,99891.0,2-dodecyl-3-methylbutanedioic acid
+AKLOMIDE,NC(=O)c1ccc([N+](=O)[O-])cc1Cl,1.10895,Inactive,99390948,2075.0,aklomide
+MOGUISTEINE,CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC,1.11495,Inactive,99580402,65935.0,moguisteine