smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
Cc1ccc(C)c(NC(=O)C(=O)C(C2C(C)CC(=O)C2CC(=O)O)[N+](=O)[O-])c1 | CI | 0 |
CC1CC(=O)C(CC(=O)O)C1C(C(=O)C(=O)Nc1cc(Cl)ccc1Cl)[N+](=O)[O-] | CI | 0 |
CC(=NNC(=O)CC(=O)Nc1ccccc1Cl)c1cc2cc(N=Nc3ccccc3Cl)ccc2oc1=O | CI | 0 |
COc1ccc(NC(=O)CC(=O)NN=C(C)c2cc3cc(N=Nc4ccccc4Cl)ccc3oc2=O)cc1 | CI | 0 |
CCOc1ccc(N=Nc2ccc3oc(=O)c(C(C)=NNC(=O)CC(=O)Nc4ccc(Cl)cc4)cc3c2)cc1 | CI | 0 |
CCOc1ccc(N=Nc2ccc3oc(=O)c(C(C)=NNC(=O)CC(=O)Nc4cccc(OC)c4)cc3c2)cc1 | CI | 0 |
COC(=O)C(C(=O)C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1)c1nc2ccc(Cl)cc2nc1O | CI | 0 |
COC(=O)C(C(=O)C(=O)Nc1nc2ccc(OC)cc2s1)c1cnc2ccccc2n1 | CI | 0 |
CCOc1ccc2nc(NC(=O)C(=O)C(c3cnc4ccccc4n3)[N+](=O)[O-])sc2c1 | CI | 0 |
COC(=O)C(=O)C(C(=O)C(=O)Nc1nc2ccc(C)cc2s1)c1nc2ccc([N+](=O)[O-])cc2nc1O | CI | 0 |
Cc1nc(Cl)nc2c1C(=O)Nc1ccccc1N2 | CI | 0 |
Cc1nc(NC(C)(CO)CO)nc2c1C(=O)Nc1ccccc1N2 | CI | 0 |
Cc1nc(N(CCO)CCO)nc2c1C(=O)Nc1ccccc1N2 | CI | 0 |
Cc1nc(NCCNCCO)nc2c1C(=O)Nc1ccccc1N2 | CI | 0 |
Cc1ccc(N=NC(C(=O)c2ccccc2)C(=O)c2ccccc2)cc1 | CI | 0 |
Cc1ccccc1N=NC(C(=O)c1ccccc1)C(=O)c1ccccc1 | CI | 0 |
COc1ccccc1N=NC(C(=O)c1ccccc1)C(=O)c1ccccc1 | CI | 0 |
COc1ccc(N=NC(C(=O)c2ccccc2)C(=O)c2ccccc2)cc1 | CI | 0 |
C(=CC(Sc1ccccc1)c1ccccc1)NNC1=NC(c2ccccc2)C(c2ccccc2)=NN1 | CI | 0 |
Nc1ccccc1SC(C=CNNC1=NC(c2ccccc2)C(c2ccccc2)=NN1)c1ccccc1 | CI | 0 |
Cc1ccccc1SC(C=CNNC1=NC(c2ccccc2)C(c2ccccc2)=NN1)c1ccccc1 | CI | 0 |
Clc1ccc(SC(C=CNNC2=NC(c3ccccc3)C(c3ccccc3)=NN2)c2ccccc2)cc1 | CI | 0 |
CC(=O)Nc1ccc(C=CC(=O)c2sc(-c3nc(C)c(C(=O)C=Cc4ccc(NC(C)=O)cc4)s3)nc2C)cc1 | CI | 0 |
Cc1nc(-c2nc(C)c(C(=O)C=Cc3ccc(N(C)C)cc3)s2)sc1C(=O)C=Cc1ccc(N(C)C)cc1 | CI | 0 |
Cc1ccc(C=CC(=O)c2sc(-c3nc(C)c(C(=O)C=Cc4ccc(C)cc4)s3)nc2C)cc1 | CI | 0 |
Cc1nc(-c2nc(C)c(C(=O)C=Cc3ccc([N+](=O)[O-])cc3)s2)sc1C(=O)C=Cc1ccc([N+](=O)[O-])cc1 | CI | 0 |
CCOc1ccc(Nc2nc(C)c(C(=O)C=Cc3ccc(Cl)cc3Cl)s2)cc1 | CI | 0 |
Cc1nc(Nc2ccc([N+](=O)[O-])cc2)sc1C(=O)C=Cc1ccc(N(C)C)cc1 | CI | 0 |
COc1cc(C=CC(=O)c2sc(Nc3ccccc3)nc2C)ccc1O | CI | 0 |
COc1ccc(C=CC(=O)c2sc(Nc3ccc([N+](=O)[O-])cc3)nc2C)cc1 | CI | 0 |
CCOC(=O)Cc1nc(O)c2c3c(sc2n1)CCCC3 | CI | 0 |
COc1nc(C)nc2sc3c(c12)CCCC3 | CI | 0 |
CNc1nc(S)nc2sc3c(c12)CCCC3 | CI | 0 |
Cl.[N-]=[N+]=NCc1nc(N)c2c3c(sc2n1)CCCC3 | CI | 0 |
CC(=NN(C)C)c1sc(-n2nc(-c3ccccc3)cc2-c2ccccc2)nc1C | CI | 0 |
CC(=NO)c1sc(-n2nc(-c3ccccc3)cc2-c2ccccc2)nc1C | CI | 0 |
COC(=O)C(C(=O)C(N)=O)c1csc(-n2nc(-c3ccccc3)cc2-c2ccccc2)n1 | CI | 0 |
CC(=NNC(N)=S)c1sc(-n2nc(-c3ccccc3)cc2-c2ccccc2)nc1C | CI | 0 |
CSC(=NC(=O)c1ccc(Br)cc1)Nc1ccccc1Cl.I | CI | 0 |
CSC(=NC(=O)c1ccccc1)Nc1ccc([N+](=O)[O-])cc1C#N.I | CI | 0 |
CCc1cccc(CC)c1NC(=NC(=O)c1ccc(Br)cc1)SC.I | CI | 0 |
CSC(=NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)Nc1ccc(Br)cc1.I | CI | 0 |
COC(=O)C(C#N)C1NC(=O)c2ccccc21 | CI | 0 |
CCOC1NC(=O)c2ccccc21 | CI | 0 |
CC=CC(C(=O)OC)N1C(=O)c2ccccc2C1O | CI | 0 |
CC(C)(C)N1C(=O)c2ccccc2C1(O)C(F)(F)F | CI | 0 |
CCCN(CCC)CCc1cc(C(C)=O)n(S(=O)(=O)c2ccc(C)cc2)c1.Cl | CI | 0 |
Cc1ccc(S(=O)(=O)n2cc(C=CC#N)c(C=CC#N)c2)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)n2cc(C#N)c(C#N)c2)cc1 | CI | 0 |
CCOC(=O)c1cccn1S(=O)(=O)c1cc(Cl)ccc1NC(=O)CC | CA | 1 |
CC1(c2ccccc2)CC(c2cccc([N+](=O)[O-])c2)=NO1 | CI | 0 |
CC1(c2ccccc2)CC(c2ccccc2)=NO1 | CI | 0 |
Cc1ccccc1C1CC(c2ccccc2)=NO1 | CI | 0 |
COc1ccc(C2=NOC(N)(c3ccc(OC)cc3)C2)cc1 | CI | 0 |
O=C(Nc1ccccc1)c1ccccc1[Se][Se]c1ccccc1C(=O)Nc1ccccc1 | CI | 0 |
O=C(Nc1ccc(Cl)cc1)c1ccccc1[Se][Se]c1ccccc1C(=O)Nc1ccc(Cl)cc1 | CA | 1 |
O=C(Nc1ccc(I)cc1)c1ccccc1[Se][Se]c1ccccc1C(=O)Nc1ccc(I)cc1 | CI | 0 |
O=C(O)c1ccc(NC(=O)c2ccccc2[Se][Se]c2ccccc2C(=O)Nc2ccc(C(=O)O)cc2)cc1 | CM | 1 |
O=c1c2ccccc2[se]n1-c1ccccc1 | CM | 1 |
O=c1c2ccccc2[se]n1-c1ccc(Cl)cc1 | CM | 1 |
O=c1c2ccccc2[se]n1-c1ccc(I)cc1 | CI | 0 |
O=C(O)c1ccc(-n2[se]c3ccccc3c2=O)cc1 | CM | 1 |
CC(=O)OCC12C(OC(C)=O)C(OC(C)=O)C3C(O)C14OC3(C)COC(=O)c1cccnc1CCC(C)C(=O)OC(C(OC(C)=O)C2OC(=O)c1ccccc1)C4(C)O | CI | 0 |
CC(=O)OCC12C(OC(C)=O)C(OC(C)=O)C3C(OC(C)=O)C14OC3(C)COC(=O)c1cccnc1CCC(C)C(=O)OC(C(OC(C)=O)C2OC(=O)c1ccccc1)C4(C)O | CI | 0 |
CC(=O)OCC12C(OC(=O)c3ccccc3)C(O)C3OC(=O)C(C)CCc4ncccc4C(=O)OCC4(C)OC1(C3C)C(OC(C)=O)C4C(OC(C)=O)C2OC(C)=O | CI | 0 |
CC(=O)OCC12C(OC(=O)c3ccccc3)C(O)C3OC(=O)C(C)CCc4ncccc4C(=O)OCC4(C)OC1(C(OC(C)=O)C4C(OC(C)=O)C2OC(C)=O)C3(C)O | CI | 0 |
NC(=O)NC1C(C(N)=O)N(Cc2ccccc2)C(=O)N1Cc1ccccc1 | CI | 0 |
CCOC(=O)C1C(NC(N)=O)N(Cc2ccccc2)C(=O)N1Cc1ccccc1 | CI | 0 |
NC(=O)NC1C(C(=O)O)N(Cc2ccccc2)C(=O)N1Cc1ccccc1 | CI | 0 |
COC(=O)C1C(C(=O)OC)N(Cc2ccccc2)C(=O)N1Cc1ccccc1 | CI | 0 |
COc1ccc(NC(=O)CC(=O)NN=Cc2ccc(N(CCC#N)S(C)(=O)=O)cc2)cc1 | CI | 0 |
CS(=O)(=O)N(CCC#N)c1ccc(C=NNC(=O)CC(=O)Nc2cccc(Cl)c2)cc1 | CI | 0 |
O=C(CC(=O)Nc1ccccc1F)NN=Cc1ccccc1 | CI | 0 |
CC(=O)N(C(=O)CC(=O)NN=Cc1ccc(Br)c(N(CCC#N)CCC#N)c1)c1ccc(Cl)cc1 | CI | 0 |
CN(C)c1ccc(C=C(C(=O)c2ccccc2)C(=O)c2ccccc2)cc1 | CI | 0 |
COc1ccc(C=C(C(=O)c2ccccc2)C(=O)c2ccccc2)cc1 | CI | 0 |
O=C(C(=Cc1ccccc1)C(=O)c1ccccc1)c1ccccc1 | CI | 0 |
O=C(C(=Cc1ccc(F)cc1)C(=O)c1ccccc1)c1ccccc1 | CI | 0 |
Cc1ccc(C2(O)CC(c3ccc([N+](=O)[O-])o3)=NN2C(=O)COc2ccccc2Cl)cc1 | CI | 0 |
Cc1ccc(C2(O)CC(c3ccc([N+](=O)[O-])o3)=NN2C(=O)COc2ccc(Cl)cc2)cc1 | CI | 0 |
O=C(COc1ccc(Cl)cc1)N1N=C(c2ccc([N+](=O)[O-])o2)CC1(O)c1ccccc1 | CI | 0 |
O=C(COc1ccc(Br)cc1Br)N1N=C(c2ccc([N+](=O)[O-])o2)CC1(O)c1ccccc1 | CI | 0 |
Clc1ccc(CNc2nc3ccccc3nc2-c2cccs2)c(Cl)c1 | CI | 0 |
COc1ccc(CNc2nc3ccccc3nc2-c2cccs2)cc1OC | CI | 0 |
COc1cc(CNc2nc3ccccc3nc2-c2cccs2)cc(OC)c1OC | CI | 0 |
COc1ccc(CNc2nc3ccccc3nc2-c2cccs2)cc1 | CI | 0 |
CC1NOC(=O)C1N=Nc1ccc(Cl)cc1Cl | CI | 0 |
CC1NOC(=O)C1N=Nc1cccc(Cl)c1 | CI | 0 |
CC1NOC(=O)C1N=Nc1ccccc1Br | CI | 0 |
CC1NOC(=O)C1N=Nc1ccccc1Cl | CI | 0 |
CC1OC(n2cc(F)c(=O)[nH]c2=O)C=CC1=O | CI | 0 |
CC1OC(n2cc(C(F)(F)F)c(=O)[nH]c2=O)C=CC1=O | CI | 0 |
CC1OC(n2cc(I)c(=O)[nH]c2=O)C=CC1=O | CI | 0 |
Cc1cn(C2C=CC(=O)C(C)O2)c(=O)[nH]c1=O | CI | 0 |
O=C(O)C=CC(=O)Nc1ncn[nH]1 | CI | 0 |
CC(=O)C(N=Nc1ncn[nH]1)C(C)=O | CI | 0 |
CCOC(=O)NC(Nc1ncn(C(NC(=O)OCC)(C(F)(F)F)C(F)(F)F)n1)(C(F)(F)F)C(F)(F)F | CI | 0 |
Cc1n[nH]c(CC#N)n1 | CI | 0 |
O=C(CC(=O)N1N=C(n2ccc3ccccc32)CC1c1ccccc1)Nc1ccc(Cl)cc1 | CI | 0 |
O=C(CC(=O)N1N=C(n2ccc3ccccc32)CC1c1ccccc1)Nc1ccccc1Cl | CI | 0 |
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