smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CC(C=Cc1ccccc1)=NNC(=S)NN=C(C)C=Cc1ccccc1 | CI | 0 |
COc1cc2c3c(c1)nc(C)n3C(=O)C(c1ccccc1)S2 | CI | 0 |
COc1cc2c3c(c1)ncn3C(=O)C(c1ccccc1)S2 | CI | 0 |
Nc1ncnc2c1ncn2C1CC1CO | CI | 0 |
OCC1CC1n1cnc2c(O)ncnc21 | CI | 0 |
COC(=O)c1c([N+](=O)[O-])ncn1C1OCC(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
NC(=O)c1c(NC=O)ncn1C1OCC(O)C(O)C1O | CI | 0 |
CC(C)CC1C(=O)NCCC(NC(=O)C(Cc2ccc(OC(C)(C)C)cc2)NC(=O)OC(C)(C)C)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2ccccc2)NC1=O | CI | 0 |
CC(C)CC1C(=O)NCCC(NC(=O)C(N)Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2ccccc2)NC1=O.O=C(O)C(F)(F)F | CI | 0 |
NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)NC(=O)C(Cc1c[nH]c2ccccc12)C(=O)O.O=C(O)C(F)(F)F | CI | 0 |
NC(=O)CC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)NC(=O)C(Cc1c[nH]c2ccccc12)C(=O)O | CI | 0 |
CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C1CCC(NC(=O)C(Cc2ccc(OC(C)(C)C)cc2)NC(=O)OC(C)(C)C)C1)C(N)=O | CI | 0 |
CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C1CCC(NC(=O)C(N)Cc2ccc(O)cc2)C1)C(N)=O.Cl | CI | 0 |
CC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C1CCCC1NC(=O)C(Cc1ccc(OC(C)(C)C)cc1)NC(=O)OC(C)(C)C)C(N)=O | CI | 0 |
CC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C1CCCC1NC(=O)C(N)Cc1ccc(O)cc1)C(N)=O.O=C(O)C(F)(F)F | CI | 0 |
CC(OC(C)(C)C)C1NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccccc2)NC(=O)C2CCCC2NC(=O)C(Cc2ccccc2)NC1=O | CI | 0 |
CC(O)C1NC(=O)C(CCCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccccc2)NC(=O)C2CCCC2NC(=O)C(Cc2ccccc2)NC1=O.O=C(O)C(F)(F)F | CI | 0 |
CC(OC(C)(C)C)C(NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC1CCCC1C(=O)O | CI | 0 |
CC(OC(C)(C)C)C(NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC1(C(=O)O)CCCC1 | CI | 0 |
COCC1c2cc(O)c(OCc3ccccc3)cc2OC1c1ccc(OC)cc1 | CI | 0 |
COc1ccc(C2Oc3cc(OCc4ccccc4)c(O)cc3C2C)c(OC)c1 | CI | 0 |
CC(=O)N(C)SCC(NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(CSN(C)C(C)=O)C(=O)NC(C(N)=O)C(C)OCc1ccccc1)C(C)OCc1ccccc1 | CM | 1 |
CC(=O)N(C)SCC(NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1cn(C=O)c2ccccc12)C(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(CSN(C)C(C)=O)C(=O)NC(C(N)=O)C(C)OCc1ccccc1)C(C)OCc1ccccc1 | CI | 0 |
COC(=O)C1(NC(=O)C(Cc2ccccc2)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCCC1 | CI | 0 |
CC(C)(C)OC(=O)NC(Cc1ccc(OC(C)(C)C)cc1)C(=O)NC1CCC(C(=O)O)C1 | CI | 0 |
O=C1OC(c2ccccc2)N(C(=O)c2ccccc2)C1Cc1ccc(OCc2ccccc2)cc1 | CI | 0 |
CCOC(=O)CC1(Cc2ccc(OCc3ccccc3)cc2)C(=O)OC(c2ccccc2)N1C(=O)c1ccccc1 | CI | 0 |
CCc1ccc2oc(-c3cc(O)c(-c4nc5cc(CC)ccc5o4)cc3O)nc2c1 | CI | 0 |
Cc1ccc2nc(-c3ccc(-c4nc5ccc(C)cc5o4)c(O)c3)oc2c1 | CI | 0 |
CC(=O)OCC(C)C1=C(O)C(=O)C2(C)CC=C(C)CCC=C(C)CCC(O)C(C)CCC12 | CI | 0 |
CC(=O)OCC(C)C1=C(OC(C)=O)C(=O)C2(C)CC=C(C)CCC=C(C)CCC(OC(C)=O)C(C)CCC12 | CI | 0 |
C=C1C(=O)OC2C1CC(O)C(C)=CCCC1(C)OC21 | CI | 0 |
C=C1C(=O)OC2C1CC(OC(C)=O)C(C)=CCCC1(C)OC21 | CI | 0 |
CCOC(=O)C(NC(=O)c1ccccc1)(Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1)C(F)(F)F | CI | 0 |
CCOC(=O)C(NC(=O)c1cccc(Cl)c1)(Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1)C(F)(F)F | CI | 0 |
CCOC(=O)C(NC(=O)c1ccccc1)(Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)C(F)(F)F | CI | 0 |
CCOC(=O)C(NC(=O)c1ccccc1)(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C(F)(F)F | CI | 0 |
CCOC(=O)C(NC(=O)c1ccccc1)(Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1)C(F)(F)F | CI | 0 |
CCOC(=O)C(NC(=O)c1cccc(Cl)c1)(Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1)C(F)(F)F | CI | 0 |
CC1CN=C(N(Cc2ccccc2)C(=O)Nc2ccc(Cl)c(Cl)c2)S1 | CI | 0 |
CC1CN=C(N(Cc2ccc(F)cc2)C(=O)Nc2ccc(Cl)cc2)S1 | CI | 0 |
CC1CN=C(N(C)C(=O)Nc2ccc(Cl)cc2)S1 | CI | 0 |
CC1CN=C(N(C)C(=O)Nc2ccc(Cl)c(Cl)c2)S1 | CI | 0 |
C=C1CN=C(Nc2ccc(F)cc2F)S1 | CI | 0 |
C=C1CN=C(Nc2ccc(Cl)cc2)S1 | CI | 0 |
Br.S=C=Nc1ccc(CSc2nc3ccccc3[nH]2)cc1 | CI | 0 |
Fc1c(F)c(F)c(CSc2nc3ccccc3[nH]2)c(F)c1F | CI | 0 |
Br.CN=C(Nc1cccc(C(F)(F)F)c1)SCc1ccc(N=C=S)cc1 | CI | 0 |
Cl.NN=C(Nc1ccccc1)SCc1ccccc1 | CI | 0 |
O=[N+]([O-])c1ccc2nc(Nc3ccccc3)c(Nc3ccccc3)nc2c1 | CI | 0 |
Cc1ccc2nc(Nc3ccccc3C)c(Nc3ccccc3C)nc2c1 | CI | 0 |
c1ccc(N=c2sc3ccccc3nc2Nc2ccccc2)cc1 | CI | 0 |
CCOC(=O)c1ccc(N=c2sc3ccccc3nc2Nc2ccc(C(=O)OCC)cc2)cc1 | CI | 0 |
c1ccc(N=C2SC(=NNc3ccccc3)SC2=Nc2ccccc2)cc1 | CI | 0 |
CN(C)c1ccc(NN=C2SC(=Nc3ccccc3)C(=Nc3ccccc3)S2)cc1 | CI | 0 |
COc1ccc(N=C2C(=Nc3ccc(OC)cc3)N(c3ccc(N(C)C)cc3)C(=S)N2c2ccc(OC)cc2)cc1 | CI | 0 |
COc1ccc(N=C2C(=Nc3ccc(OC)cc3)N(c3ccccc3[N+](=O)[O-])C(=S)N2c2ccc(OC)cc2)cc1 | CI | 0 |
COc1ccc(N=C2C(=Nc3ccc(OC)cc3)N(S(=O)(=O)c3ccccc3)C(=S)N2c2ccccc2)cc1 | CI | 0 |
COc1ccc(N=C2C(=Nc3ccc(OC)cc3)N(S(=O)(=O)c3ccccc3)C(=S)N2c2ccc(OC)cc2)cc1 | CI | 0 |
CCOC(=O)CCN1C(=O)C(=O)N(c2ccc(OC)cc2)C1=S | CI | 0 |
O=C1NC(=S)N(c2ccccc2)C1=O | CI | 0 |
Cn1c(=Nc2ccc(Cl)cc2)sc2ccccc21 | CI | 0 |
Cn1c(=Nc2ccccc2[N+](=O)[O-])sc2ccccc21 | CI | 0 |
C1=C(N2CCOCC2)C(=C2SC(=Nc3ccccc3)C(=Nc3ccccc3)N2c2ccccc2)CC1 | CI | 0 |
Cc1ccc(N=C2SC(=C3CCC=C3N3CCOCC3)N(c3ccc(Cl)cc3)C2=Nc2ccc(C)cc2)cc1 | CI | 0 |
S=C(C=C1SC(=Nc2ccccc2)C(=Nc2ccccc2)N1c1ccccc1)Nc1ccccc1 | CI | 0 |
CCOC(=O)c1ccc(N=C2SC(=CC(=S)Nc3ccccc3)N(c3ccccc3)C2=Nc2ccc(C(=O)OCC)cc2)cc1 | CI | 0 |
CCOC(=O)C(C(=O)OCC)=C1SC(=Nc2ccccc2)C(=Nc2ccccc2)N1c1ccccc1 | CI | 0 |
N#CC(C#N)=C1SC(=Nc2ccccc2)C(=Nc2ccccc2)N1c1ccccc1 | CI | 0 |
CN(C)C(=O)N=C1SC(=Nc2ccccc2)C(=Nc2ccccc2)N1c1ccc([N+](=O)[O-])cc1 | CI | 0 |
CN(C)C(=S)N=C1SC(=Nc2ccccc2)C(=Nc2ccccc2)N1c1ccc([N+](=O)[O-])cc1 | CI | 0 |
O=S(=O)(N=C1SC(=Nc2ccccc2)N(c2ccccc2)C1=NS(=O)(=O)c1ccccc1)c1ccccc1 | CI | 0 |
COc1ccc(N2C(=Nc3ccccc3)SC(=NS(=O)(=O)c3ccccc3)C2=NS(=O)(=O)c2ccccc2)cc1 | CI | 0 |
O=c1c(=Cc2ccccc2)sc2n1C(c1ccccc1)C1(O)CCCCC1N=2 | CI | 0 |
COc1ccc(C=c2sc3n(c2=O)C(c2ccccc2)C2(O)CCCCC2N=3)cc1 | CI | 0 |
CCOC(=O)CC(=O)Nc1cccc2sc3ncccc3c(=O)c12 | CI | 0 |
Cc1ccnc2sc3ccccc3c(=O)c12 | CI | 0 |
COc1c2c3c4c(c(OC)c(=O)c5c(O)cc(OC)c(c6c(OC)cc(O)c(c1=O)c63)c54)C(C(C)O)C2C(C)=O | CI | 0 |
COc1c2c3c4c(c(OC)c(=O)c5c(O)cc(OC)c(c6c(OC)cc(O)c(c1=O)c63)c54)C(C(C)O)C2C(C)O | CI | 0 |
NC(=O)OCc1c(-c2ccccc2)nn(-c2ccccc2)c1COC(N)=O | CI | 0 |
ClCc1c(-c2ccccc2)nn(-c2ccccc2)c1CCl | CI | 0 |
COc1cc2ccc1OCc1cccc(n1)COc1ccc(cc1OC)C=NCCNCCN=C2 | CM | 1 |
C1=NCCNCCN=Cc2ccc(cc2)OCc2cccc(n2)COc2ccc1cc2 | CI | 0 |
c1ccc(N=C(Nc2ccccc2)N2CCCCC2)cc1 | CI | 0 |
CCN(CC)CCN(C(=Nc1ccccc1)N1CCCCC1)c1ccccc1 | CI | 0 |
c1ccc(N=C(Nc2ccccc2)N2CCCC2)cc1 | CI | 0 |
CN(C)CCN(C(=Nc1ccccc1)N1CCCC1)c1ccccc1 | CI | 0 |
Cl.NC1c2c(Br)sc(Br)c2C(O)C1O | CI | 0 |
Cl.NC1CC(N)c2c(Cl)sc(Cl)c21 | CI | 0 |
O=C1CCC2(c3ccc(Cl)cc3)SCCN12 | CI | 0 |
COc1ccc(C23CCC(=O)N2CCS3)cc1 | CI | 0 |
N=c1ccn(C2CC(F)C(CO)S2)c(=O)[nH]1 | CI | 0 |
N=c1ccn(C2SC(CO)CC2F)c(=O)[nH]1 | CI | 0 |
Cn1cc(NC(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)Nc5ccc(S(=O)(=O)O)c6cc(S(=O)(=O)O)ccc56)n(C)c4)n(C)c3)n(C)c2)cc1C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3ccc(S(=O)(=O)O)c4cc(S(=O)(=O)O)ccc34)n(C)c2)n(C)c1.[NaH] | CA | 1 |
Cn1cc(NC(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)Nc5ccc(P(=O)(O)O)c6cc(P(=O)(O)O)ccc56)n(C)c4)n(C)c3)n(C)c2)cc1C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3ccc(P(=O)(O)O)c4cc(P(=O)(O)O)ccc34)n(C)c2)n(C)c1.[NaH] | CA | 1 |
Cl.N=C(N)NN=Cc1c(-c2ccc(Cl)cc2)nc2n1CCS2 | CI | 0 |
Cc1ccc(-c2nc3n(c2C=NNC(=N)N)CCS3)cc1.Cl | CI | 0 |
S=C(NCc1ccccn1)NN=Cc1ccccn1 | CI | 0 |
Cc1cccc(C=NNC(=S)NCc2ccccn2)n1 | CI | 0 |
CC1(C)OC2Cn3c(c(C#N)c4ccccc43)C2O1 | CI | 0 |
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