smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC[N+]1(C)CCC(O)(c2ccc(Cl)cc2)C(C(=O)c2ccc(Cl)cc2)C1.[Br-] | 0 |
CCN1CCC(O)(c2ccc(O)cc2)C(C(=O)c2ccc(O)cc2)C1.Cl | 0 |
Cl.O=C1CCCCCCCCCCC1CN(Cc1ccccc1)Cc1ccccc1 | 0 |
Cl.O=C1CCCCCCCCCCC1CN1CCOCC1 | 0 |
Cl.O=C1CCCCC1CN(Cc1ccccc1)Cc1ccccc1 | 0 |
Cl.O=C1CCCCC1CN1CCOCC1 | 0 |
COc1cc2c(cc1O)C1(Cc3ccc4c(c3C1=O)OCO4)N(C)CC2 | 0 |
CC(=O)OCC1OC(c2c(OC(C)=O)cc(C)c3c(=O)cc(C(C(C)=O)=C(C)O)oc23)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
N=C(N)C1CN(CCc2c[nH]cn2)C(=O)NC1=O | 0 |
c1ccc2c(c1)NC(C1OC3CCCN3C1C1Nc3ccccc3S1)S2 | 0 |
COc1ccc2c(c1O)-c1c(O)cccc1CCN(C)CC2 | 0 |
CC=C1CN2CCC34C5=CC(=O)C(c6cc7c(cc6OC)N(C)C6=C(C(=O)OC)CC8(CC)CCCN9CCC67C98)=CC5=NC23CCC1C4C(=O)OC | 0 |
CC(=O)CC1CCC(=O)C=CC(=O)OC(CC(C)=O)CCC(=O)C=CC(=O)O1 | 0 |
CC(=O)CC1CCC(=O)CCC(=O)OC(CC(C)=O)CCC(=O)CCC(=O)O1 | 1 |
CC(=O)C=CCCC(=O)C=CC(=O)OC(CCC(=O)C=CC(=O)O)CC(C)=O | 0 |
COc1ccc2c(c1OC)C(=O)NC2=Cc1c(CCN(C)C)cc2c(c1OC)OCO2 | 0 |
COc1ccc2c(c1OC)C(=O)N1C2=Cc2c(cc3c(c2OC)OCO3)CC1N(C)C | 0 |
CC1CCCCCC2CC(=O)CC2C(=O)CCC(=O)O1 | 0 |
COC(=O)c1c(C)c2c(c(C)c1O)OC(=O)c1c(C)cc(O)c(C=O)c1O2 | 1 |
Cc1nc2ccccc2c(=O)n1NC(=O)Cc1ccccc1 | 0 |
O=C(Cc1ccccc1)Nn1c(-c2ccccc2)nc2ccccc2c1=O | 1 |
Cc1nc2ccccc2c(=O)n1NC(=O)c1ccc(N)cc1 | 0 |
Nc1ccc(C(=O)Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1 | 0 |
Cc1nc2ccccc2c(=O)n1NC(=O)c1ccccn1 | 0 |
O=C(Nn1c(-c2ccccc2)nc2ccccc2c1=O)c1ccccn1 | 0 |
O=C(Nn1c(-c2ccccc2)nc2ccccc2c1=O)c1ccc(Cl)cc1 | 0 |
Cc1nc2ccccc2c(=O)n1NC(=O)c1ccccc1[N+](=O)[O-] | 0 |
O=C(Nn1c(-c2ccccc2)nc2ccccc2c1=O)c1cccc([N+](=O)[O-])c1 | 0 |
Cc1nc2ccccc2c(=O)n1NC(=O)c1ccccc1O | 0 |
O=C(Nn1c(-c2ccccc2)nc2ccccc2c1=O)c1ccccc1O | 0 |
Cc1nc2ccccc2c(=O)n1NC(=O)c1ccc(CS)cc1 | 0 |
O=C(Nn1c(-c2ccccc2)nc2ccccc2c1=O)c1ccc(CS)cc1 | 0 |
Cc1nc2ccccc2c(=O)n1NC(=O)c1ccc([N+](=O)[O-])cc1 | 0 |
O=C(Nn1c(-c2ccccc2)nc2ccccc2c1=O)c1ccc([N+](=O)[O-])cc1 | 0 |
O=C(Nn1c(-c2ccccc2)nc2ccccc2c1=O)c1ccc(O)cc1 | 0 |
O=C(CNc1ccccc1Cl)Nn1c(-c2ccccc2)nc2ccccc2c1=O | 0 |
O=C(CNc1cccc(Cl)c1)Nn1c(-c2ccccc2)nc2ccccc2c1=O | 0 |
O=C(CNc1ccc(Cl)cc1)Nn1c(-c2ccccc2)nc2ccccc2c1=O | 0 |
O=C(CNc1ccccc1[N+](=O)[O-])Nn1c(-c2ccccc2)nc2ccccc2c1=O | 0 |
O=C(CNc1cccc([N+](=O)[O-])c1)Nn1c(-c2ccccc2)nc2ccccc2c1=O | 0 |
O=C(CNc1ccc([N+](=O)[O-])cc1)Nn1c(-c2ccccc2)nc2ccccc2c1=O | 0 |
COc1cccc(NCC(=O)Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1 | 0 |
COc1ccc(NCC(=O)Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1 | 0 |
O=C(CNc1ccc(Cl)cc1Cl)Nn1c(-c2ccccc2)nc2ccccc2c1=O | 0 |
O=C1C(=Cc2ccccc2)N=C(c2ccccc2)N1n1c(-c2ccccc2)nc2ccccc2c1=O | 0 |
CC1=NC(=Cc2ccccc2O)C(=O)N1n1c(-c2ccccc2)nc2ccccc2c1=O | 0 |
O=C1C(=Cc2ccccc2O)N=C(c2ccccc2)N1n1c(-c2ccccc2)nc2ccccc2c1=O | 0 |
CC1=NC(=Cc2ccc(O)cc2)C(=O)N1n1c(-c2ccccc2)nc2ccccc2c1=O | 0 |
O=C1C(=Cc2ccc(O)cc2)N=C(c2ccccc2)N1n1c(-c2ccccc2)nc2ccccc2c1=O | 0 |
CC1=NC(=Cc2ccc([N+](=O)[O-])cc2)C(=O)N1n1c(-c2ccccc2)nc2ccccc2c1=O | 0 |
CC1=NC(=Cc2ccc(Cl)cc2)C(=O)N1n1c(-c2ccccc2)nc2ccccc2c1=O | 0 |
COc1cc(C=C2N=C(C)N(n3c(-c4ccccc4)nc4ccccc4c3=O)C2=O)cc(OC)c1OC | 0 |
COc1cc(C=C2N=C(c3ccccc3)N(n3c(-c4ccccc4)nc4ccccc4c3=O)C2=O)cc(OC)c1OC | 0 |
CC1=NC(=Cc2cccc(Cl)c2)C(=O)N1n1c(-c2ccccc2)nc2ccccc2c1=O | 0 |
O=C1C(=Cc2cccc(Cl)c2)N=C(c2ccccc2)N1n1c(-c2ccccc2)nc2ccccc2c1=O | 0 |
COc1cccc(C=C2N=C(C)N(n3c(-c4ccccc4)nc4ccccc4c3=O)C2=O)c1 | 0 |
COc1cccc(C=C2N=C(c3ccccc3)N(n3c(-c4ccccc4)nc4ccccc4c3=O)C2=O)c1 | 0 |
O=C1C(=Cc2cccc(O)c2)N=C(c2ccccc2)N1n1c(-c2ccccc2)nc2ccccc2c1=O | 0 |
O=C1C(=Cc2ccccc2[N+](=O)[O-])N=C(c2ccccc2)N1n1c(-c2ccccc2)nc2ccccc2c1=O | 0 |
CC1=NC(=Cc2cc(Br)cc(Br)c2)C(=O)N1n1c(-c2ccccc2)nc2ccccc2c1=O | 0 |
Cc1nn(C(=O)Cc2ccccc2)c2c1C(c1ccccc1)SC(=N)N2 | 1 |
Cc1nn(C(=O)Cc2ccccc2)c2c1C(c1ccccc1O)SC(=N)N2 | 1 |
COc1ccc(C2SC(=N)Nc3c2c(C)nn3C(=O)Cc2ccccc2)cc1 | 1 |
Cc1nn(C(=O)Cc2ccccc2)c2c1C(c1ccc(Cl)cc1)SC(=N)N2 | 1 |
Cc1nn(C(=O)Cc2ccccc2)c2c1C(c1ccc([N+](=O)[O-])cc1)SC(=N)N2 | 1 |
Cc1nn(C(=O)Cc2ccccc2)c2c1C(c1ccc(O)cc1)SC(=N)N2 | 1 |
Cc1nn(C(=O)Cc2ccccc2)c2c1C(c1ccccc1[N+](=O)[O-])SC(=N)N2 | 1 |
COc1cccc(C2SC(=N)Nc3c2c(C)nn3C(=O)Cc2ccccc2)c1 | 1 |
COc1cc(C2SC(=N)Nc3c2c(C)nn3C(=O)Cc2ccccc2)cc(OC)c1OC | 1 |
Cc1nn(C(=O)Cc2ccccc2)c2c1C(c1ccc(N(C)C)cc1)SC(=N)N2 | 1 |
Cc1nn(C(=O)Cc2ccccc2)c2c1C(c1ccc(O)cc1O)SC(=N)N2 | 1 |
Cc1nn(C(=O)Cc2ccccc2)c2c1C(c1ccc(C=Cc3ccccc3)cc1)SC(=N)N2 | 0 |
Cc1nn(C(=O)Cc2ccccc2)c2c1C(c1ccc3ccccc3c1O)SC(=N)N2 | 0 |
COc1cc(C2SC(=N)Nc3c2c(C)nn3C(=O)Cc2ccccc2)ccc1O | 1 |
CC1(C)CC(=O)C(=CNC(=S)c2ccccc2)C(=O)C1 | 0 |
CC(=O)NC1=NC(=O)C(=Cc2ccccc2Cl)N1C | 0 |
CC(=O)C1C(=O)C(=O)N(c2ccccc2)C1=O.[NaH] | 0 |
CC(=O)C1C(=O)C(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O.[NaH] | 0 |
COc1ccc(OC)c(C=C2C(=O)N=C(NC(C)=O)N2C)c1 | 0 |
CC(=O)C1C(=O)C(=O)N(c2ccc([N+](=O)[O-])cc2Cl)C1=O.[NaH] | 0 |
CC(=O)C1C(=O)C(=O)N(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1=O.[NaH] | 0 |
CC1(C)CC(=O)C(=CNC(N)=S)C(=O)C1 | 0 |
CC(=O)C1C(=O)C(=O)N(c2cccc([N+](=O)[O-])c2)C1=O.[NaH] | 0 |
CC(=O)NC1=NC(=O)C(=Cc2ccc(Cl)cc2Cl)N1C | 0 |
Cc1ccc(S(=O)(=O)NN=CC=NNS(=O)(=O)c2ccc(C)cc2)cc1 | 0 |
Cn1c(NN)nc2ccccc2c1=O | 0 |
CC(=O)C1C(=O)C(=O)N(c2ccc(Br)cc2)C1=O.[NaH] | 0 |
CCOc1ccccc1C=C1NC(=O)N(C=C2C(=O)Oc3ccccc3C2=O)C1=O | 0 |
COc1cccc(C=C2Sc3scc(-c4ccccc4)[n+]3C2=O)c1O.[Cl-] | 0 |
O=C1C(=Cc2ccc(Cl)cc2Cl)Sc2scc(-c3ccc(O)c(O)c3)[n+]21.[Cl-] | 0 |
CC(=O)NNC(=S)NC=C1C(=O)Oc2ccccc2C1=O | 0 |
COc1cccc(CC2C(=O)N=C(NC(C)=O)N2C)c1OC(C)=O | 0 |
CC1(C)CC(=O)C(=CNC(=O)c2ccncc2)C(=O)C1 | 0 |
COc1ccccc1C=C1Sc2scc(CC(=O)Nc3ccccc3)[n+]2C1=O.[Br-] | 0 |
Cc1ccc2c(c1)[nH]c(=S)n2C=C1C(=O)Oc2ccccc2C1=O | 0 |
CC(=O)CCn1c(=S)sc2ccccc21 | 0 |
CCOC(=O)Cc1csc2[n+]1C(=O)C(=Cc1cccc(Cl)c1Cl)S2.[Cl-] | 0 |
CCOc1ccc(C=C2NC(=S)N(C=C3C(=O)Oc4ccccc4C3=O)C2=O)cc1 | 0 |
O=C1C(=Cc2ccc(Cl)cc2Cl)Sc2scc(-c3cccc([N+](=O)[O-])c3)[n+]21.[Cl-] | 0 |
COc1ccccc1C=C1Sc2scc(-c3cccc([N+](=O)[O-])c3)[n+]2C1=O.[Cl-] | 0 |
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