smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
COc1ccc(CNC(=O)NCn2cc(-c3ccccc3)nn2)cc1 | CI | 0 |
O=C(Cn1cc(-c2ccccc2)nn1)NC1CCCCC1 | CI | 0 |
O=C(Cn1cc(-c2ccccc2)nn1)NC1CCCC1 | CI | 0 |
O=C(NCCn1ccnn1)Nc1ccccc1 | CI | 0 |
Cc1ccc(-n2nnc3c(NNc4ccccc4)nnc(O)c32)cc1 | CI | 0 |
O=[N+]([O-])c1ccc(-n2nnc3c(Nc4ccc(Cl)cc4)nnc(O)c32)cc1 | CI | 0 |
CN1CCN(c2nnc(O)c3c2nnn3C2CCCCC2)CC1 | CI | 0 |
Oc1nnc(NNc2ccccc2)c2nnn(C3CCCCC3)c12 | CI | 0 |
CN1CCN(c2nnc(O)c3c2nnn3Cc2ccccc2)CC1 | CI | 0 |
Oc1nnc(NCCc2ccccc2)c2nnn(Cc3ccccc3)c12 | CI | 0 |
CCCCCCNc1nnc(O)c2c1nnn2Cc1ccccc1 | CI | 0 |
NNC(=O)c1nnn(CCc2ccccc2)c1C(=O)NN | CI | 0 |
COC(=O)c1ccc(OCCn2nnc(C(=O)NN)c2C(=O)NN)cc1 | CI | 0 |
O=S1(=O)OCCOS(=O)(=O)C1Cc1nc2ccccc2[nH]1 | CI | 0 |
CC(C)Oc1cc2c(c3oc(=O)c4c(c13)CCCC4)C(=O)C(C)C(C)O2 | CI | 0 |
CC(=O)Oc1ccn2nc(C)c(Cc3c(C)nn4ccc(OC(C)=O)cc34)c2c1 | CI | 0 |
COc1ccc(P2(=S)Oc3ccc(C(c4ccccc4)(c4ccccc4)c4ccccc4)cc3O2)cc1 | CI | 0 |
COc1ccc(P2(=S)Oc3ccccc3-c3ccccc3O2)cc1 | CI | 0 |
COc1ccc(P2(=S)OCCOP(=S)(c3ccc(OC)cc3)S2)cc1 | CI | 0 |
COc1ccc(P2(=S)OC(C)(C)C(C)(C)O2)cc1 | CI | 0 |
CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)C3CC3C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCN(C)C)n(C)c4)n(C)c3)cn2C)cn1C.Cl | CI | 0 |
O=C1C=CC(=O)C(CNc2ccc(C(=O)OCc3ccccc3)cc2)=C1 | CI | 0 |
O=C(OCc1ccccc1)c1ccc(NCc2cc(O)ccc2O)cc1 | CI | 0 |
Br[Sn]12c3ccccc3CN(Cc3ccccc31)Cc1ccccc12 | CI | 0 |
c1ccc([Sn]23OCCN(CCO2)CCO3)cc1 | CI | 0 |
CC1(C)C2CCC1(CS(=O)(=O)Nc1ccccc1)C(=O)C2 | CI | 0 |
CC12CCC(C(Nc3ccccn3)C1=O)C2(C)C | CI | 0 |
CC(C)(C)OC(=O)NCCC1SC2C=CC1C2 | CI | 0 |
O=C1C(c2ccccc2)=C(c2ccccc2)C1(Cl)Cl | CI | 0 |
CC1(C)C=C(S(=O)(=O)c2ccccc2)Oc2ccccc2O1 | CI | 0 |
O=[N+]([O-])c1ccc(S(=O)(=O)N=[IH2]c2ccccc2)cc1 | CI | 0 |
CC1(C)C2C=C(CCN3CCOCC3)CC1C2 | CI | 0 |
CC[P+](C#Cc1ccccc1)(c1ccccc1)c1ccccc1.[I-] | CI | 0 |
O=P1(c2ccccc2)C(c2ccccc2)=CC=C1c1ccccc1 | CI | 0 |
Cc1ccc2cccc(-c3cccc4ccccc34)c2n1 | CI | 0 |
c1ccc2c(c1)CN1CCCC1CN2 | CI | 0 |
O=C1CC2SC(COCc3ccccc3)(CCN2Cc2ccccc2)C1 | CI | 0 |
c1ccc(COCC23CCN(Cc4ccccc4)C(CC(OCc4ccccc4)C2)S3)cc1 | CI | 0 |
CCOc1cnc(C(O)(c2ccccc2)c2ccccc2)o1 | CI | 0 |
O=c1[nH]nc(-c2ccccc2)n1N=CCCC=Nn1c(-c2ccccc2)n[nH]c1=O | CI | 0 |
Cc1ccc(-c2n[nH]c(=O)n2NC(=O)c2ccccc2C(=O)O)cc1 | CI | 0 |
Cc1ccc(-c2n[nH]c(=O)n2N2C(=O)c3ccccc3C2=O)cc1 | CI | 0 |
Cc1ccc(Cc2n[nH]c(=O)n2-c2ccccc2)cc1 | CI | 0 |
Cc1cc(C)c(C2CNCc3cc4c(cc32)CNCC4c2c(C)cc(C)cc2C)c(C)c1.O=C(O)C(O)c1ccccc1 | CI | 0 |
COc1ccc(N=NC(=O)NC(CC(C)C)C(=O)NC(Cc2ccccc2)C(=O)O)cc1 | CI | 0 |
COc1ccc(N=NC(=O)NC(Cc2ccccc2)C(=O)O)cc1 | CI | 0 |
O=c1[nH]nc(-c2ccccc2)n1N=Cc1ccncc1 | CI | 0 |
O=c1[nH]nc(-c2ccc3ccccc3c2)[nH]1 | CM | 1 |
COC(=O)c1ccccc1C=C1Cc2c(ccc3c2CCC3)C1=O | CI | 0 |
CCn1c2ccccc2c2cc(NC(=O)c3c(C)nc(O)nc3NCCNCCO)ccc21.Cl | CI | 0 |
Cc1nc(O)nc(NCCNCCO)c1C(=O)Nc1cccc2cc3ccccc3cc12 | CI | 0 |
CC(NC(=O)C(Cc1ccc([N+](=O)[O-])cc1)NC(=O)C(N)CCCCN)C(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(N)=O | CI | 0 |
CN(CC(=O)Nc1ccccc1C(=O)O)c1ccccc1 | CI | 0 |
CC12CN3CC(C)(C)[NH+]4C(=O)C(C)(CN5CC(C)(C)[NH+](C1=O)[Ni-2]534)OCCCCCCCCCCOC1(C)CN3CC(C)(C)[NH+]4C(=O)C(C)(CN5CC(C)(C)[NH+](C1=O)[Ni-2]354)OCCCCCCCCCCO2 | CI | 0 |
CC(C)(C)OC(=O)NC(CSCc1ccc(C(=O)c2ccccc2)cc1)C(=O)N1CCN(CCCCN2c3ccccc3Sc3cc(N=[N+]=[N-])ccc32)CC1 | CI | 0 |
[N-]=[N+]=Nc1ccc2c(c1)Sc1ccccc1N2CCCCN1CCN(C(=O)CCNC(=O)Cc2ccc(C(=O)c3ccccc3)cc2)CC1 | CI | 0 |
COC(c1ccsc1)C(C#N)(C#N)N=Cc1ccsc1 | CI | 0 |
O=c1[nH]c2ccccc2c(=O)c2cc3ccccc3cc12 | CI | 0 |
O=C1Cc2cc3ccccc3nc2-c2ccccc2N1 | CI | 0 |
O=c1c2cc([N+](=O)[O-])ccc2n(Cc2ccccc2)n1Cc1ccccc1 | CI | 0 |
COc1ccc(Cn2c3ccc([N+](=O)[O-])cc3c(=O)n2Cc2ccccn2)cc1 | CI | 0 |
COc1nn(Cc2ccccn2)c2ccc([N+](=O)[O-])cc12 | CI | 0 |
COc1ccc(Cn2nc(OCc3ccccn3)c3cc([N+](=O)[O-])ccc32)cc1 | CI | 0 |
O=C(O)C1CSCN1C(=O)C1CCC(=S)N1 | CI | 0 |
O=C1CCC(C(=O)N2CSCC2C(=O)O)N1 | CI | 0 |
COc1ccc(C(NS(=O)(=O)c2ccc(C)cc2)c2c(C(CBr)OC)c3ccccc3n2S(=O)(=O)c2ccccc2)cc1OC | CI | 0 |
O=C1C=CCC(C=CCC(O)CC(O)C=Cc2ccccc2)O1 | CI | 0 |
COc1c(-c2ccc3c(c2)OCO3)oc2cc3c(c(OC)c2c1=O)OCO3 | CI | 0 |
CC(=O)OCC1OC(SC2=NC(=O)CS2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
O=[N+]([O-])C(C(Cl)=C(Cl)Cl)=C(N(Cc1ccccc1)Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1 | CI | 0 |
Cc1cc(C)n(C(=C(C(Cl)=C(Cl)Cl)[N+](=O)[O-])n2nc(C)cc2C)n1 | CI | 0 |
O=C(COc1cc(=O)oc2ccccc12)c1ccccc1 | CI | 0 |
CN1C(=O)CC2CCC(=O)N2c2cccnc21 | CI | 0 |
CN1C(=O)C2CCCC(=O)N2c2cccnc21 | CI | 0 |
CN1C(=O)C2CCC(=O)N2c2cccnc21 | CI | 0 |
Clc1ccc(C2=CCN3CC=C(c4ccc(Cl)cc4)C23)cc1.O=C(O)C=CC(=O)O | CI | 0 |
Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)Cc3ccccc3C2)cc1 | CI | 0 |
c1cc2c(s1)-c1sccc1C21OCCO1 | CI | 0 |
C=C1C(=O)OC2C1CC1OC2C(C)CCCC2(C)OC2CCC1(C)O | CI | 0 |
C=C1C(=O)OC2C1CC1OC2C(C)CCCC(C)C2CCC1(C)O2 | CI | 0 |
OCCN(CCO)CCn1cnc2c(NCc3ccccc3)ncnc21 | CI | 0 |
c1ccc2c3ccn4ccc5c6ccccc6[nH]c5c4c-3nc2c1 | CI | 0 |
COc1cccc(C(=O)NC2C(O)C(CO)OC2n2cnc3c(N)ncnc32)c1 | CI | 0 |
C=C(C(=O)O)C1CCC2(C)CC(O)CC(=C)C2C1 | CI | 0 |
CCOC1=C(c2ccccc2)N2CCCCC2O1 | CI | 0 |
BrC1(c2ccccc2)C[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc21.[Br-] | CI | 0 |
C=C(c1ccccc1)c1ccccc1-c1cc(-c2ccccc2)cc(-c2ccccc2)n1 | CI | 0 |
CCN1C(c2ccccc2)=CC(c2ccccc2)(C(Cl)(Cl)Cl)C=C1c1ccccc1 | CI | 0 |
OC(=[OH+])C1([n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)CC1 | CI | 0 |
COC(=O)c1ccccc1C1CN=NC12Cc1ccc3c(c1C2=O)CCC3 | CI | 0 |
COC(=O)c1ccccc1C1CN=NC12Cc1cc3c(cc1C2=O)CCC3 | CI | 0 |
Cc1n[nH]c(=O)n1C1CCCC1 | CI | 0 |
Cc1n[nH]c(=O)n1-c1cccnc1 | CI | 0 |
CCc1n[nH]c(=O)n1-c1ccncc1 | CI | 0 |
O=c1[nH]nc(-c2ccccc2)n1-c1ccncc1 | CI | 0 |
O=c1[nH]nc(Cc2ccccc2)n1N=Cc1ccncc1 | CM | 1 |
O=c1[nH]nc(-c2ccccc2)n1N=Cc1cccnc1 | CI | 0 |
O=c1[nH]nc(Cc2ccccc2)n1N=Cc1cccnc1 | CM | 1 |
Nn1c(-c2ccccc2)nn(C(=O)c2ccccc2)c1=O | CI | 0 |
COC(=O)C1C2CCC3(C)C(OC(C)=O)CCC3C2CCC1C1(C)SCCS1 | CA | 1 |
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