smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CC1(C)C(=O)N2C(=O)CC(=O)N2C1=O | CI | 0 |
CC(=O)C1CCN(c2ccccc2)C1 | CI | 0 |
Cc1cc(N2CCCC2)c([N+](=O)[O-])cc1[N+](=O)[O-] | CI | 0 |
CC=C(CCC1NCCC2c3ccccc3NC12)[Si](C)(C)C | CI | 0 |
CC(=O)N1CC2Nc3ccccc3C2CC1CO | CI | 0 |
CC(=O)OCCC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C)(C)O | CI | 0 |
COCCOCOC(C)(C)C(CCOC(C)=O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C | CI | 0 |
CN(C)CCSc1cc(-c2ccccc2)c2ccccc2n1.Cl | CI | 0 |
Cc1cc2c(-c3ccccc3)cc(O)nc2cc1N | CI | 0 |
CC1CCP(=O)(c2ccccc2)C1 | CI | 0 |
CC(=O)OCC1C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)P1(=O)c1ccccc1 | CI | 0 |
CC1=C[P+](Cc2ccccc2)(c2ccccc2)CC1.[Br-] | CI | 0 |
CC1=C[P+](Cc2ccccc2)(c2ccccc2)CC1.[I-] | CI | 0 |
CC(C)(C)C1CCP(=O)(c2ccccc2)CC1 | CI | 0 |
O=P1(c2ccccc2)CCCCC1 | CI | 0 |
CC(=O)OCC1OC(Nc2[nH]c(=O)n(C)c(=O)c2N=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
CC(=O)OCC1OC(Nc2cc(=O)n(C)c(=O)[nH]2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
CC1=C(C(=O)Nc2ccc(Cl)c(C(=O)OC(C)C)c2)SCCO1 | CA | 1 |
CC1=C(C(=O)N(C)c2ccc(Cl)c(C(=O)OC(C)C)c2)SCCO1 | CI | 0 |
COc1ccc(N2C(=O)C3CSCN3C2=O)cc1 | CI | 0 |
COC(=O)C1SCC2C(=O)N(c3ccccc3)C(=O)N21 | CI | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4ncccc34)cc2)n1 | CI | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccc(Cl)cc4nc4ncccc34)cc2)n1 | CI | 0 |
NS(=O)(=O)c1ccc(Nc2c3ccccc3nc3ncccc23)cc1 | CI | 0 |
NS(=O)(=O)c1ccc(Nc2c3ccc(Cl)cc3nc3ncccc23)cc1 | CI | 0 |
CC(C)CC(NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)CNC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CO)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)CN)C(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(O)cc1)C(N)=O | CI | 0 |
CCCCCCCCCCCCCC(=O)NCC(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NCC(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(O)cc1)C(N)=O)C(C)C | CI | 0 |
c1ccc(-c2ccccn2)nc1 | CI | 0 |
Oc1cccc(-c2cccc(O)n2)n1 | CI | 0 |
CSc1nc(=N)n(C(=O)c2ccccc2Br)[nH]1 | CI | 0 |
CSc1nc(=N)n(C(=O)c2ccc([N+](=O)[O-])cc2)[nH]1 | CI | 0 |
COc1cccc2c1OC(=O)C(S(=O)(=O)c1ccccc1)C2 | CI | 0 |
COc1ccc2c(c1)OC(=O)C(S(=O)(=O)c1ccccc1)C2 | CI | 0 |
O=C1Oc2ccccc2CC1C(=O)c1ccc(Cl)cc1 | CI | 0 |
O=C1Oc2ccccc2CC1C(=O)c1ccc([N+](=O)[O-])cc1 | CI | 0 |
Cc1c2oc(=O)cc(-c3ccccc3)c2cc2c(=O)ccoc12 | CI | 0 |
O=c1cc(-c2ccccc2)c2cc3c(=O)ccoc3cc2o1 | CI | 0 |
CC(C)(Br)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 | CI | 0 |
O=C(CCl)N1CCN(C(c2ccccc2)c2ccccc2)CC1 | CI | 0 |
O=C1NC(=O)c2c1c1cnn(-c3ccccc3)c1n1cccc21 | CI | 0 |
CN(C)CCN1C(=O)c2c(c3cccn3c3c2cnn3-c2ccccc2)C1=O | CI | 0 |
CC(=O)[OH+][Zn-2]12[OH+]c3c(C)ncc(CO)c3C=[N+]1[N-]C(N)=[S+]2 | CI | 0 |
CSC1=[S+][Zn-2]2([OH+]C(C)=O)[OH+]c3c(C)ncc(CO)c3C=[N+]2[N-]1 | CM | 1 |
CN(CCC(N)CC(=O)NC1C=CC(n2ccc(=N)[nH]c2=O)OC1C(=O)O)C(=N)N | CI | 0 |
CN(CCC(N)CC(=O)NC1C=CC(n2ccc(=N)[nH]c2=O)OC1C(=O)O)C(=N)N.Cl | CI | 0 |
CC(C)(C)[Si](C)(C)OCC1CCC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)O1 | CI | 0 |
O=C(Nc1ncnc2c1ncn2C1OC(CO)CC1F)c1ccccc1 | CI | 0 |
COCOc1c(OC)c(C2(O)C(=O)N(C)c3ccccc32)c(OCOC)c(OC)c1C1(O)C(=O)N(C)c2ccccc21 | CI | 0 |
COc1c(OC)c(C2(O)C(=O)N(C)c3ccccc32)c(OC)c(OC)c1C1(O)C(=O)N(C)c2ccccc21 | CI | 0 |
COc1cc2c(c(C3(O)C(=O)N(C)c4ccccc43)c1OC)OCO2 | CI | 0 |
COc1cc2c(c(C3C(=O)N(C)c4ccc(Br)cc43)c1OC)OCO2 | CI | 0 |
CN1CCC23c4c5ccc(O)c4OC2C(=NN=C2CCC4(O)C6Cc7ccc(O)c8c7C4(CCN6C)C2O8)CCC3(O)C1C5 | CI | 0 |
C=CCN1CCC23c4c5ccc(O)c4OC2C(=NN=C2CCC4(O)C6Cc7ccc(O)c8c7C4(CCN6CC=C)C2O8)CCC3(O)C1C5 | CI | 0 |
O=C1Sc2ccccc2C(=O)N2CCCC12 | CI | 0 |
COc1cc2c(cc1OC)C(=O)N1CCCC1C(=O)S2 | CI | 0 |
CC1=CC(O)C(Br)C(C)(C)C12CCC(C)(Cl)C(Br)C2 | CI | 0 |
CC1=CCC(Br)C(C)(C)C12CCC(C)(Cl)C(Br)C2 | CI | 0 |
CC1(Cl)CCC2(CC1Br)C(C)(C)C(Br)=CC1OC12C | CI | 0 |
CC1(Cl)CCC2(CC(Br)=CC3OC32C)CC1Br | CI | 0 |
CC1(C)COC2(C)N(c3ccccc3)C(=O)ON12 | CI | 0 |
CCC12OCC(C)(C)N1OC(=O)N2c1ccccc1 | CI | 0 |
CCCCCC12OCC(C)(C)N1O2 | CI | 0 |
CC1(C)COC2(C)ON12 | CI | 0 |
C[n+]1c(-c2ccc(C=NNC(=O)c3ccc(C(=O)NN=Cc4ccc(-c5cn6ccccc6[n+]5C)cc4)c(O)c3O)cc2)cn2ccccc21.[Br-] | CM | 1 |
C[n+]1c(-c2ccc(C=NNC(=O)c3cc(O)c(C(=O)NN=Cc4ccc(-c5cn6ccccc6[n+]5C)cc4)cc3O)cc2)cn2ccccc21.[Br-] | CI | 0 |
O=[N+]([O-])c1ccc(-c2cn(-c3ccc(Cl)cc3)cn2)cc1 | CI | 0 |
CCOC(=O)c1ccc(-n2cnc(-c3ccc([N+](=O)[O-])cc3)c2)cc1 | CM | 1 |
CSc1nc(=O)n(CCC#N)nc1SC | CI | 0 |
CSc1cnn(CCC#N)c(=O)n1 | CI | 0 |
CCn1cc(C(=O)O)c(=O)c2cc(Cl)c(-n3cccc3)cc21 | CI | 0 |
CCn1cc(C(=O)O)c(=O)c2cc(F)c(-n3cccc3)cc21 | CI | 0 |
CSC(SC)(C(=O)O)c1cc(-c2c(Cl)cccc2Cl)no1 | CI | 0 |
COC(=O)c1onc(-c2c(OC)cc(OC)cc2OC)c1C(=O)OC | CI | 0 |
Cc1cc(=O)oc2ccc3c(=O)ccoc3c12 | CI | 0 |
Cc1c([N+](=O)[O-])c(=O)oc2ccc3c(=O)ccoc3c12 | CI | 0 |
COc1ccc(C2Oc3cc(OC)ccc3C(=O)C2c2ccccc2)cc1 | CI | 0 |
COc1ccc(C2C(=O)c3ccc(OC)cc3OC2c2ccccc2)cc1 | CI | 0 |
O=c1oc2ccccc2c(O)c1C1=NC(=NN=Cc2ccc(Cl)cc2)SC1 | CI | 0 |
CC1SC(=NN=Cc2ccc(Cl)cc2)N=C1c1c(O)c2ccccc2oc1=O | CI | 0 |
Cc1cccc(N2CC3CC4C=CC3(C2)O4)c1 | CI | 0 |
Cc1ccccc1N1CC2CC3C=CC2(C1)O3 | CI | 0 |
COc1ccc2c(c1OC)Oc1c(OC)ccc3c1C(C2)N(C)CC3O | CI | 0 |
COc1ccc2c(c1OC)Oc1c(OC)ccc3c1C(C2)NCC3.Cl | CI | 0 |
CC1=CCCC2C1(C)CCC(C)C2(C)CC1=CC(=O)C=CC1=O | CI | 0 |
CC1=CCCC2C1(C)CCC(C)C2(C)CC1=CC(=O)C(SCC(C)C)=CC1=O | CI | 0 |
COC(=O)C1=CCC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12 | CI | 0 |
OCC1=CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C12 | CI | 0 |
O=[N+]([O-])C=Cc1cc2c(ccc3ccccc32)[nH]1 | CI | 0 |
CCOC(=O)c1cc2c(ccc3ccccc32)[nH]1 | CI | 0 |
CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)OCN1C(=O)C2C3C=CC(C2C1=O)C1C2C(=O)N(COC(=O)C(Cc4ccccc4)NC(=O)OC(C)(C)C)C(=O)C2C31 | CI | 0 |
NC(Cc1ccccc1)C(=O)OCN1C(=O)C2C3C=CC(C2C1=O)C1C2C(=O)N(COC(=O)C(N)Cc4ccccc4)C(=O)C2C31.O=C(O)C(O)C(O)C(O)C(O)CO.[Na]Cl | CI | 0 |
CN1C(c2ccccc2)=C(C#N)C(=O)CC(c2cccs2)N1C | CI | 0 |
CN1NC(c2ccccc2)=C(C#N)C(=O)CC1c1cccs1 | CI | 0 |
C=C1C2CCC3C4(C)CCCC(C)(C(=O)O)C4CCC3(C2)C1OC(C)=O | CM | 1 |
C=C1C2CCC3C4(C)CCCC(C)(C(=O)OC)C4CCC3(C2)C1OC(C)=O | CI | 0 |
CC1=CC2=C(C#N)C(=O)OC2(C)C(c2ccccc2)C1 | CI | 0 |
CC1=CC2=C(C(N)=O)C(=O)OC2(C)C(c2ccccc2)C1 | CI | 0 |
O=c1c2ccccc2sc2cccc(NCCCN3CCN(CCCNc4cccc5sc6ccccc6c(=O)c45)CC3)c12 | CI | 0 |
Cc1ccc(NCCCN2CCN(CCCNc3ccc(C)c4sc5ccccc5c(=O)c34)CC2)c2c(=O)c3ccccc3sc12 | CI | 0 |
N#Cc1c(-c2ccccc2)cn2c1[nH]c(=O)c1ccccc12 | CI | 0 |
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