smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
C=C1CC(CN2CCC(=O)NC2=O)(c2ccccc2)OC1=O | CI | 0 |
CC(C)=CCN1CCCn2c(=S)[nH]c3cccc(c32)C1 | CI | 0 |
C=CCC1(CC(=O)O)CC=CCC12OCCO2 | CI | 0 |
C=CC1C2CCC3=CC(=O)CCC3C2CCC1(C)C(=O)O | CI | 0 |
C=CCC12CC(C=CC13OCCO3)OC(O)C2C | CI | 0 |
CCOC(=O)c1cc2c(nc1N)C(=O)CCC2 | CI | 0 |
CCOC(=O)c1cc2c(nc1N)C(=O)CCCC2 | CI | 0 |
c1cnc2c(c1)CCc1cc3cccnc3nc1-2 | CI | 0 |
CCOC(=O)c1cc2c(nc1NCc1ccc(OC)c(OC)c1)C(=Cc1ccccc1)CCCC2 | CI | 0 |
CCOC(=O)c1cc2c(nc1N)C(=Cc1ccccc1)CCCC2 | CI | 0 |
CCOC(=O)c1cc2c(nc1NCc1ccccc1)C(=O)CCCC2 | CI | 0 |
O=C(C=CNC(=O)OCc1ccccc1)OCc1ccccc1 | CI | 0 |
CC(C)(C)OC(=O)NC(Cc1ccccc1)NC(=O)NC(=O)OCc1ccccc1 | CI | 0 |
CC(C)(C)OC(=O)NC(Cc1ccccc1)OCc1ccccc1 | CI | 0 |
CC(NC(=O)C(CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)c1ccccc1 | CI | 0 |
O=C(CC(NC(=O)OCc1ccccc1)C(=O)NC1Cc2ccccc2C1=O)OCc1ccccc1 | CI | 0 |
O=C(CC(NC(=O)OCc1ccccc1)C(=O)NC1Cc2ccccc2OC1=O)OCc1ccccc1 | CI | 0 |
CC(NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)C(=O)NCC(=O)ON1C(=O)CCC1=O | CI | 0 |
O=C(NC1CCC(=O)N1C(=O)OCc1ccccc1)OCc1ccccc1 | CI | 0 |
COC(=O)C(Cc1ccccc1)C(=O)NC(CNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 | CI | 0 |
O=C1c2ccccc2C(=O)N1CC(CN1C(=O)c2ccccc2C1=O)(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 | CI | 0 |
O=C(NCC(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1 | CI | 0 |
COC(=O)C(Cc1ccccc1)NC(=O)C(CNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 | CI | 0 |
Oc1ccc(Cl)cc1CN1CCN(Cc2cc(Cl)ccc2O)C1 | CI | 0 |
COc1cccc(C(NC2=NCCC=N2)c2cc3c(cc2O)OCO3)c1O | CI | 0 |
CC1=[N+]2[N-]C(N(C)C)=[S+][Cu-3]23[O+](c2ccccc21)[Cu-3]12[S+]=C(N(C)C)[N-][N+]1=C(C)c1ccccc1[O+]32 | CI | 0 |
CC(=NNC(=S)NCCCCNC(=S)NN=C(C)c1ccccn1)c1ccccc1 | CI | 0 |
CC(=NNC(=S)NCCCNC(=S)NN=C(C)c1ccccn1)c1ccccn1 | CI | 0 |
CC1C(c2ccccc2)[OH+][B-](c2ccccc2)(c2ccccc2)N1C | CI | 0 |
c1ccc([B-]2(c3ccccc3)NCCC[OH+]2)cc1 | CI | 0 |
CC(NC1=CC(=O)C(NC(C)C(O)c2ccccc2)=CC1=O)C(O)c1ccccc1 | CI | 0 |
CC1C(c2ccccc2)[OH+][B-](c2ccccc2)(c2ccccc2)[N+]1(C)C | CI | 0 |
c1ccc([B-]2(c3ccccc3)[OH+]CCc3cccc[n+]32)cc1 | CI | 0 |
O=C1[OH+][B-](c2ccccc2)(c2ccccc2)N2CCCC12 | CI | 0 |
CC(=O)OCC1CC(n2cc(C)c(=O)[nH]c2=O)=NO1 | CI | 0 |
Cc1cn(C2CC([N+](=O)[CH-]c3ccccc3)C(CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O | CI | 0 |
COC1C(C(=NO)n2cnc3c(Cl)ncnc32)OC2OC(C)(C)OC21 | CI | 0 |
C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12.O=S(=O)(O)O | CI | 0 |
[N-]=[N+]=C1CNC(=O)NC1=O | CI | 0 |
OC1NC2CC3NC(O)C(O)NC3CC2NC1O | CI | 0 |
CC1(O)CC(=O)c2c(cc3ccc(-c4c5c(c(O)c6c(O)cccc46)C(=O)CC(C)(O)C5)c(O)c3c2O)C1 | CI | 0 |
Cc1ccc(S(=O)(=O)Oc2nc3nc4ccccc4nc3nc2OS(=O)(=O)c2ccc(C)cc2)cc1 | CI | 0 |
Cl.NC1CCC(C(=O)C2CCC(O)CC2O)CC1 | CI | 0 |
CCN1c2nc3ccccc3nc2N(CC)c2nc3ccccc3nc21 | CI | 0 |
O=c1c2ccccc2c2cc3ccc4c(=O)c5ccccc5c5cc6ccc1c2c6c3c45 | CI | 0 |
Cc1ccc(S(=O)(=O)Oc2nc3ccccc3nc2N(S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)Oc2nc3ccccc3nc2OS(=O)(=O)c2ccc(C)cc2)cc1 | CI | 0 |
NC1CC2NC3CCCCC3NC2CC1N | CI | 0 |
CC(=O)OCC1OC(n2c3c(c(-c4ccco4)c(C#N)c2=S)CCC3)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
Cc1ccc(C(=O)C2C=C(c3ccc(C)cc3)SC3C=CCC32)cc1 | CI | 0 |
O=[N+]([O-])c1cccc2c(O)nc3nccnc3c12 | CI | 0 |
CN(C)c1cc[n+](-c2nc([N-]C(=O)C(F)(F)F)nc3c2ncn3C2CC(O)C(CO)O2)cc1 | CI | 0 |
Cc1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(NN=C4SCC(=O)N4C)ncnc32)cc1 | CI | 0 |
Cc1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(NNC(=S)NCc4ccccc4)ncnc32)cc1 | CI | 0 |
Cc1ccc(-n2cnc3c(NN=C4SCC(=O)N4c4ccccc4)ncnc32)cc1 | CI | 0 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(CCCP(=O)(c5ccccc5)c5ccccc5)CCC4(C)C3CCC12C | CI | 0 |
COC1=CC2=CCC3C(CCC4(C)C(C(C)=O)CCC34)C2(C)CC1 | CI | 0 |
CC(C)CCCC(C)C1CCC2C3CC(=CC#N)C4CCCCC4(C)C3CCC12C | CI | 0 |
CC12CCC3C(CCC4CC(=CC#N)CCC43C)C1CCC2=CC#N | CI | 0 |
CC1CCC(O)C=CC(=O)OC(C)C(O)C=CC(=O)O1 | CI | 0 |
O=C(C=C(N=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1 | CI | 0 |
Cl.O=[N+]([O-])c1cccc2nc3ccccc3c(NCCC[N+]3([O-])CCCCC3)c12 | CI | 0 |
Cl.O=[N+]([O-])c1cccc2nc3ccccc3c(NCCCN3CCCCC3)c12 | CI | 0 |
CC1Cc2c(-c3ccc(O)c4ccccc34)c(O)cc(O)c2C(C)N1 | CI | 0 |
Nc1ccc(C=Cc2ccc(NCc3c(O)cc(O)cc3C(=O)O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[NaH] | CM | 1 |
CC(=O)OCC1OC(n2c3c(c(-c4cccc5ccccc45)c(C#N)c2=S)CCCC3)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
CC1NC(=O)C2CCCN2C(=O)C(C(C)C)OC1=O | CI | 0 |
O=C1NN(Cc2ccccc2)C(=O)N2CCCC12 | CI | 0 |
CC1OC2(O)C3CCCN3C(=O)N(Cc3ccccc3)N2C1=O | CI | 0 |
O=C(Cc1ccccc1)NC1COC(=O)C2CCCN2C(=O)C2CCCN2C1=O | CI | 0 |
O=C1c2ccccc2NC(=O)C2C1C(c1ccccc1)CC2(O)c1ccccc1 | CI | 0 |
O=C1CC(=Cc2ccccc2)C(=O)c2ccccc2N1 | CI | 0 |
O=C1CSC(=O)C1=CNNc1nc2ccccc2o1 | CI | 0 |
CCOC(=O)c1c(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)nnc(-c2ccccc2)c1-c1ccccc1 | CI | 0 |
CC(C)CNC(=O)c1c(NC(=O)c2ccccc2)sc2[nH]c(=O)n(-c3ccccc3)c(=O)c12 | CI | 0 |
O=C1CCCSC(=O)N1Cc1ccccc1 | CI | 0 |
CN(C)N1C(=O)SC(=Cc2ccc([N+](=O)[O-])cc2)C1=O | CI | 0 |
CC1=C(C#N)C2C(=C(C)N1)C(=N)Nc1ccccc12 | CI | 0 |
CC1(C)CCOC(=O)C(Cl)CC1Cl | CI | 0 |
COC(=O)C(NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(OC(=O)C1CCCN1S(=O)(=O)c1ccccc1)C(=O)OC | CI | 0 |
Cc1ccc(-c2c3ccc(n3)c(-c3ccc(C)cc3)c3ccc([nH]3)c(-c3ccc(OCC4COC(C)(C)O4)cc3)c3ccc(n3)c(-c3ccc(C)cc3)c3ccc2[nH]3)cc1 | CI | 0 |
CN(C)c1ccc(NC2=NC(=Nc3ccccc3)C(=Nc3ccccc3)S2)cc1 | CI | 0 |
CCOC(=O)c1ccc(N=C2Sc3nc4ccccc4n3C2=Nc2ccc(C(=O)OCC)cc2)cc1 | CI | 0 |
O=C1NC(=O)C2C(OCC3OC2C(O)C3O)C1OCC1CCCCC1 | CI | 0 |
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1N=NNCCCc1ccccc1 | CI | 0 |
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1N=NNCCc1ccccc1 | CI | 0 |
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1OCC1CCCCC1 | CI | 0 |
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1OCC=CCc1ccccc1 | CI | 0 |
CC1=CC(=O)C(=C(C)C)CC1 | CI | 0 |
O=C1CC(c2ccccc2)S(=O)(=O)c2ccccc2N1 | CI | 0 |
S=C1CCSc2c(ccc3ccccc23)N1 | CI | 0 |
S=C1Nc2cnc3ccccc3c2SC1c1ccccc1 | CI | 0 |
S=C1CSc2c(cnc3ccccc23)N1 | CI | 0 |
S=C1CSc2c(ccc3ccccc23)N1 | CI | 0 |
S=C1C=C(c2ccccc2)Sc2ccccc2N1 | CI | 0 |
O=S1(=O)c2ccccc2NC(=S)CC1c1ccccc1 | CI | 0 |
O=C1CC(c2ccccc2)S(=O)c2ccccc2N1 | CI | 0 |
[O+]#C[Mo+]1234(C#[O+])(C#[O+])([Mo+]5678(C#[O+])(C#[O+])(C#[O+])C9=C5[C-]6C7=C98)C5=C1[C-]2C3=C54 | CI | 0 |
Cc1ccc(-n2cc(-c3ccc(Cl)cc3)c3c2N=CN2N=C(c4ccco4)NC32)cc1 | CI | 0 |
Cc1ccc(-n2cc(-c3ccc(Cl)cc3)c3c2N=CN2N=C(c4cccs4)NC32)cc1 | CI | 0 |
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