smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
COC(=O)C1=CCC(n2cnc3c(Cl)nc(N)nc32)CC1 | 0 |
Nc1nc(Cl)c2ncn(C3CC=C(CO)CC3)c2n1 | 0 |
O=C(O)CCC1(C(=O)O)NC(C(=O)O)Cc2nc[nH]c21 | 0 |
NC(=O)CCC1NCC(C(O)C(O)C(O)CO)OC1=O | 0 |
CC=CC#CC#CC(O)C(O)C=CCCCO | 0 |
CC=CC#CC#CC(O)C(C=CCCCO)OC1OC(CO)C(O)C(O)C1O | 0 |
O=C(O)c1nn(-c2ccccn2)c(O)c1N=Nc1ccc(C=Cc2ccc(N=Nc3c(C(=O)O)nn(-c4ccccn4)c3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[NaH] | 0 |
CC(=O)c1cc(N=Nc2ccc(C=Cc3ccc(N=Nc4cc(O)c5ncccc5c4C(C)=O)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c(O)c2ncccc12.[NaH] | 0 |
O=C(c1ccccc1)c1cc(N=Nc2ccc(C=Cc3ccc(N=Nc4cc(C(=O)c5ccccc5)c5cccnc5c4O)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c(O)c2ncccc12.[NaH] | 0 |
O=C(Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1)Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1.[NaH] | 1 |
Cc1ccc(C2(C)NC(=S)N(NC(N)=S)C2=S)cc1 | 0 |
C=C1C2CCC(C)(C)C1CCC(=O)C2C(=O)OC | 0 |
CC1CC(C)c2c(O)c3c(c(O)c2N1)C(=O)c1ccccc1C3=O | 0 |
CCOC(=O)C(C(CC(=O)OC)NC(=O)OCc1ccccc1)C1(C)OCCO1 | 0 |
COC(=O)CC(NC(=O)OCc1ccccc1)C(C(C)=O)C(=O)OCc1ccccc1 | 0 |
COC(=O)CC(NC(=O)OCc1ccccc1)C(C(=O)OCc1ccccc1)C1(C)OCCO1 | 0 |
COC(=O)CC1NC(=O)C1C1(C)OCCO1 | 0 |
COC(=O)CC(NC(=O)OCc1ccccc1)C(C(=O)OCc1ccccc1)C(C)(OC)OC | 0 |
COC(=O)CC1NC(=O)C1C(C)(OC)OC | 1 |
COC(=O)CC1NC(=O)C1C(C)O | 0 |
C=CN1C(=O)OCC1c1ccccc1 | 0 |
COC(=O)CC(C(C(=O)OC)C(=O)OC)N1C(=O)OCC1c1ccccc1 | 0 |
COC(=O)CC(C(C(C)=O)C(=O)OCc1ccccc1)N1C(=O)OCC1c1ccccc1 | 0 |
COC(=O)CC(C(C(=O)OCc1ccccc1)C(C)O)N1C(=O)OCC1c1ccccc1 | 0 |
C=CN1C(=O)OC(c2ccccc2)C1c1ccccc1 | 0 |
COC(=O)CC(C(C(=O)OC)C(=O)OC)N1C(=O)OC(c2ccccc2)C1c1ccccc1 | 0 |
COC(=O)CC(C(C(C)=O)C(=O)OCc1ccccc1)N1C(=O)OC(c2ccccc2)C1c1ccccc1 | 0 |
COC(=O)CC(C(C(=O)OCc1ccccc1)C(C)O)N1C(=O)OC(c2ccccc2)C1c1ccccc1 | 0 |
CC(C)C1CNC2N1C(=O)C2(C)OCc1ccccc1 | 0 |
COC1(C)CNCC(C)(C)NC(=O)C(C)(OC)CNCC(C)(C)NC1=O | 0 |
CC1(C)CNCC(C)(OCc2ccccc2)C(=O)NC(C)(C)CNCC(C)(OCc2ccccc2)C(=O)N1 | 1 |
CC(C)C1CN(C(=O)OCc2ccccc2)C2N1C(=O)C2(C)OCc1ccccc1 | 0 |
CC1(OCc2ccccc2)C(=O)N2C1NCC2(C)C | 0 |
COC1(C)C(=O)N2C1N(C(C)=O)CC2(C)C | 0 |
COC1(C)C(=O)N2C1N(C(=O)OC(C)(C)C)CC2(C)C | 0 |
CC(C)(C)OC(=O)N1CC(C)(C)N2C(=O)C3(CCCO3)C12 | 0 |
COC1(C)C(=O)N2C1N(C(=O)OCc1ccccc1)CC2(C)C | 0 |
CC1(OCc2ccccc2)C(=O)N2C1N(C(=O)OCc1ccccc1)CC2(C)C | 0 |
CC1NC(=O)c2cc(O)nc(O)c21 | 0 |
CC1c2c(cc(O)nc2O)C(=O)N1Cc1ccccc1 | 0 |
CC1NC(=O)c2cc(O)n(C)c(=O)c21 | 0 |
CC1c2c(cc(O)n(C)c2=O)C(=O)N1Cc1ccccc1 | 0 |
CC1c2c(cc(O)nc2O)C(=O)N1C | 0 |
CC1c2c(cc(O)n(C)c2=O)C(=O)N1C | 0 |
CCC1c2c(cc(O)nc2O)C(=O)N1C | 0 |
CCC1c2c(cc(O)nc2O)C(=O)N1Cc1ccccc1 | 0 |
CC(=O)Oc1cc2c(c(=O)n1C)C(C)N(C)C2=O | 0 |
CCN1C(=O)c2cc(O)nc(O)c2C1C | 0 |
O=c1cc(-c2ccccc2)oc2cc(OCCSCCCCCCCCCCSCCOc3ccc4c(=O)cc(-c5ccccc5)oc4c3)ccc12 | 0 |
O=c1cc(-c2ccccc2)c2cc3c(=O)ccoc3cc2o1 | 0 |
Cc1c(NC(=O)C(C)(C)Br)c(=O)oc2c(C)c3occc(=O)c3cc12 | 0 |
Cc1nc([N+](=O)[O-])cn1CC(=N)N.Cl | 0 |
O=c1cc(-c2ccccc2)oc2cc(OCCCCCCCCCCOc3ccc4c(=O)cc(-c5ccccc5)oc4c3)ccc12 | 0 |
Cc1cc(=O)oc2cc(OCCCOc3ccc4c(C)cc(=O)oc4c3)ccc12 | 0 |
CCOC(=O)C(C)(C)Oc1ccc2c(=O)cc(-c3ccc(Cl)cc3)oc2c1 | 0 |
O=C(c1ccc(Cl)cc1)c1ccc(OCCCOc2ccc(C(=O)c3ccc(Cl)cc3)cc2)cc1 | 0 |
O=C(c1ccc(Cl)cc1)c1ccc(OCCCOc2ccc(C(=O)c3ccc(Cl)cc3)cc2Cl)c(Cl)c1 | 0 |
O=C(C=Cc1ccc(OCCCOc2ccc(C=CC(=O)c3ccccc3)cc2)cc1)c1ccccc1 | 0 |
O=C(C=Cc1ccc(OCCCOc2ccc(C=CC(=O)c3ccc(Cl)cc3)cc2)cc1)c1ccc(Cl)cc1 | 0 |
O=c1cc(-c2ccccc2)oc2cc(OCCCOc3ccc4c(=O)cc(-c5ccccc5)oc4c3)ccc12 | 0 |
O=c1cc(-c2ccc(Cl)cc2)oc2cc(OCCCOc3ccc4c(=O)cc(-c5ccc(Cl)cc5)oc4c3)ccc12 | 0 |
CCOC(=O)C(C)(C)Oc1ccc(C=CC(=O)c2ccc(Cl)cc2)cc1 | 0 |
CCOC(=O)C(C)(C)Oc1ccc2c(C)c(-c3ccc(Cl)cc3)c(=O)oc2c1 | 0 |
CCOC(=O)C(C)(C)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1 | 0 |
CCOC(=O)C(C)(C)Oc1ccc2c(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)c(=O)oc2c1 | 0 |
CCOC(=O)C(C)(C)Oc1ccc2c(-c3ccc(Cl)cc3)cc(=O)oc2c1 | 0 |
CC(C)(C)C1=CC(=NNC(=S)NCc2ccccc2)C=C(C(C)(C)C)C1=O | 0 |
CC(C)c1cccc(C(C)C)c1NC(=S)NN=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1 | 0 |
CC(C)(C)C1=CC(=NN=c2scc(-c3ccccc3)n2-c2ccccc2)C=C(C(C)(C)C)C1=O | 0 |
CC(C)(C)C1=CC(=NN=c2scc(-c3ccccc3)n2Cc2ccccc2)C=C(C(C)(C)C)C1=O | 0 |
CCCCn1c(-c2ccccc2)csc1=NN=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1 | 0 |
Cc1cc(C)c(-n2c(-c3ccc(Br)cc3)csc2=NN=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)c(C)c1 | 0 |
Cc1cc(C)c(-n2c(-c3ccccc3)csc2=NN=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)c(C)c1 | 0 |
Oc1ccc(Cn2c(-c3ccc(O)cc3)nc3ccccc32)cc1 | 0 |
Cc1nc2ccncc2[nH]1 | 0 |
O=C1CSc2ccncc2N1 | 0 |
CCCCCCCCCCCCNC1(C)CNCCCNCCNCCCNC1 | 0 |
CCCCCCCCCCCC[N+]12CC[N+](C)(CC1)CC2.[I-] | 0 |
CCCCCCCCCCCC[N+]12CC[N+](CCN)(CC1)CC2.[Br-] | 0 |
O=[N+]([O-])c1ccc(C2N3CCCCC3C3CCCCN32)cc1 | 0 |
CCOC(=O)c1sc(=NNc2nc3ccccc3cc2C2OCCO2)n(Cc2ccccc2)c1C | 0 |
OCn1nc2c(C3OCCO3)cc3ccccc3n2c1=S | 0 |
CCOC1(COP(=O)(OCc2ccccc2)OCc2ccccc2)COC(COP(=O)(OCc2ccccc2)OCc2ccccc2)(OCC)CO1 | 0 |
CN1CCCc2nc3ccccc3n2C1 | 0 |
CC1(C)c2ccccc2N2C(c3ccccc3)=NOC21C | 0 |
NC(=S)NN=Cc1cn(CCCl)c2ccccc12 | 0 |
Cc1cc2occ(-c3ccc(Cl)cc3)c2c(=O)o1 | 0 |
COC(=O)C1=C(C(=O)OC)N(C(C)C)C2C(C(=O)OC)=C(C(=O)OC)N(C(C)C)C12 | 0 |
CC1(C)COC2(OC1)C1=NS(=O)(=O)CC13CCC2C3(C)C | 0 |
O=C1c2ccccc2C2C1N2C(=O)C(F)(F)F | 0 |
COC1(OC)CC2C(=O)N(Cc3ccccc3)C1C(S(=O)(=O)c1ccccc1)C2C(C)S(=O)(=O)c1ccccc1 | 0 |
CN1CCCSC1=C1SC(=S)N(c2ccccc2)C1=O | 0 |
O=c1c(-c2ccccc2)c2oc(c1-c1ccccc1)CSCc1cccc(c1)CSC2 | 0 |
O=c1c(-c2ccccc2)c2oc(c1-c1ccccc1)CS(=O)(=O)CCC2 | 0 |
O=C(O)C(CO)NC(=O)n1c2ccccc2c2ccccc21 | 0 |
CC(NC(=O)n1c2ccccc2c2ccccc21)C(=O)O | 0 |
NNC1=NC2=NNC=CN2c2ncccc21 | 0 |
COc1ccc(C)cc(O)c1=O | 0 |
CCOP(=O)(OCC)C1=NC=CC=CC1n1c(-c2ccccc2)nn(CC)c1=O | 0 |
Cc1nc2sccn2c1C(=O)NN | 0 |
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