smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
O=C(O)C(SC(=S)c1ccc(C(=S)SC(C(=O)O)c2ccccc2)cc1)c1ccccc1 | 0 |
CN1C(=O)CNS1(=O)=O | 0 |
CC1NS(=O)(=O)N(C)C1=O | 0 |
C#CCC(N)(CO)C(=O)O | 0 |
CCC1(c2c(F)c(F)c(N)c(F)c2F)CCC(=O)NC1=O | 0 |
COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(OC)c(CC(C)O)c(c(c1CC(C)O)c23)c54 | 0 |
Cc1cc(O)c2c(c1)C(C13Cc4cc(O)c5c(c4C1C=CC(O)C3O)C(=O)c1cccc(O)c1C5=O)OC2=O | 0 |
CN1CCc2cc(O)c3cc2C1Cc1ccc(cc1)Oc1cc(ccc1O)CC1c2c(cc4c(c2O3)OCO4)CCN1C | 0 |
CN1CCc2cc(O)c3cc2C1Cc1ccc(cc1)Oc1cc(ccc1OC(=O)C(C)(C)C)CC1c2c(cc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c2O3)CCN1C | 0 |
COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c3c(cc4c1C(C2)N(C)CC4)OCO3 | 0 |
CN1CCc2cc3c4cc2C1Cc1ccc(cc1)Oc1cc(ccc1O)CC1c2c(cc(O)c(c2O4)O3)CCN1C | 0 |
COc1ccc2cc1Oc1ccc(cc1)CC1c3cc4c(cc3CCN1C)Oc1c(OC)cc3c(c1O4)C(C2)N(C)CC3 | 0 |
C=CC(C1=CC(=O)C(OC)=CC1=O)c1ccccc1 | 0 |
C=CC(C1=CC(=O)C(OC)=CC1=O)c1ccc(OC)cc1 | 0 |
COc1ccc2c(c1OC)C(=O)c1cc(C(C)O)oc1C2=O | 0 |
COc1ccc2c(c1OC)C(=O)c1ccoc1C2=O | 0 |
C=C(C)C1CC2=C(O1)C(=O)c1ccccc1C2=O | 0 |
CC(C)C=CC1=C(O)C(=O)c2ccccc2C1=O | 0 |
Cc1cc2c(=O)cc(-c3ccc(O)cc3)oc2c(C(=O)O)c1C | 0 |
Cc1cc2c(=O)cc(-c3ccc(C(=O)O)cc3)oc2c(C(=O)O)c1C | 0 |
Cc1ccccc1-c1cc(=O)c2cc(C)c(C)c(C(=O)O)c2o1 | 0 |
Cc1cccc(-c2cc(=O)c3cc(C)c(C)c(C(=O)O)c3o2)c1 | 0 |
Cc1ccc(-c2cc(=O)c3cc(C)c(C)c(C(=O)O)c3o2)cc1C | 0 |
COc1cc(-c2cc(=O)c3cc(C)c(C)c(C(=O)O)c3o2)cc(OC)c1OC | 0 |
Cc1ccc(-c2cc(=O)c3cc(C)c(C)c(C(=O)O)c3o2)cc1 | 0 |
O=C(O)c1c2c(cc3c(=O)cc(-c4ccccc4)oc13)CCCC2 | 0 |
COc1ccccc1-c1cc(=O)c2cc(C)c(C)c(C(=O)O)c2o1 | 0 |
COc1cccc(-c2cc(=O)c3cc(C)c(C)c(C(=O)O)c3o2)c1 | 0 |
Cc1cc2c(=O)cc(-c3cccs3)oc2c(C(=O)O)c1C | 0 |
Cc1cc2c(=O)cc(-c3ccc(C(=O)O)cc3)oc2c(C(N)=O)c1C | 0 |
Cc1cc2c(C=O)n[nH]c2c(C#N)c1C | 0 |
Cc1cc2c(C)nn(Cc3ccccc3)c2c(C(N)=O)c1C | 0 |
NC(=O)c1c2c(cc3c(=O)c4ccccc4[nH]c13)CCCC2 | 0 |
Cc1cc2c(c(C(N)=O)c1C)-c1cccc(F)c1C2=O | 0 |
Cc1cc2c(c(C(N)=O)c1C)-c1cccc(Cl)c1C2=O | 0 |
Cc1cc2c(=O)c3ccc(Cl)cc3[nH]c2c(C(N)=O)c1C | 0 |
NC(=O)c1c(-c2ccccc2)c(-c2ccccc2)cc2c(=O)c3ccccc3[nH]c12 | 0 |
CC(=O)CCC1(c2ccccc2)OC(=O)C(C#N)=C1c1ccccc1 | 0 |
CCOC(=O)c1cnc(NC)n2nc(-c3ccccc3)nc12 | 0 |
O=C(C=C(Cl)c1cnc(O)nc1O)c1ccccc1 | 0 |
COC(=O)c1c(CC(=O)O)oc2c1CCCC2 | 0 |
OC(c1ccccn1)C1CNc2ccccc21 | 0 |
COc1ccc2nc(O)cc(C)c2c1[N+](=O)[O-] | 0 |
COc1cc(N=Nc2ccccc2)c2nccc(C)c2c1N | 0 |
COC(=O)Cc1cc(=O)oc2c1C(=O)CCC2 | 0 |
CCc1c(C)[nH]c2c1C(=NN=C1CCCc3[nH]c(C)c(CC)c31)CCC2 | 0 |
c1cc2c(s1)CCCC2=NN=C1CCCc2sccc21 | 0 |
CC(=O)N1CC2Nc3ccccc3C2CC1CO | 0 |
CC(C)OC(=O)C1Cc2c([nH]c3ccccc23)C(c2ccccc2)N1 | 0 |
COC(=O)C1(C(=O)OC)CC2c3c(c4ccccc4n3C)CC(C1=O)N2Cc1ccccc1 | 0 |
Cl.c1ccc(CNc2ccc3[nH]c4cnccc4c3c2)cc1 | 1 |
Cl.OCc1cc2c(cn1)[nH]c1ccc(NCc3ccccc3)cc12 | 0 |
O=C(NCCO)c1cc2c(cn1)[nH]c1ccccc12 | 0 |
COC(=O)C12CCC(=O)N1CC(=O)c1c2[nH]c2ccccc12 | 0 |
c1ccc2c(c1)[nH]c1cnc3c4ncccc4[nH]c3c12 | 0 |
Cn1c2ccccc2c2ncc3[nH]c4ccccc4c3c21 | 0 |
O=C(NCCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O)NC1C(O)OC(CO)C(O)C1O | 0 |
CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(O)C2NC(=O)NCCCCCCNC(=O)n2cc(F)c(=O)[nH]c2=O)C1O | 0 |
Cc1cc(Br)ccc1N=Nc1c(C)nn(-c2ccccc2)c1-c1ccccc1 | 0 |
Cc1cc(Br)ccc1N=Nc1c(C)noc1-c1ccccc1 | 0 |
Cc1ccc(N=Nc2c(C)nn(-c3ccccc3)c2C)c(Br)c1 | 0 |
Cc1ccc(N=Nc2c(C)nn(-c3ccccc3)c2-c2ccccc2)c(Br)c1 | 0 |
CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccc(Br)cc1C | 0 |
Cc1cc(Br)ccc1N=NC1C(=O)ON=C1c1ccccc1 | 0 |
CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccc(Br)c(C)c1 | 0 |
CC1=NOC(=O)C1N=Nc1ccc(Br)c(C)c1 | 0 |
COc1ccc(N=c2ssc3c(=S)ssc23)cc1 | 0 |
CC1=C(SC#N)S(=O)(=O)N(c2ccccc2)C(C)=C1SC#N | 0 |
COc1ccc2c(c1)OC1c3ccc(OC)cc3OCC21 | 0 |
COC(=O)C1Cc2c(n(C)c3ccccc23)C(CCC(=O)O)N1Cc1ccccc1 | 0 |
CCOP(=O)(OCC)C1CC(C)OC1=O | 0 |
CCOP(=O)(OCC)C1CCCOC1=O | 0 |
CCOP(=O)(OCC)C1CCCCOC1=O | 0 |
CCOP(=O)(OCC)C1C(=O)OC2CCCCC21 | 0 |
CCOP(=O)(OCC)C1C(=O)OC2(C)CCC1C2(C)C | 0 |
c1ccc(OCc2nnc3n2N=C(c2ccccc2)CS3)cc1 | 0 |
Clc1ccc(OCc2nnc3n2N=C(c2ccccc2)CS3)c(Cl)c1 | 0 |
Clc1ccc(OCc2nnc3n2N=C(c2ccc(Br)cc2)CS3)cc1 | 0 |
CN(N=Cc1ccnc2ccccc12)c1ccccc1 | 0 |
CN(N=Cc1ccnc2ccccc12)c1ccc([N+](=O)[O-])cc1 | 0 |
CN(N=Cc1cccc2cccnc12)c1ccc([N+](=O)[O-])cc1 | 0 |
CN(N=Cc1cccc2cccnc12)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-] | 0 |
CCOc1ccc(N=Cc2ccc3ccccc3n2)cc1 | 0 |
CCOc1ccc(N=Cc2ccnc3ccccc23)cc1 | 0 |
CCOc1ccc(N=Cc2cccc3cccnc23)cc1 | 0 |
N#Cc1sc2nc3c(c(-c4ccccc4)c2c1N)CCCC3 | 0 |
CC12CCC3c4ccc(OS(=O)(=O)O)cc4CCC3C1CCC2O.[NaH] | 0 |
Br.CC(CN(C)C)C(=NNc1ccccc1)c1ccccc1 | 0 |
CN(C)CC(C)(C)C(=NNc1ccccc1)c1ccccc1.Cl | 0 |
CN(C)CCC(C=Cc1ccccc1)=NNc1ccccc1.Cl | 0 |
CN(C)CCC(=O)c1ccccc1.Cl | 0 |
CN(C)CCC(=NNc1ccc(Cl)cc1)c1ccccc1.Cl | 0 |
CN(C)CCC(=NNc1ccc(Cl)c(Cl)c1)c1ccccc1.Cl | 0 |
CN(C)CCC(=NNc1ccc(Cl)cc1Cl)c1ccccc1.Cl | 0 |
CN(C)CCC(=NNc1c(Cl)cccc1Cl)c1ccccc1.Cl | 0 |
COc1ccc(NN=C(CCN(C)C)c2ccccc2)cc1.Cl | 0 |
CN(C)CCC(=NNc1ccc([N+](=O)[O-])cc1)c1ccccc1.Cl | 0 |
CN(C)CCC(=NNc1c(F)c(F)c(F)c(F)c1F)c1ccccc1.Cl | 0 |
CN(C)CCC(C=Cc1ccccc1)=NNc1ccc(Cl)c(Cl)c1.Cl | 0 |
CN(C)CCC(C=Cc1ccccc1)=NNc1ccc(Cl)cc1Cl.Cl | 0 |
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