smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
O=C(O)C(CO)NC(=O)C1CCCN1C(=O)OCc1ccccc1 | CI | 0 |
COC(=O)CNC(=O)C(NC(=O)C1CCCN1C(=O)OCc1ccccc1)C(C)C | CI | 0 |
CCOC(=O)CNC(=O)C(NC(=O)C1CCCN1C(=O)OCc1ccccc1)C(C)CC | CI | 0 |
CN(C)CCN(C)C(=O)C1CCCN1C(=O)OCc1ccccc1 | CI | 0 |
O=C(OCc1ccccc1)N1CCC(O)C1CO | CI | 0 |
NC(=O)CNC(=O)C1CC(O)CN1C(=O)OCc1ccccc1 | CI | 0 |
NC(=O)CNC(=O)C1CC(OCCC(=O)O)CN1C(=O)OCc1ccccc1 | CI | 0 |
O=C(O)C1CC(O)CN1C(=O)OCc1ccccc1 | CI | 0 |
OCc1nnn(-c2ccccc2)c1CO | CI | 0 |
CCC(C)(O)c1cn(-c2cccc(S(=O)(=O)O)c2)nn1 | CI | 0 |
CCCC(O)c1cn(-c2cccc(S(=O)(=O)O)c2)nn1 | CI | 0 |
CCC(C)(O)c1cn(-c2ccc(S(=O)(=O)O)cc2)nn1 | CI | 0 |
CCC(C)(O)c1cn(-c2ccc(Cl)cc2)nn1 | CI | 0 |
NNC(=O)c1ccc(-n2nnc(C(=O)NN)c2C(=O)NN)cc1 | CM | 1 |
Cc1ccc(-n2nnc(C#N)c2O)cc1 | CI | 0 |
Cc1ccc(-n2nnc(C(N)=O)c2O)cc1.[NaH] | CI | 0 |
CCOC(=O)c1ccc(-n2nnc(C(N)=O)c2O)cc1.[NaH] | CI | 0 |
N#Cc1nnn(-c2ccc(Br)cc2)c1O | CI | 0 |
N#Cc1nnn(-c2ccccc2)c1O | CI | 0 |
NC(=O)c1nnn(-c2ccccc2)c1O.[NaH] | CI | 0 |
COc1ccc(-n2nnc(C(N)=O)c2O)cc1.[NaH] | CI | 0 |
COc1cc2nncc(SCc3ccc(Cl)c(Cl)c3)c2cc1OC | CI | 0 |
Fc1ccc2nncc(SCc3ccc(Cl)c(Cl)c3)c2c1 | CI | 0 |
Fc1ccc2nncc(SCc3ccccc3Cl)c2c1 | CI | 0 |
Fc1ccc2nncc(SCc3ccc(Cl)cc3)c2c1 | CI | 0 |
Clc1ccccc1CSc1cnnc2ccccc12 | CI | 0 |
Clc1ccc(CSc2cnnc3ccccc23)cc1 | CI | 0 |
Fc1ccc2nncc(SCc3ccccc3)c2c1 | CI | 0 |
COc1cc2nncc(SCc3ccc(Cl)cc3Cl)c2cc1OC | CI | 0 |
COc1cc2nncc(SCc3ccccc3Cl)c2cc1OC | CI | 0 |
COc1cc2nncc(SCc3ccc(Cl)cc3)c2cc1OC | CI | 0 |
COc1cc2nncc(SCc3ccccc3)c2cc1OC | CI | 0 |
Fc1cccc2c(SCc3ccc(Cl)cc3Cl)cnnc12 | CI | 0 |
Clc1ccc(CSc2cnnc3c(Br)cccc23)c(Cl)c1 | CI | 0 |
CC(=O)Nc1cc2c(cc1[N+](=O)[O-])-c1ccccc1C2=O | CI | 0 |
CC(=O)Nc1cc2c(cc1[N+](=O)[O-])-c1cc([N+](=O)[O-])c(NC(C)=O)cc1C2=O | CI | 0 |
O=C1c2cc([N+](=O)[O-])ccc2-c2c(S)cccc21 | CI | 0 |
O=C1c2ccccc2-c2cc(S)c([N+](=O)[O-])cc21 | CI | 0 |
CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2 | CI | 0 |
Nc1cccc2c1-c1c(cccc1[N+](=O)[O-])C2=O | CI | 0 |
Cc1cc2c(c(C(=O)O)c1C)-c1cccc(Cl)c1C2=O | CI | 0 |
Cc1cc2c(c(C(=O)O)c1C)-c1cccc(F)c1C2=O | CI | 0 |
COc1cc2c(cc1OC)-c1c(cc(OC)c(OC)c1OC)C2=O | CI | 0 |
Cc1cc2c(c(C(N)=O)c1C)-c1cccc(F)c1C2=O | CI | 0 |
Cc1cc2c(c(C(N)=O)c1C)-c1cccc(Cl)c1C2=O | CI | 0 |
Cc1cc2c(c(C(N)=O)c1C)-c1ccccc1C2=O | CI | 0 |
Cc1cc2c(c(C(N)=O)c1C)-c1cc(Cl)cc(Cl)c1C2=O | CI | 0 |
Cc1ccc(C2(C)CC(C)(C)c3ccc(C)cc3O2)c(O)c1 | CI | 0 |
OC1CC(c2ccccc2)Oc2ccccc21 | CI | 0 |
Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 | CI | 0 |
Oc1ccc(C2Oc3c(ccc(O)c3O)C(O)C2O)cc1O | CI | 0 |
Oc1ccc(C2CC(O)c3ccccc3O2)cc1 | CI | 0 |
NNC(=S)NC1CC(c2ccccc2)Oc2ccccc21 | CI | 0 |
C=CCc1cc(OC)c2c(c1)C(O)CC(c1ccccc1)O2 | CI | 0 |
C=CCc1cc(OC)c2c(c1)C(O)CC(c1ccc(OC)c(OC)c1)O2 | CI | 0 |
C=CCc1cc(OC)c2c(c1)C(OC)CC(c1ccc(OC)c(OC)c1)O2 | CI | 0 |
C=CCc1cc(OC)c2c(c1)C(OC(C)=O)CC(c1ccc(OC)c(OC)c1)O2 | CI | 0 |
O=S(=O)(O)Oc1cc2c(c(OS(=O)(=O)O)c1)CC(OS(=O)(=O)O)C(c1ccc(OS(=O)(=O)O)c(OS(=O)(=O)O)c1)O2.[KH] | CM | 1 |
Oc1cc(O)c2c(c1)OC(c1cc(O)c(O)c(O)c1)C(O)C2 | CI | 0 |
COc1cc2c(cc1OC)OC(c1c(OC)ccc(OC)c1O)CC2 | CI | 0 |
O=C1NS(=O)(=O)c2ccccc21 | CI | 0 |
CCCC(C(=O)OCC)N1C(=O)c2ccccc2S1(=O)=O | CI | 0 |
O=C1NS(=O)(=O)c2cc(Cl)ccc21 | CI | 0 |
O=C(O)c1ccc2c(c1)S(=O)(=O)NC2=O | CI | 0 |
Cc1ccc2c(c1)S(=O)(=O)NC2=O | CI | 0 |
CCCNC(=O)N1C(=O)c2ccccc2S1(=O)=O | CI | 0 |
C#CCN1C(=O)c2ccccc2S1(=O)=O | CI | 0 |
CCOC(=O)CCN1C(=O)c2ccc(NC(=O)C(=O)O)cc2S1(=O)=O | CI | 0 |
O=C(O)CCC(=O)Nc1ccc2c(c1)S(=O)(=O)N(CC(=O)O)C2=O | CI | 0 |
O=C(O)CN1C(=O)c2ccc(NC(=O)C(=O)O)cc2S1(=O)=O | CI | 0 |
CCOC(=O)CN1C(=O)c2ccc(NC(=O)C(=O)O)cc2S1(=O)=O | CI | 0 |
CCOC(=O)CN1C(=O)c2c(NC(=O)C(=O)O)cccc2S1(=O)=O | CI | 0 |
CCOC(=O)CCN1C(=O)c2c(NC(=O)C(=O)O)cccc2S1(=O)=O | CI | 0 |
Clc1ccnc2c1ccc1c(Cl)ccnc12 | CI | 0 |
c1cnc2c(c1)ccc1cccnc12 | CI | 0 |
Cc1ccc2ccc3ccc(C)nc3c2n1 | CI | 0 |
Cc1ccc2ccc3c(O)cc(C)nc3c2n1 | CI | 0 |
OCc1ccc2ccc3ccc(CO)nc3c2n1 | CI | 0 |
ClCc1ccc2ccc3ccc(CCl)nc3c2n1 | CI | 0 |
BrCc1ccc2ccc3ccc(CBr)nc3c2n1 | CI | 0 |
Cc1ccc2cc(NC(=O)CBr)c3ccc(C)nc3c2n1 | CI | 0 |
CC(=O)Nc1cc2ccc(C)nc2c2nc(C)ccc12 | CI | 0 |
Cc1ccc2cc(N)c3ccc(C)nc3c2n1 | CI | 0 |
Cc1nc2c(ccc3c(C)c(C)c(C)nc32)c(C)c1C | CI | 0 |
Cc1ccc2cc(NC(=O)CN)c3ccc(C)nc3c2n1 | CI | 0 |
Cc1ccc2cc([N+](=O)[O-])c3ccc(C)nc3c2n1 | CI | 0 |
Cc1cnc2sn(-c3ccc(Br)cc3)c(=O)c2c1 | CI | 0 |
O=c1c2cccnc2sn1-c1ccc(Br)cc1 | CI | 0 |
O=c1c2cc([N+](=O)[O-])cnc2sn1-c1ccc(Br)cc1 | CI | 0 |
O=c1c2cccnc2sn1-c1ccc([N+](=O)[O-])cc1 | CI | 0 |
O=c1c2cc([N+](=O)[O-])cnc2sn1-c1ccc([N+](=O)[O-])cc1 | CI | 0 |
COc1ccc(-n2sc3ncccc3c2=O)cc1 | CM | 1 |
COc1ccc(-n2sc3ncc([N+](=O)[O-])cc3c2=O)cc1 | CM | 1 |
CCCCc1ccc(-n2sc3ncccc3c2=O)cc1 | CM | 1 |
CCCCc1ccc(-n2sc3ncc([N+](=O)[O-])cc3c2=O)cc1 | CM | 1 |
Cc1cnc2sn(-c3ccc([N+](=O)[O-])cc3)c(=O)c2c1 | CM | 1 |
COc1ccc(-n2sc3ncc(C)cc3c2=O)cc1 | CM | 1 |
CCCCc1ccc(-n2sc3ncc(C)cc3c2=O)cc1 | CA | 1 |
Cc1cc(-c2c(Br)cc(C(=O)O)n2C)on1 | CI | 0 |
CCOC(=O)c1cc(I)c(-c2cc(C)no2)n1C | CI | 0 |
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