smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
O=[N+]([O-])c1ccc(-n2nnc3ccccc32)nc1 | 0 |
COc1ccc(C2C=C(c3ccc(C)cc3)N(c3ccc(OC)cc3[N+](=O)[O-])C3C(=O)OC(=O)C23)c(OC)c1 | 0 |
COC(=O)C1=C(C(=O)OC)N(c2ccc(OC)cc2[N+](=O)[O-])C(c2ccc(C)cc2)=CC1c1ccc(OC)cc1OC | 0 |
O=C1OC(=O)C2=C1C(c1cccs1)C=C(c1cccnc1)N2c1ccncc1 | 0 |
COC(=O)C1=C(C(=O)Nc2cccnc2Cl)N(c2ccc(OC)cc2[N+](=O)[O-])C(c2ccc(C)cc2)=CC1c1ccc(OC)cc1OC | 0 |
O=C1OC(=O)C2C1C(c1ccccc1[N+](=O)[O-])C=C(c1ccco1)N2c1ccncc1 | 0 |
O=C(O)C1=C(C(=O)O)N(c2ccncc2)C(c2ccco2)=CC1c1ccccc1[N+](=O)[O-] | 0 |
COC(=O)C1=C(C(=O)OC)N(c2ccncc2)C(c2ccco2)=CC1c1ccccc1[N+](=O)[O-] | 0 |
O=C(O)C(CO)NC(=O)C1C(C(=O)O)C(c2ccccc2[N+](=O)[O-])C=C(c2ccco2)N1c1ccncc1 | 0 |
CC(=O)OC(=C(C#N)C(=O)O)C1C(C(=O)O)C(c2ccccc2[N+](=O)[O-])C=C(c2ccco2)N1c1ccncc1 | 0 |
O=C(O)C1=CN(c2ccncc2)C(c2ccco2)=CC1c1ccccc1[N+](=O)[O-] | 0 |
COC(=O)C1=C(C(=O)NNc2ccccc2)N(c2cccnc2Cl)C(c2ccccc2)=CC1c1ccccc1 | 0 |
CC(=C(C(=O)O)C(=O)O)c1cc(-c2cccs2)cc(-c2ccc(Cl)cc2)c1O | 0 |
CCOC(=O)C(=O)CC(=O)C1=C(c2ccccc2OC)CC(c2cccs2)=CC1=O | 0 |
COc1ccc(C2=CC(C(C)=C(C(N)=O)C(N)=O)C=C(c3ccc(Br)cc3)C2)c(OC)c1 | 0 |
CCOC(=O)C1=C(C)C2C=C(c3cccs3)CC(c3ccc(Cl)cc3)=C2OC1=O | 0 |
CC(=C(C(N)=O)C(N)=O)C1C=C(c2cccs2)CC(c2ccc(Cl)cc2)=C1O | 0 |
CCN(CC)CCN1C=CC(C)C(C(=O)O)C1C(N)=O | 0 |
COC(=O)NN=C(c1ccccc1)c1ccc(OC)cc1 | 0 |
CCOC(=O)NNC(=O)NCc1ccccc1CNC(=O)NNC(=O)OCC | 0 |
CCOC(=O)NN(C(=O)OCC)c1c(C)cc(C)cc1C | 0 |
COC(=O)NN=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 | 0 |
COC(=O)NNC(c1ccc(Cl)cc1)c1ccc(Cl)cc1 | 0 |
COC(=O)N=[N+]([O-])C(c1ccccc1)c1ccccc1 | 0 |
COC(=O)N=[N+]([O-])C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 | 0 |
COC(=O)N=[N+]([O-])C(c1ccc(OC)cc1)C1CCCCC1 | 0 |
CC(C#N)(NO)C(C)(C#N)NO | 0 |
CC(C(=O)O)C(C)(O)C(=O)O | 0 |
O=[N+]([O-])C1(C2([N+](=O)[O-])CCCC2)CCCC1 | 0 |
O=c1[nH][nH]c(=O)n1Cc1cccc(Cn2c(=O)[nH][nH]c2=O)c1 | 0 |
O=c1[nH][nH]c(=O)n1CCCCCCn1c(=O)[nH][nH]c1=O | 0 |
CCOC(=O)NNC(=O)NCCCCNC(=O)NNC(=O)OCC | 0 |
O=c1[nH][nH]c(=O)n1Cc1ccccc1Cn1c(=O)[nH][nH]c1=O | 0 |
CCOC(=O)NNC(=O)NCCNC(=O)NNC(=O)OCC | 0 |
CCOC(=O)NNC(=O)NCc1cccc(CNC(=O)NNC(=O)OCC)c1 | 0 |
O=c1[nH][nH]c(=O)n1Cc1ccccc1 | 0 |
[O-][N+](=Nc1ccccc1CO)c1ccccc1CO | 0 |
Cn1c(=O)n2n(c1=O)C1C(=CC2)C2C=CC1n1c(=O)n(C)c(=O)n12 | 0 |
CON=C1C(n2[nH]c(=O)n(-c3ccccc3)c2=O)C2C=CC1n1c(=O)n(-c3ccccc3)c(=O)n12 | 0 |
COC(=O)n1c(=O)n(-c2ccccc2)c(=O)n1C(=O)OC | 0 |
Cn1c(=O)n2c(=O)n(C)c(=O)n2c1=O | 0 |
COC(=O)n1c(=O)n(-c2ccccc2)c(=O)n1C(=O)Nc1ccccc1 | 0 |
CON(C(=O)OC(C)(C)C)c1ccccc1 | 0 |
C=CCCON(C(=O)OC(C)(C)C)C(C)(C)C | 0 |
C=CCON(C(=O)OC(C)(C)C)C(C)(C)C | 0 |
C=CCCON(C(=O)OC(C)(C)C)c1ccccc1 | 0 |
Cn1c(=O)[nH]n(C2Cn3c(=O)n(C)c(=O)n3-c3ccccc32)c1=O | 0 |
CC(C)[N+]12CC[N+]3(C(C)C)CC[N+](C(C)C)(CC1)[Mo-3]23(=O)(=O)=O | 0 |
COC(=O)c1cc(C(=CCCOS(C)(=O)=O)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC | 0 |
COC(=O)c1cc(C(=CCCN=[N+]=[N-])c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC | 1 |
OCC1CCC(n2cnc3c(O)nncc32)O1 | 0 |
OCC1CCC(n2nnc3c(O)nncc32)O1 | 0 |
FC(F)(F)c1ccc(C2=NS(c3ccccc3)=NC(c3ccc(C(F)(F)F)cc3)=NS(c3ccccc3)=N2)cc1 | 0 |
Brc1ccc(C(N=NC(=NSc2ccccc2)c2ccc(Br)cc2)=NSc2ccccc2)cc1 | 0 |
CC(=O)N1CCOC12N=NC(C)(C)O2 | 0 |
CC(=O)OC1CCC2(C)C(=CCC3C4Cc5cnn(-c6ccc(F)cc6)c5NC4(C)CCC32)C1 | 0 |
C#CC1(O)CCC2C3CCC4=CC(=NOCCN(C)C)CCC4(C)C3CCC21C | 0 |
COc1ccc(-n2cnc3c(NCC(=O)O)ncnc32)cc1 | 0 |
COc1ccc(-n2cnc3c(NC(Cc4ccccc4)C(=O)O)ncnc32)cc1 | 0 |
COc1ccc(-n2cnc3c(NC(C)(C)C(=O)O)ncnc32)cc1 | 0 |
COc1ccc(-n2cnc3c(NC(CCSC)C(=O)O)ncnc32)cc1 | 0 |
COC(=O)C(C)(C)NC(=O)C(Cc1ccccc1)Nc1ncnc2c1ncn2-c1ccc(OC)cc1 | 0 |
Cc1cccc2c(NCCN(C)C)c3cccc(C(=O)NCCN(C)C)c3nc12.Cl | 0 |
CC(=O)Nc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc([N+](=O)[O-])c3ccccc43)cc2c1 | 0 |
CN(C)CCC(=O)c1ccc(Cl)cc1.Cl | 0 |
COc1ccc(C(=O)CCN(C)C)cc1.Cl | 0 |
CC1(C)OC(=O)c2cc(C(=CCCBr)c3cc(Cl)c4c(c3)C(=O)OC(C)(C)O4)cc(Cl)c2O1 | 0 |
COC(=O)c1cc(C(=CC(=O)OC(C)(C)C)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC | 0 |
COC(c1ccc(O)cc1)C1NC(=O)C(CCC(N)=O)N(C)C(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)O)NC(=O)C(NC(=O)C(NC(=O)C(O)C(O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(C)C(O)C(C)CC(C)C)C(C)C(C)C(N)=O)C(C)OC(=O)C(C)N(C)C1=O | 1 |
CCCCCCOc1ccc(C(=O)NO)cc1 | 0 |
CCCCCCc1ccc(C(=O)NO)cc1 | 0 |
O=C(NO)c1cccc(OCc2ccc(Br)cc2)c1 | 0 |
CN(O)C(=O)c1cccc(Cl)c1 | 0 |
CCCCCCOc1ccc(C(=O)N(C)O)cc1 | 0 |
CN(O)C(=O)c1ccc(OCc2cccc(Cl)c2)cc1 | 0 |
O=C(NO)c1ccc(OCc2ccccc2)cc1 | 0 |
O=C(NO)c1ccc(OCc2cccc(Cl)c2)cc1 | 0 |
NC(=O)N(O)c1cccc(Br)c1 | 0 |
O=C(Cc1ccc(OCc2cccc(Cl)c2)cc1)NO | 0 |
O=C(C=Cc1ccc(OCc2cccc(Cl)c2)cc1)NO | 0 |
CN(O)C(=O)Cc1ccc(OCc2cccc(Cl)c2)cc1 | 0 |
CN(O)C(=O)C=Cc1ccc(OCc2cccc(Cl)c2)cc1 | 0 |
O=C(CCC(=O)c1ccc(Cl)cc1)NO | 0 |
CCCCCCOc1ccc(C(=O)NOC)cc1 | 0 |
CCCCCCOc1ccc(C(=O)NOCc2ccccc2)cc1 | 0 |
CNc1cc([N+](=O)[O-])ccc1C(=O)N1CCCC1CO | 0 |
COC(=O)C1CC(O)CN1C(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | 0 |
CNc1cc(N)ccc1C(=O)N1CCCC1CO | 0 |
Nc1ccc(C(=O)N2CCCC2CO)c(N)c1 | 0 |
O=C1Nc2cc([N+](=O)[O-])ccc2C(=O)N2CCCC12 | 0 |
COCN1C(=O)C2CCCN2C(=O)c2ccc([N+](=O)[O-])cc21 | 0 |
O=C1c2ccc([N+](=O)[O-])cc2N(C(=O)OCc2ccccc2)C(O)C2CCCN12 | 0 |
Nc1ccc2c(c1)NC(=O)C1CCCN1C2=O | 0 |
COCN1C(=O)C2CCCN2C(=O)c2ccc(N)cc21 | 0 |
O=C1C2CC(O)CN2C(=O)c2ccccc2N1CCCO | 0 |
COc1cc(OC)nc(-n2c(N)c(C#N)c3ccc([N+](=O)[O-])cc3c2=O)n1 | 0 |
Cn1c(C(C#N)C(=O)c2cc(O)ccc2[N+](=O)[O-])nc2ccccc21 | 0 |
N#CC(C(=O)c1ccccc1F)c1nc2ccccc2s1 | 0 |
Nc1c(-c2ccccc2)c2ccc([N+](=O)[O-])cc2c(=O)n1-c1cccc(C(=O)O)c1 | 0 |
COc1ccc(-c2c(N)n(-c3cccc(C(=O)O)c3)c(=O)c3cc([N+](=O)[O-])ccc23)cc1 | 0 |
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