smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
COC1OC2CCN(C(=O)OCc3ccccc3)C2C1OCc1ccccc1 | 0 |
O=c1c2cc(Br)ccc2[nH]c(=S)n1-c1ccccc1 | 0 |
O=c1c2cc(Br)cc(Br)c2[nH]c(=S)n1-c1ccccc1 | 0 |
S=c1[nH]c2ccc(Br)cc2c(=S)n1-c1ccccc1 | 0 |
O=c1c2ccccc2[nH]c(=S)n1-c1ccc(Br)cc1 | 0 |
O=c1c2cc(Br)ccc2[nH]c(=S)n1-c1ccc(Br)cc1 | 0 |
Cc1ccc(-n2c(=S)[nH]c3ccc(Br)cc3c2=O)cc1 | 0 |
CC(=O)OCC1OC(n2c(=S)n(-c3ccccc3)c(=O)c3ccccc32)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CC(=O)OCC1OC(n2c(=S)n(-c3ccccc3)c(=O)c3cc(Br)ccc32)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CC(=O)OCC1OC(n2c(=S)n(-c3ccccc3)c(=O)c3cc(Br)cc(Br)c32)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CC(=O)OCC1OC(n2c(=S)n(-c3ccc(C)cc3)c(=O)c3ccccc32)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CC(=O)OCC1OC(n2c(=S)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c3ccccc32)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CC(=O)OCC1OC(n2c(=S)n(-c3ccccc3)c(=S)c3ccccc32)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CC(=O)OC1COC(n2c(=S)n(-c3ccccc3)c(=O)c3ccccc32)C(OC(C)=O)C1OC(C)=O | 0 |
CC(=O)OC1COC(n2c(=S)n(-c3ccccc3)c(=O)c3cc(Br)ccc32)C(OC(C)=O)C1OC(C)=O | 0 |
CC(=O)OC1COC(n2c(=S)n(-c3ccc(C)cc3)c(=O)c3ccccc32)C(OC(C)=O)C1OC(C)=O | 0 |
CC(=O)OCC1OC(n2c(=S)n(-c3ccccc3)c(=O)c3cc(Br)ccc32)C(OC(C)=O)C1OC(C)=O | 0 |
O=c1c2cc(Br)ccc2n(C2OC(CO)C(O)C(O)C2O)c(=S)n1-c1ccccc1 | 0 |
CC(=O)OCC1OC(n2c(=O)n(-c3ccccc3)c(=O)c3ccccc32)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CC(=O)OCC1OC(n2c(=O)n(-c3ccccc3)c(=O)c3cc(Br)cc(Br)c32)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
Cn1c(=O)c2c(nc(NCCO)n2Cc2ccccc2)n(C)c1=O | 0 |
Clc1ccc(N=Nc2nc3ccccc3nc2N=Nc2ccc(Cl)cc2Cl)c(Cl)c1 | 0 |
CCOC(=O)c1c(C(F)(F)F)oc2c1ccc1nc3nonc3nc12 | 0 |
CCOC(=O)Nc1nc2cc(Cn3cccc3)ccc2[nH]1 | 0 |
Cc1cn(C2CC(OC=O)C(CO)O2)c(=O)[nH]c1=O | 1 |
O=COC1CC(n2ccc(=O)[nH]c2=O)OC1CO | 0 |
CC(C)(C)n1[se]c2ccccc2c1=O | 0 |
CCCCCCCCCCCCn1[se]c2ccccc2c1=O | 1 |
CCCCCCCCCCCCCCCCCCn1[se]c2ccccc2c1=O | 0 |
O=c1c2ccccc2[se]n1-c1ccccc1 | 1 |
O=c1c2ccccc2[se]n1-c1ccc(Cl)cc1 | 1 |
O=c1c2ccccc2[se]n1-c1ccc(I)cc1 | 0 |
O=C(O)c1ccc(-n2[se]c3ccccc3c2=O)cc1 | 1 |
O=c1c2ccccc2[se]n1-c1ccccn1 | 1 |
O=c1c2ccccc2[se]n1-c1cccnc1 | 1 |
O=C(O)Cn1[se]c2ccccc2c1=O | 1 |
CC(C(=O)O)n1[se]c2ccccc2c1=O | 1 |
CC(C)C(C(=O)O)n1[se]c2ccccc2c1=O | 1 |
O=C(O)CNC(=O)Cn1[se]c2ccccc2c1=O | 1 |
O=C1c2ccccc2[Se](=O)N1c1ccccc1 | 1 |
CCCCCCCCCCCCN1C(=O)c2ccccc2[Se]1=O | 0 |
CCCCCCCCCCCCCCCCCCN1C(=O)c2ccccc2[Se]1=O | 0 |
CC(C)(C)NC(=O)c1ccccc1[Se][Se]c1ccccc1C(=O)NC(C)(C)C | 0 |
CCCCCCCCCCCCNC(=O)c1ccccc1[Se][Se]c1ccccc1C(=O)NCCCCCCCCCCCC | 0 |
CCCCCCCCCCCCCCCCCCNC(=O)c1ccccc1[Se][Se]c1ccccc1C(=O)NCCCCCCCCCCCCCCCCCC | 0 |
O=C(Nc1ccccc1)c1ccccc1[Se][Se]c1ccccc1C(=O)Nc1ccccc1 | 0 |
O=C(Nc1ccc(Cl)cc1)c1ccccc1[Se][Se]c1ccccc1C(=O)Nc1ccc(Cl)cc1 | 1 |
O=C(Nc1ccc(I)cc1)c1ccccc1[Se][Se]c1ccccc1C(=O)Nc1ccc(I)cc1 | 0 |
O=C(O)c1ccc(NC(=O)c2ccccc2[Se][Se]c2ccccc2C(=O)Nc2ccc(C(=O)O)cc2)cc1 | 1 |
O=C(Nc1ccccn1)c1ccccc1[Se][Se]c1ccccc1C(=O)Nc1ccccn1 | 1 |
O=C(Nc1cccnc1)c1ccccc1[Se][Se]c1ccccc1C(=O)Nc1cccnc1 | 1 |
CNC(=O)c1ccccc1[Se][Se]c1ccccc1C(=O)NC | 1 |
c1ccc2nc([Se][Se]c3ccc4ccccc4n3)ccc2c1 | 0 |
CC(=O)c1ccc([Se][Se]c2ccc(C(C)=O)cc2)cc1 | 0 |
NC(=O)c1ccc([Se][Se]c2ccc(C(N)=O)cc2)cc1 | 0 |
CCCCCCCCCCCCNC(=O)c1ccc([Se][Se]c2ccc(C(=O)NCCCCCCCCCCCC)cc2)cc1 | 0 |
N=c1ccn(CCNCCn2cnc3nc(N)nc(O)c32)c(=O)[nH]1 | 0 |
NCCn1ccc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1=O | 0 |
NCCn1cnc2nc(NC(=O)c3ccccc3)nc(O)c21 | 0 |
O=C(Nc1nc(O)c2c(ncn2CCNCCn2cnc3nc(NC(=O)c4ccccc4)nc(O)c32)n1)c1ccccc1 | 0 |
O=c1nc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)ccn1CCO | 0 |
O=c1nc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)ccn1CCCl | 0 |
O=C1c2ccccc2C(=O)N1CCn1ccc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1=O | 0 |
O=c1nc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)ccn1CCNCCn1ccc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1=O | 0 |
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)N(CCn1ccc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1=O)CCn1cnc2nc(NC(=O)c3ccccc3)nc(O)c21 | 0 |
COCCOCC(=O)N(CCn1ccc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1=O)CCn1cnc2nc(N)nc(O)c21 | 0 |
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)N(CCn1ccc(=N)[nH]c1=O)CCn1cnc2nc(N)nc(O)c21 | 0 |
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)N(CCn1cnc2nc(NC(=O)c3ccccc3)nc(O)c21)CCn1cnc2nc(NC(=O)c3ccccc3)nc(O)c21 | 0 |
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)N(CCn1ccc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1=O)CCn1ccc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1=O | 0 |
CC1(C)C2CCC13CS(=O)(=O)N1OC13C(=O)O2 | 0 |
COC(=O)C1=C(C(=O)OC)SC(=C(Br)C(=C2SC(C(=O)OC)=C(C(=O)OC)S2)C(=C2SC(C(=O)OC)=C(C(=O)OC)S2)C(Br)=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1 | 0 |
CC(=O)OC1(C#N)CC2OC1C1N=NN(C(=O)OC(C)(C)C)C21 | 0 |
CC(=O)OC1(C#N)CC2OC1C1C2N=NN1C(=O)OC(C)(C)C | 0 |
CC(C)(C)OC(=O)N1N=NC2C3OC(CC3=O)C21 | 0 |
CC(C)(C)OC(=O)N1N=NC2C3CC(=O)C(O3)C21 | 0 |
CC(C)COC(=O)N1N=NC2C3OC(CC3=O)C21 | 0 |
CC(C)COC(=O)N1N=NC2C3CC(=O)C(O3)C21 | 0 |
CC(=O)OC1(C#N)CC2OC1C1C2N1C(=O)OC(C)(C)C | 0 |
CC(=O)OC1(C#N)CC2OC1C1C2N1C(=O)c1ccccc1 | 0 |
CCOC(=O)NC1C2CC(=O)OC(O2)C1OC(C)=O | 0 |
O=C(c1ccccc1)N1C2C3CC(OCc4ccccc4)(OCc4ccccc4)C(O3)C21 | 0 |
COc1ccc(COCC(Cn2ccnc2)OCc2ccc(C(=O)O)cc2)cc1 | 0 |
COC1C(O)C(C)OC(OC2C(Oc3cccc4c(O)c5c(=O)oc6ccc(C)c7c(=O)oc(c34)c5c67)OC(C)C3OC(c4ccccc4)OC32)C1O | 0 |
Cc1ccc2oc(=O)c3c(O)c4cccc(OC5OC(C)C6OC(c7ccccc7)OC6C5OC5OC(C)C(O)C(O)C5O)c4c4oc(=O)c1c2c34 | 0 |
Cl.O=C1OC(CCCl)(c2ccccc2)CC1CN1CCOCC1 | 0 |
Cl.O=C1OC(c2ccccc2)CC1CN1CCOCC1 | 0 |
c1cnc2nc3n(c2c1)CSC3 | 0 |
CC1(C)SCc2nc3ncccc3n21 | 0 |
CC12CCC(=O)N1c1cccnc1N2 | 0 |
O=C1CCC2(c3ccccc3)Nc3ncccc3N12 | 0 |
O=C1CCC2(c3ccc(Cl)cc3)Nc3ncccc3N12 | 0 |
O=C1CCC2(c3ccc(F)cc3)Nc3ncccc3N12 | 0 |
CC12CCC(=O)N1c1ccccc1N2 | 0 |
O=C1CCC2(c3ccccc3)Nc3ccccc3N12 | 0 |
O=C1CCC2(c3ccc(Cl)cc3)Nc3ccccc3N12 | 0 |
O=C1CCC2(c3ccc(F)cc3)Nc3ccccc3N12 | 0 |
O=C1CCC2(c3ccccc3)Nc3cc(Cl)ccc3N12 | 0 |
O=C1CCC2(c3ccccc3)Nc3ccc(Cl)cc3N12 | 0 |
O=C1CCC2(c3ccc(Cl)cc3)Nc3cc(Cl)ccc3N12 | 0 |
O=C1CCC2(c3ccc(F)cc3)Nc3cc(Cl)ccc3N12 | 0 |
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