smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
Cc1ncc(CC#N)c2c1OC(C)(C)OC2 | CI | 0 |
CCOP(=O)(OCC)C(F)(F)Cc1cnc(C)c2c1COC(C)(C)O2 | CI | 0 |
O=c1cc(CO)[nH]cc1O | CI | 0 |
NC(Cn1ccc(=O)c(O)c1)C(=O)O | CI | 0 |
O=c1c(I)c[nH]cc1I | CI | 0 |
CCCn1ccc(=O)c(O)c1C | CI | 0 |
CS(=O)(=O)Nc1ccc2oc(=O)c3ccccc3c2c1 | CI | 0 |
O=c1oc2ccc(O)cc2c2ccccc12 | CI | 0 |
COc1cc(O)c2c(=O)oc3cc(O)cc(C)c3c2c1 | CI | 0 |
Cc1cc(O)cc2oc(=O)c3c(O)cc(O)cc3c12 | CI | 0 |
COc1cnn(-c2ccccc2)c(=O)c1SCc1ccc(Cl)c(Cl)c1 | CI | 0 |
COc1cnn(-c2ccccc2)c(=O)c1SCc1ccc(Cl)cc1 | CI | 0 |
CCOc1cnn(-c2ccccc2)c(=O)c1SCc1ccc(Cl)c(Cl)c1 | CI | 0 |
CCOc1cnn(-c2ccccc2)c(=O)c1SCc1ccccc1 | CI | 0 |
Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1N=Nc1ccc(-c2ccc(N=Nc3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(N=Nc5ccc([N+](=O)[O-])cc5)c(N)c4c3O)cc2)cc1 | CI | 0 |
Nc1ccc(N=Nc2ccc(-c3ccc(N=Nc4c(S(=O)(=O)O)cc5cc(S(=O)(=O)O)c(N=Nc6ccccc6)c(O)c5c4N)cc3)cc2)c2ccc(S(=O)(=O)O)cc12 | CI | 0 |
Nc1ccc(N=Nc2ccc(-c3ccc(N=Nc4c(S(=O)(=O)O)cc5cc(S(=O)(=O)O)c(N=Nc6cccc([N+](=O)[O-])c6)c(N)c5c4O)cc3)cc2)c2cc(S(=O)(=O)O)ccc12 | CM | 1 |
Nc1ccc(N=Nc2ccc(-c3ccc(N=Nc4c(S(=O)(=O)O)cc5cc(S(=O)(=O)O)c(N=Nc6ccc([N+](=O)[O-])cc6)c(N)c5c4O)cc3)cc2)c2cc(S(=O)(=O)O)ccc12 | CM | 1 |
CCN(CC)CCOc1ccc(C(C#N)=Cc2cccc3ccccc23)cc1 | CI | 0 |
N#CC(=Cc1c(O)ccc2ccccc12)c1ccc([N+](=O)[O-])cc1 | CI | 0 |
N#CC(=Cc1cccc2ccccc12)c1ccc(Cl)cc1 | CI | 0 |
CCc1ccc(C(C#N)=Cc2cccc3ccccc23)cc1 | CI | 0 |
NC(=O)C(c1ccccc1)N1CCCCC1 | CI | 0 |
COc1ccc(C(C(N)=O)N2CCCCC2)cc1 | CI | 0 |
CCCNC1(C(N)=O)CCN(Cc2ccccc2)CC1 | CI | 0 |
CNC1(C#N)CCN(Cc2ccccc2)CC1 | CI | 0 |
C=C(C)Cn1c(=O)n(CC(=C)C)c(=O)n(CC(=C)C)c1=O | CI | 0 |
CC(=O)SCCCn1c(=O)n(CCCSC(C)=O)c(=O)n(CCCSC(C)=O)c1=O | CI | 0 |
O=c1n(Cl)c(=O)n(Cl)c(=O)n1Cl | CI | 0 |
O=C(NCO)NCOCn1c(=O)n(CO)c(=O)n(CO)c1=O | CI | 0 |
Cc1cc2c(cc1C)NC(=O)CC(=O)N2 | CI | 0 |
O=C1CC(=O)Nc2ccccc2N1 | CI | 0 |
COc1cc2c(cc1OC)NC(=O)CC(=O)N2 | CI | 0 |
O=C1Nc2ccccc2NC(=O)C1(O)O | CI | 0 |
COc1c(O)cc2c(c1O)C(=O)C1=C(CCCC1)C2=O | CI | 0 |
O=C1C2=C(C(=O)c3c(O)ccc(O)c31)C(O)C(O)C(O)C2 | CI | 0 |
CC1(O)CC2=C(CC1O)C(=O)c1c(O)ccc(O)c1C2=O | CI | 0 |
COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)C(O)CC(C)(O)C1 | CI | 0 |
FC(F)(F)c1nc(Cl)c2ncsc2n1 | CI | 0 |
CSc1nc2c(S)nc(S)nc2s1 | CI | 0 |
C=CCNc1ncnc2sc(SC)nc12 | CI | 0 |
C=CCNc1nc2c(N)ncnc2s1 | CI | 0 |
OC1C(O)C2CC1C1C2C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl | CI | 0 |
CC(=O)OC1C2CCC1C1C2C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl | CI | 0 |
OC1C2CCC1C1C3C=CC(C3)C21 | CI | 0 |
N#CCCC1C(C#N)C2CC1C1C3C=CC(C3)C21 | CI | 0 |
N#CC(=Cc1ccc2c(c1)OCO2)c1ccccc1 | CI | 0 |
Cc1ccc(C(C#N)=Cc2ccc3c(c2)OCO3)cc1 | CI | 0 |
COc1cc(C=C(OC(C)=O)c2ccc3c(c2)OCO3)cc(OC)c1OC | CI | 0 |
COc1cc(C=C(C)c2ccc3c(c2)OCO3)cc(OC)c1OC | CI | 0 |
O=C(NN=Cc1ccc(O)c(S(=O)(=O)O)c1)C(=O)NN=Cc1ccc(O)c(S(=O)(=O)O)c1 | CI | 0 |
O=C(NN=Cc1cccc([N+](=O)[O-])c1)C(=O)NN=Cc1cccc([N+](=O)[O-])c1 | CI | 0 |
CCOc1ccc(C=NNC(=O)C(=O)NN=Cc2ccc(OCC)c(OCC)c2)cc1OCC | CI | 0 |
O=C(NN=Cc1ccccc1S(=O)(=O)O)C(=O)NN=Cc1ccccc1S(=O)(=O)O | CI | 0 |
CN1C2CCC1CC(O)C2 | CI | 0 |
CN1C2CCC1C(CO)C(O)C2 | CI | 0 |
CC(=O)OCC1C(OC(C)=O)CC2CCC1N2C#N | CI | 0 |
CN1C2CCC1CC(C)(O)C2 | CI | 0 |
Cl[Sn](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
C=C=C[Sn](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
C=CCCC[Sn](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
OCC(O)CCC[Sn](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 | CI | 0 |
CC(=O)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 | CI | 0 |
Nc1ccc(S(=O)(=O)Nc2cnc3c(Cl)cccc3n2)cc1 | CI | 0 |
Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1.[NaH] | CI | 0 |
OC1COC2C(O)COC12 | CI | 0 |
O=[N+]([O-])OC1COC2C(O[N+](=O)[O-])COC12 | CI | 0 |
CC(C)(C)C(=O)OC1COC2C(O)COC12 | CI | 0 |
CC(=O)OC12CC(C(F)(F)F)(C(F)(F)F)OC1(OC(C)=O)CC(C(F)(F)F)(C(F)(F)F)O2 | CI | 0 |
Cc1c(Cc2ccc(Cl)cc2)c(=O)[nH]c(=O)n1C | CI | 0 |
[N-]=[N+]=NCC(CO)OCn1cc(Cc2ccccc2)c(=O)[nH]c1=O | CI | 0 |
Cn1c(N)c(Cc2ccc(Cl)cc2)c(=O)[nH]c1=O | CI | 0 |
COc1ccc(Cc2c(N)[nH]c(=O)n(C)c2=O)cc1 | CI | 0 |
CC1=Nc2ccccc2NC(=O)C1 | CI | 0 |
CC1=Nc2cc(C)c(C)cc2NC(=O)C1 | CI | 0 |
CCCCCCCCCCCCCCCCCC1=Nc2ccccc2NC(=O)C1 | CI | 0 |
CCCCCCCCCCCCCCCCCC1=Nc2cc(C)c(C)cc2NC(=O)C1 | CI | 0 |
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(=O)c1ccccc1)CC2 | CI | 0 |
COc1cc(C(=O)NC2CCc3cc(OC)c(OC)c(OC)c3-c3ccc(OC)c(=O)cc32)cc(OC)c1OC | CI | 0 |
COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1C(NC(=O)c1ccccc1)CC2 | CI | 0 |
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(=O)c1ccc(N=[N+]=[N-])cc1)CC2 | CI | 0 |
Oc1ccc(Cl)cc1-c1nc2ccccc2s1 | CI | 0 |
Oc1ccc(-c2nc3ccccc3s2)c(O)c1 | CI | 0 |
COc1ccc(-c2nc3ccccc3s2)cc1S(=O)(=O)O | CI | 0 |
Nc1ccc(-c2nc3ccccc3s2)cc1S(=O)(=O)O | CI | 0 |
CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(O)c(OC)cc21 | CI | 0 |
CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21 | CI | 0 |
CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1c2cc(OC)c(OC)cc2CCN1C(=O)CNC(=O)OC(C)(C)C | CI | 0 |
CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1c2cc(OC)c(OC)cc2CCN1N=O | CI | 0 |
COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1NC12 | CI | 0 |
COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1C2N1C | CI | 0 |
COC12C(COC(=O)NCCO)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1NC12 | CI | 0 |
C=C(C)CNC1=C(C)C(=O)C2=C(C1=O)C(COC(N)=O)C1(OC)C3NC3CN21 | CI | 0 |
O=P1(N(CCCl)CCCl)NCCCO1 | CI | 0 |
O=P1(NCCCl)OCCCN1CCCl | CI | 0 |
CN(C)P1(=O)NCC(C)(C)CO1 | CI | 0 |
C=CCC(C)C(=O)CP1(=O)OC(C)CCN1C(C)(C)C | CI | 0 |
CC(O)(c1ccccc1)c1nccc2ccccc12 | CI | 0 |
Oc1ccc(Cc2nccc3cc(O)c(O)cc23)cc1O | CI | 0 |
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