smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
N#CC(=Cc1ccccc1)S(=O)(=O)C(C#N)=Cc1ccc(O)c(O)c1 | CI | 0 |
N#CC(=Cc1ccc(O)c(O)c1)C(=O)NCCc1ccc(O)c(O)c1 | CI | 0 |
N#CC(=Cc1ccc(O)c(O)c1)C(=O)NCCCCCCNC(=O)C(C#N)=Cc1ccc(O)c(O)c1 | CI | 0 |
Clc1ccc(N=CC=CNc2ccc(Cl)cn2)nc1 | CI | 0 |
C(=CNc1ccc(-c2ccccc2)cc1)C=Nc1ccc(-c2ccccc2)cc1 | CI | 0 |
C(=CNc1ccc(Oc2ccccc2)cc1)C=Nc1ccc(Oc2ccccc2)cc1 | CI | 0 |
O=S(=O)(c1ccccc1)C(c1ccc2ccccc2n1)S(=O)(=O)c1ccccc1 | CI | 0 |
NC(Cc1ccc(O)cn1)C(=O)NC(C(=O)O)c1ccccc1 | CI | 0 |
CCOC(=O)c1[nH]c2cccc3c2c1CCC(NC(=O)C(F)(F)F)C3=O | CI | 0 |
N#Cc1c(Nc2ccccc2)n2[nH]c(=N)c(N=Nc3ccccc3)c2[nH]c1=N | CI | 0 |
O=C1c2cc(Cc3ccccc3)c(=O)c(Cc3ccccc3)cc2C(=O)c2cc(Cc3ccccc3)c(=O)c(Cc3ccccc3)cc21 | CI | 0 |
c1ccc(N=C2SC(c3ccccc3)CN2C23CC4CC(CC(C4)C2)C3)cc1 | CI | 0 |
O=C1c2ccccc2C=CC(c2ccccc2)=NN1c1ccccc1Cl | CI | 0 |
Nc1nc(Cl)cc(OCC2(CO)CCCCC2)n1 | CI | 0 |
Nc1nc(Cl)cc(OCC2(CO)CC=CC2)n1 | CI | 0 |
Nc1nc(Cl)cc(OCC2(CO)CCCC2)n1 | CI | 0 |
O=[N+]([O-])c1cccnc1NCC1(CO)CC(Cc2ccccc2)C1 | CI | 0 |
O=c1ccn(CC2(CO)CCCC2)c(=O)[nH]1 | CI | 0 |
O=c1ccn(CC2(CO)CC(Cc3ccccc3)C2)c(=O)[nH]1 | CI | 0 |
NC(=O)c1ncn(CC2(CO)CCC2)c1N | CI | 0 |
NC(=O)c1ncn(CC2(CO)CCC2)n1 | CI | 0 |
NC(=O)c1ncn(CC2(COC(=O)c3ccccc3)CCC2)n1 | CI | 0 |
Nc1nc(Cl)c(N=Nc2ccc(Cl)cc2)c(NCC2(CO)CC(OCc3ccccc3)C2)n1 | CI | 0 |
Nc1nc(Cl)c(N=Nc2ccc(Cl)cc2)c(NCC2(CO)CCC2)n1 | CI | 0 |
Nc1nc(Cl)c(N=Nc2ccc(Cl)cc2)c(NCC2(CO)CC2)n1 | CI | 0 |
Nc1nc(Cl)cc(OCC2(CO)CC(OCc3ccccc3)C2)n1 | CI | 0 |
Nc1nc(Cl)cc(OCC2(O)CC(COC(=O)c3ccccc3)C2)n1 | CI | 0 |
C=C1CC(COc2cc(Cl)nc(N)n2)C1 | CI | 0 |
N=C1NC(NCC2(CO)CCC2)=CC(OCC2(CO)CCC2)N1 | CI | 0 |
Nc1nc(Cl)cc(NCCC2(CO)CCC2)n1 | CI | 0 |
Nc1nc(Cl)cc(NCC2(CO)CC=CC2)n1 | CI | 0 |
Nc1nc(Cl)cc(NCC2(CO)CC(c3ccccc3)C2)n1 | CI | 0 |
C=C1CC(CNc2cc(Cl)nc(N)n2)C1 | CI | 0 |
Nc1nc(Cl)cc(NCC2(CO)COC2)n1 | CI | 0 |
Nc1nc(Cl)cc(NC2(CO)CCC2)n1 | CI | 0 |
I.OCCN(C1=NCCN1)[N+](=Cc1ccccn1)[CH-]c1ccccn1 | CI | 0 |
Cc1nnc2n(c1=O)CCCN2C.I | CI | 0 |
Cc1nnc2n(c1=O)CCN2C.I | CI | 0 |
I.O=C(NNC1=NCCCN1)c1ccco1 | CI | 0 |
CN(NC(=O)c1ccco1)C1=NCCCCN1.I | CI | 0 |
C(Cc1ccc2c(c1)OCO2)=NNC1=NCCCCN1.I | CI | 0 |
C(Cc1ccc2c(c1)OCO2)=NNC1=NCCCN1.I | CI | 0 |
C(Cc1ccc2c(c1)OCO2)=NNC1=NCCN1.I | CI | 0 |
c1cc2nsnc2c2c[nH]cc12 | CI | 0 |
O=c1[nH]c2nccn2c2c1SCCN2 | CI | 0 |
O=c1[nH]c2nccn2c(Cl)c1Br | CI | 0 |
COCn1c(=O)n(C)c(=O)c2c1nc1c(c(=O)n(C)c(=O)n1COC)[n+]2[O-] | CI | 0 |
O=S1(=O)c2ccccc2C(Nc2ccccc2)N1c1ccccc1 | CI | 0 |
CN(C)c1ccc(-c2ccc(N(C)C)c3n[se]nc23)c2n[se]nc12 | CI | 0 |
Cc1c2ncccc2cc2oc3ccccc3c(=O)c12 | CI | 0 |
O=c1c2ccccc2oc2c1ccc1ncccc12 | CI | 0 |
COc1cc(C(=O)OC2C(OC)OC3COC(c4ccccc4)OC3C2OC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC | CI | 0 |
CCC1(O)CN(CCOC)C2CC1C(=O)c1[nH]c3ccccc3c12 | CI | 0 |
COCCNC1CCC(=O)c2[nH]c3ccccc3c21 | CI | 0 |
COc1cc2c(cc1O)C1Cc3c(cc(OC)c(OC)c3Oc3cc4c(cc3OC)CCN(C)C4Cc3ccc(O)cc3)C(C2)N1C | CI | 0 |
Nc1nc([O-])c([I+]c2ccccc2)c(O)n1 | CI | 0 |
CN(C)c1ccc(C2=C([O-])c3cc(-[n+]4ccccc4)ccc3C2=O)cc1 | CI | 0 |
Clc1nc(Cl)c2sc(=[Se])sc2n1 | CI | 0 |
S=c1sc2nc(Cl)nc(Cl)c2s1 | CI | 0 |
O=c1nc2ccc3sc4ccccc4c(=O)c3n2c(=O)[nH]1 | CI | 0 |
O=C(NCCN1CCCC1)c1cn2c(ccc3sc4ccccc4c(=O)c32)n1 | CI | 0 |
O=C(NCCN1CCOCC1)c1cn2c(ccc3sc4ccccc4c(=O)c32)n1 | CI | 0 |
O=C(NCCc1ccccc1)c1c(O)nc2ccccc2c1O | CI | 0 |
CCOC(=O)Cn1sc2ncc([N+](=O)[O-])cc2c1=O | CM | 1 |
N#Cc1c(N2CCCC2)ncn(Cc2ccccc2)c1=O | CI | 0 |
N#Cc1c(N2CCCC2)ncn(-c2ccccc2)c1=O | CI | 0 |
Cn1cnc(N2CCCC2)c(C#N)c1=O | CI | 0 |
N#CC(C(=O)NCc1ccccc1)=C(N)N1CCCC1 | CI | 0 |
COC(=O)C1=C(C)NC(CF)=C(C(=O)OC)C1c1cccc2c(=O)c3ccccc3oc12 | CI | 0 |
c1ccc2c3c([nH]c2c1)C1c2[nH]c4ccccc4c2CCN1CC3 | CI | 0 |
Nc1ncnc2c(C3OC(CO)C(O)C3O)nsc12 | CI | 0 |
Oc1nnnc2c1sc1ncccc12 | CI | 0 |
CC(=O)OCC1On2nnnc2C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
CC(C)C1OC(=O)C=CC=CC=CC=CC=CCC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)C=CC1C | CI | 0 |
Cl.O=c1ccn2n1CCCCC2 | CI | 0 |
O=c1ccn2n1Cc1ccccc1C2 | CI | 0 |
O=c1c2cc([N+](=O)[O-])ccc2n2n1CCCCC2 | CI | 0 |
O=c1c2cc([N+](=O)[O-])ccc2n2n1CCCC2 | CI | 0 |
O=[N+]([O-])c1ccc2[nH]nc(OCc3ccccn3)c2c1 | CM | 1 |
O=[N+]([O-])c1ccc2[nH]nc(OCc3ccccc3Cl)c2c1 | CI | 0 |
O=c1c2cc([N+](=O)[O-])ccc2[nH]n1Cc1ccccn1 | CI | 0 |
O=c1[nH]n(Cc2ccccn2)c2ccc([N+](=O)[O-])cc12 | CI | 0 |
O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N1Cc3ccccc3CCN21 | CI | 0 |
O=c1c2cccnc2n2n1Cc1ccccc1C2 | CI | 0 |
O=C(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1cc2c(ccc3ccccc32)oc1=O | CI | 0 |
O=C(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1c(O)nc2ccccc2c1O | CI | 0 |
CC1c2c(n(C3OC(CO)C(O)C3O)c(=O)[nH]c2=O)OC1c1ccccc1 | CI | 0 |
CC1c2c(O)nc(O)nc2OC1c1ccccc1 | CI | 0 |
CC(CC12CCC3(OO1)C(C)(C)CCCC3(C)O2)OC(=O)c1ccccc1 | CI | 0 |
CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)OC5CCC6(C)CC7C=CC6(OO7)C5(C)C)CCC4(C)C3CCC12C | CI | 0 |
CC(CC12C=CC3(OO1)C(C)(C)CCCC3(C)O2)OC(=O)c1ccccc1 | CI | 0 |
CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)OC5CCC6(C)CC7CCC6(OO7)C5(C)C)CCC4(C)C3CCC12C | CI | 0 |
COC(=O)CC12C=CC3(OO1)C(C)(C)CCCC3(C)O2 | CI | 0 |
CCCCOC(=O)OC1CCC2(C)CC3CCC2(OO3)C1(C)C | CI | 0 |
CCCN(CCC)C(=S)Sc1nc(C)nc(N2CCN(c3nc(C)nc(SC(=S)N(CCC)CCC)c3[N+](=O)[O-])CC2)c1[N+](=O)[O-] | CI | 0 |
CN(C)Cc1cc(N=Nc2ccc(Cl)cc2)ccc1OC(=O)c1ccccc1.Cl | CI | 0 |
O=C1Nc2nccnc2C(=O)N2CCCC12 | CI | 0 |
CC(=O)OC1CC(C)C2(CC(O)c3ccoc3)C(=O)OCC13C2CCC(O)C31CO1 | CI | 0 |
CC(=O)OCC12C(=O)CC(C)C3(CC(c4ccoc4)OC3=O)C1CCC(OC(C)=O)C21CO1 | CI | 0 |
COc1ccc(CC2COC(=O)C2Cc2ccc3c(c2)OCO3)cc1OC | CI | 0 |
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