smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
COC(=O)Cc1c2c3n(c(=O)c1-n1[nH]c(=O)n(-c4ccc(Cl)cc4)c1=O)CCN3CCC2 | CI | 0 |
CC12CCC3C(CCC4CC(CC=C(c5cc(Cl)c(O)c(C(=O)O)c5)c5cc(Cl)c(O)c(C(=O)O)c5)CCC43C)C1CCC2CC=C(c1cc(Cl)c(O)c(C(=O)O)c1)c1cc(Cl)c(O)c(C(=O)O)c1.N | CM | 1 |
COC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)C(CCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C | CI | 0 |
COC(=O)C1CCC(=O)NCCCCC(NC(=O)OCc2ccccc2)C(=O)N1 | CI | 0 |
COC(=O)C1(NC(=O)C(CC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)CCCCCC1 | CI | 0 |
CC(NC(=O)C(Cc1ccc(OC(=O)c2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NN | CI | 0 |
CC(NC(=O)C(Cc1ccc(OC(=O)c2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(Cc1ccccc1)NC(=O)OCc1ccccc1 | CI | 0 |
CC(C)(C)c1cc2c(c(C(C)(C)C)c1O)CC(=O)O2 | CI | 0 |
CS(=O)(=O)[O-].C[n+]1cccc2ccc3cccnc3c21 | CI | 0 |
COC(=O)C1(NC(=O)C(CC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)CCCCCCC1 | CI | 0 |
O=C1NC(=O)C2(CCCCCC2)N1 | CI | 0 |
COC(=O)C1(NC(=O)C(CC(=O)OCc2ccccc2)NC(=O)OC(C)(C)C)CC1 | CI | 0 |
Cl.NC(C(=O)OC(=O)c1ccccc1)C(=O)OC(=O)c1ccccc1 | CI | 0 |
CC(C)(C)OC(=O)CC(NC(=O)OC(C)(C)C)C(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)NC(C)(C)C(=O)NCCC(=O)OCc1ccccc1 | CI | 0 |
O=C(O)CC(NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 | CI | 0 |
COC(=O)C1CCC(=O)NCCCCC(NC(=O)C(N)CC(=O)O)C(=O)N1 | CI | 0 |
CC1(C)NC(=O)C(NC(=O)C(CC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)CCCCNC(=O)CCNC1=O | CI | 0 |
COC(=O)C1CCC(=O)NCCCCC(NC(=O)C(CC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)C(=O)N1 | CI | 0 |
CC1(C)NC(=O)C(NC(=O)C(N)CC(=O)O)CCCCNC(=O)CCNC1=O | CI | 0 |
CC1N=C(c2ccccc2)OC1=O | CI | 0 |
CC(C)CC1N=C(OCc2ccccc2)OC1=O | CI | 0 |
CC(C)(NC(=O)OCc1ccccc1)C(=O)OC(=O)C(C)(C)NC(=O)OCc1ccccc1 | CI | 0 |
O=C(NCC(=O)N1CCCC1C(=O)OC(=O)C1CCCN1C(=O)CNC(=O)OCc1ccccc1)OCc1ccccc1 | CM | 1 |
O=C(NCP(=O)(Oc1ccccc1)Oc1ccccc1)OCc1ccccc1 | CI | 0 |
O=C(NC(Cc1ccccc1)P(=O)(O)c1ccccc1)OCc1ccccc1 | CI | 0 |
COP(=O)(OC)C(=CC1=CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CN1)NC=O | CI | 0 |
N#Cc1ccc(NC(=O)C(CC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)cc1 | CI | 0 |
Cl.Nc1ccc(OCC(O)N2C(=O)c3ccccc3C2=O)cc1 | CI | 0 |
O=C1c2ccccc2C(=O)N1CC(O)COc1cccc2ccccc12 | CI | 0 |
CC(C)(C)OC(=O)NC(Cc1ccc(OC(C)(C)C)cc1)C(=O)NC1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(N)=O | CI | 0 |
O=C(NC1CCCC1C(=O)Nc1ccc(C(F)(F)F)cc1)OCc1ccccc1 | CI | 0 |
CCC(NC(C)c1ccccc1)C(=O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1.Cl | CI | 0 |
c1ccc(COc2ccc(CC3SCCCS3)cc2)cc1 | CI | 0 |
CCC(C(=O)c1ccc(OC)c(OC)c1)N(C(=O)C(F)(F)F)C(C)c1ccccc1 | CI | 0 |
CCOC(=O)C1CCCC1S(=O)(=O)c1ccc(C)cc1 | CI | 0 |
CC(C)(C)OC(=O)C1CCCC1=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | CI | 0 |
CSCCC(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1 | CI | 0 |
CC(=O)SCCC(NC(=S)Nc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1 | CI | 0 |
CSCCC(NOC(=O)Cc1ccccc1)P(=O)(O)c1ccccc1 | CM | 1 |
CSCCC(NC(=O)OCc1ccccc1)P(=O)(O)c1ccccc1 | CI | 0 |
COC(=O)C(Cc1c[nH]cn1)N=C(c1ccccc1)c1ccccc1 | CI | 0 |
O=C(NCP(=O)(c1ccccc1)c1ccccc1)OCc1ccccc1 | CI | 0 |
COC(=O)CCc1c(Cc2ccc[nH]2)[nH]c(C(=O)OCc2ccccc2)c1C | CI | 0 |
COCC(N=CN1CCCc2ccccc2C1CCCCl)C(C)(C)C | CI | 0 |
c1ccc2c3nnc(c2c1)SCCSCCSc1nnc(c2ccccc12)SCCSCCS3 | CI | 0 |
c1ccc2c3nnc(c2c1)SCCCSc1nnc(c2ccccc12)SCCCS3 | CI | 0 |
c1ccc2c3nnc(c2c1)SCCSCCCSCCS3 | CI | 0 |
c1cc2nnc1SCCSCCSCCSc1ccc(nn1)SCCSCCSCCS2 | CI | 0 |
c1cc2nnc1SCCSCCSc1ccc(nn1)SCCSCCS2 | CI | 0 |
c1cc2nnc1SCCSCCCSCCS2 | CI | 0 |
CN(C)CCNc1nc2c(no[n+]2[O-])c2ccccc12.[O-][Cl+3]([O-])([O-])O | CI | 0 |
CCOC(=O)C1=C(c2ccccc2)C12N(Cc1ccccc1)C(=O)C2(c1ccccc1)c1ccccc1 | CI | 0 |
O=C(CCC(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)Nc1ccc(OCc2ccccc2)cc1 | CI | 0 |
O=C(CCC(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)Nc1cccc(OCc2ccccc2)c1 | CI | 0 |
O=C(CCC(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)Nc1ccc(OCc2ccccc2)cc1 | CI | 0 |
O=c1c(F)cn2c(=O)n1CCCCCCCn1c(=O)c(F)cn(c1=O)CCCCCCC2 | CI | 0 |
COCn1cc(C2=C(C)C(=O)C(C)=C(C)C2=O)cn1 | CI | 0 |
CC(CC1SCCCS1)=C(C)CC1SCCCS1 | CI | 0 |
O=[N+]([O-])c1ccc(-n2nc3ccc4c(no[n+]4[O-])c3[n+]2[O-])c([N+](=O)[O-])c1 | CI | 0 |
O=[N+]([O-])c1ccc(-n2nc3ccc4c(no[n+]4[O-])c3n2)cc1 | CI | 0 |
O=[N+]([O-])c1cc2nn[nH]c2c2nonc12 | CI | 0 |
Cc1noc(C)c1-n1nc2ccc3nonc3c2n1 | CI | 0 |
ON=C1C=Cc2nn(-c3ccccc3)nc2C1=NO | CI | 0 |
C=C(C)C1CC(=O)C2(C)CC3OC3(C)CCC=C(C)CCC12 | CI | 0 |
CCOC(=O)C1=C(O)C(=O)NC(C(=O)OCC)=C(c2ccccc2)C1 | CI | 0 |
CC(C)CCCC(C)C1CCC2C3CC=C4CC(OP(=O)(O)OCCC=C(c5cc(Cl)c(O)c(C(=O)O)c5)c5cc(Cl)c(O)c(C(=O)O)c5)CCC4(C)C3CCC12C.N | CI | 0 |
CN(NC(=O)c1cccs1)C1=NCCN1.I | CI | 0 |
CN(NC(=O)c1cccs1)C1=NCCCN1.I | CI | 0 |
CN(NC(=O)c1cccs1)C1=NCCCCN1.I | CI | 0 |
CN(NC(=O)c1ccc(Cl)cc1)C1=NCCCCN1.I | CI | 0 |
I.S=C(NNC1=NCCN1)Nc1ccccc1 | CI | 0 |
I.S=C(NNC1=NCCCN1)Nc1ccccc1 | CI | 0 |
I.O=C(NNC1=NCCCCN1)Nc1ccc(Cl)cc1 | CI | 0 |
I.O=C(NNC1=NCCCN1)Nc1ccccc1 | CI | 0 |
CN(N=Cc1ccccn1)C1=NCCCN1.I | CI | 0 |
CN(N=Cc1ccccn1)C1=NCCCCN1.I | CI | 0 |
I.O=C1Nc2ccccc2C1=NNC1=NCCCCN1 | CI | 0 |
O=C(CN1CCN(Cc2ccccc2)CC1)N1CCCn2c1nc1ccccc1c2=O | CI | 0 |
O=C(CN1CCN(c2ccccn2)CC1)N1CCCn2c1nc1ccccc1c2=O | CI | 0 |
CN1CCN(CC(=O)N2CCCn3c2nc2ccccc2c3=O)CC1 | CI | 0 |
CC(=O)N1C(C(=O)NN2CCOCC2)CSC1c1ccccc1 | CI | 0 |
CC(=O)N1C(C(=O)NC2CCCCC2)CSC1c1ccccc1 | CI | 0 |
COc1ccc(COC(=O)NNC(=O)C2CSC(c3ccccc3)N2C(C)=O)cc1 | CI | 0 |
CC(=O)N1C(C(=O)NNc2ccccc2)CSC1c1ccccc1 | CI | 0 |
CC1=CC2(C)CC3=C(C1)[NH+](c1ccc(C)cc1)[Ti]1456(C7=C1[C-]4C5=C76)([NH+]3c1ccc(C)cc1)[NH+](c1ccc(C)cc1)c1c2[nH]c2ccc(C)cc12 | CI | 0 |
O=C(Cn1c(-c2ccccc2)cc2ccccc21)N1CCOCC1 | CI | 0 |
O=C(Cn1c(-c2ccccc2)cc2ccccc21)N1CCCC1 | CI | 0 |
Cc1cc2ccccc2n1CC(=O)N1CCCC1 | CI | 0 |
Cc1ccc(SC(C)C(O)(C(N)=O)c2ccccc2)cc1 | CI | 0 |
CC(=O)OCC1OC(OC(C)=O)C(Nc2ncc(-c3ccc(C)cc3)s2)C(OC(C)=O)C1OC(C)=O | CI | 0 |
Br.NC1OC(COC(=O)c2ccccc2)C(O)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1 | CI | 0 |
Cc1ccc(-c2cnc(NC3OC(COC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C3OC(=O)c3ccccc3)s2)cc1 | CI | 0 |
CC(=O)OC1C(COC(=O)c2ccccc2)OC(Nc2ncc(-c3ccc(Br)cc3)s2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1 | CI | 0 |
CC(C)(C)OC(=O)N(CCNS(=O)(=O)c1cccc2cnccc12)CCC(=O)ON1C(=O)CCC1=O | CI | 0 |
[N-]=[N+]=Nc1c(N2CCOCC2)c(Cl)nc2ccccc12 | CI | 0 |
[N-]=[N+]=NC1=C(c2ccccn2)C(=O)c2cccc3cccc1c23 | CI | 0 |
CC1CCC(C(C)C)C(OC(=O)C(C(=O)OC2CC(C)CCC2C(C)C)C(O)C2OC(C)(C)OC2C2COC(C)(C)O2)C1 | CI | 0 |
CN1C(c2ccccc2)=CC(=O)C(O)=C(c2ccccc2)S1(=O)=O | CI | 0 |
C=C1C(=O)OC2C=C(C)C3=CC(=O)C(C)(CC(OC(=O)C(C)=CC)C12)O3 | CM | 1 |
Cn1c(-c2csc(-c3ccc(Cl)cc3)n2)n[nH]c1=S | CI | 0 |
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