smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
c1ccc(N=C2SC(=NC3CCCCC3)N(C3CCCCC3)C2=Nc2ccccc2)cc1 | CI | 0 |
Cc1ccc(N=C2SC(=S)N(CCC[N+](C)(C)C)C2=Nc2ccc(C)cc2)cc1.[I-] | CI | 0 |
S=C1SC(=Nc2ccccc2)C(=Nc2ccccc2)N1c1ccc2ccccc2c1 | CI | 0 |
O=C(O)c1cc([N+](=O)[O-])cc2c(=O)c3cnccc3[nH]c12 | CI | 0 |
O=C(O)c1ccc([N+](=O)[O-])c2cc3cnccc3nc12 | CI | 0 |
COc1ccc(C2C3=CONC3CC3CCCCC32)cc1 | CI | 0 |
COc1ccc(C2c3c[nH]nc3CC3CCCCC32)cc1 | CI | 0 |
N=C1Nc2ccccc2Sc2nnc(-c3ccc(Cl)cc3)n21 | CI | 0 |
N=C1Nc2ccccc2Sc2nncn21 | CI | 0 |
N=C1Nc2ccccc2Sc2nccn21 | CI | 0 |
CCOC(=O)c1c(O)nc2cccc3sc4ncccc4c1c23 | CI | 0 |
COC1OC(CO)C(NC2=NC3C(O2)C(O)C(O)C3(O)CO)C(O)C1O | CI | 0 |
O=C(C=Cc1ccc(O)c(O)c1)OCCc1cccc2ccccc12 | CI | 0 |
O=C(C=Cc1ccc(O)c(O)c1)OCCc1ccc2ccccc2c1 | CI | 0 |
O=C(OCc1c(-c2ccccc2)nn(-c2ccccc2)c1COC(=O)Oc1ccccc1)Oc1ccccc1 | CI | 0 |
COC(=O)C(C#N)=C(NCc1ccccc1)Nc1ccccc1 | CI | 0 |
COC(=O)C(C#N)=C(Nc1ccccc1)N1CCOCC1 | CI | 0 |
COC(=O)C(C#N)=C(Nc1ccccc1)N1CCCCC1 | CI | 0 |
COC(=O)C(C#N)=C(Nc1ccccc1)N1CCCC1 | CI | 0 |
NCCNC(=Nc1ccccc1)Nc1ccccc1 | CI | 0 |
CCN(CC)CCN(C(=Nc1ccccc1)N1CCOCC1)c1ccccc1 | CI | 0 |
c1ccc(N=C(N2CCOCC2)N(CCN2CCOCC2)c2ccccc2)cc1 | CI | 0 |
c1ccc(N=C(N2CCCCC2)N(CCN2CCCCC2)c2ccccc2)cc1 | CI | 0 |
c1ccc(N=C(N2CCCC2)N(CCN2CCCC2)c2ccccc2)cc1 | CI | 0 |
CCOC(=O)c1c(SC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O | CI | 0 |
CCOC(=O)c1c(SC(=O)C=Cc2ccccc2)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O | CI | 0 |
O=C(Sc1c(-c2ccccc2)c(=O)n(-c2ccccc2)c(=S)n1-c1ccccc1)c1ccco1 | CI | 0 |
O=C(Sc1c(-c2ccccc2)c(=O)n(-c2ccccc2)c(=S)n1-c1ccccc1)c1cccs1 | CI | 0 |
CC(C)(Oc1ccccc1)C(=O)Sc1c(-c2ccccc2)c(=O)n(-c2ccccc2)c(=S)n1-c1ccccc1 | CI | 0 |
CCC1ON(C)C2CN(C)C(=O)C12 | CI | 0 |
CC1CC(C#N)=C2NCCCCN2C1=O | CI | 0 |
CC1CC(=O)N2CCCNC2=C1C#N | CI | 0 |
CC1CC(C#N)=C2NCCN2C1=O | CI | 0 |
CCOC(=O)CCc1cn2cc(Br)nc(OC)c2n1 | CI | 0 |
CC(=O)OCC1CCC(=C2C(=O)OC(C)(C)OC2=O)N1 | CI | 0 |
Cn1c(=O)c2c(ncn2CCCCOc2ccc3c(c2)[n+]([O-])n[c-](N)[n+]3=O)n(C)c1=O | CI | 0 |
[N-]=[N+]=NCC1OCOC(CN=[N+]=[N-])C2OCCOCCOc3ccccc3OCCOCCOC12 | CI | 0 |
COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O.COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)cc2)ccc1O.O=C(C=Cc1ccc(O)cc1)CC(=O)C=Cc1ccc(O)cc1 | CI | 0 |
S=C(NCc1ccccc1)NN=Cc1ccccn1 | CI | 0 |
O=C1Nc2ccccc2C1=NNC(=S)NCc1ccccn1 | CI | 0 |
C[Sn]1(C)OC(=O)CCN=Cc2c(ccc3ccccc23)O[Sn](C)(C)OC(=O)CCN=Cc2c(ccc3ccccc23)O1 | CI | 0 |
COC(=O)C1=CON2C3CC4CC(C3)CC(C4)C12C | CI | 0 |
[N-]=[N+]=Nc1ccccc1C(=O)N1C(=O)c2ccccc2C(=O)N(C(=O)c2ccccc2N=[N+]=[N-])c2ccccc21 | CI | 0 |
COc1cc2c(cc1OC)NCc1ccccc1NCc1cc(OC)c(OC)cc1NCc1ccccc1NC2 | CI | 0 |
COC(=O)c1ccc2n1C1CC3CC(CC2C3)C1 | CI | 0 |
CN(CCc1ccccn1)C1=[S+][Cu-4]2([ClH+])([ClH+])[N+](=Cc3cccc[n+]32)[N-]1 | CI | 0 |
CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)NC(C)(C)C | CA | 1 |
O=C(CCc1ccccc1)n1cccc1CO | CI | 0 |
O=C1c2ccccc2C(=O)N1C(Cc1ccccc1)C(=O)n1cccc1CO | CI | 0 |
O=C1CC(CC(=O)c2ccc(Br)cc2)C(O)=C1C(=O)c1ccc(Br)cc1 | CI | 0 |
N#Cc1c(N2CCCC2)nsc1NCc1ccccc1 | CI | 0 |
CCOC(=O)c1sc(=N)[nH]c1N1CCCC1 | CI | 0 |
OC(COc1ccc2ccccc2c1)COc1ccc2ccccc2c1 | CI | 0 |
O=C(O)C1CCN1Cc1ccc2ccccc2c1O | CI | 0 |
Oc1c(CN2CCCC2)ccc2ccccc12 | CI | 0 |
Oc1c(CN2CCCCC2)ccc2ccccc12 | CI | 0 |
Oc1c(CN2CCOCC2)ccc2ccccc12 | CI | 0 |
O=[N+]([O-])c1ccc(Cl)cc1-n1nc(-c2ccccc2)cc1-c1ccccc1 | CI | 0 |
O=C1C(=C(Br)I)c2ccccc2-c2ccccc21 | CI | 0 |
CC(=NNC(=S)NC1CCCC1)c1ccccn1 | CI | 0 |
COc1cc(C=CC=C2CCC(=CC=Cc3ccc(O)c(OC)c3)C2=O)ccc1O | CI | 0 |
Cl.O=C1CCCC1CN1CCCCC1 | CI | 0 |
Cl.O=C1CCCC1CN1CCOCC1 | CI | 0 |
Cl.O=C1CCCC1CN1CCCC1 | CI | 0 |
Clc1ccc(C=Cc2nc3ccccc3s2)cc1Cl | CI | 0 |
CSC(=NS(=O)(=O)c1ccc(Cl)cc1)NCCCNC(=NS(=O)(=O)c1ccc(Cl)cc1)SC | CI | 0 |
CSC(=NS(=O)(=O)c1ccc(Cl)cc1)NCCCCNC(=NS(=O)(=O)c1ccc(Cl)cc1)SC | CI | 0 |
CSC(=NS(=O)(=O)c1ccc(Cl)cc1)NCCN=C(NS(=O)(=O)c1ccc(Cl)cc1)SC | CI | 0 |
CC(C)(C)C(=O)OC1C=CC(O)C2C3C=CC(C3)C12 | CI | 0 |
Nn1c(CCCCCCCCc2nnc(-c3c(O)ccc4ccccc34)n2N)nnc1-c1c(O)ccc2ccccc12 | CI | 0 |
Cc1ccc(-c2cc[n+]3c(n2)oc2ccccc23)cc1.[I-] | CI | 0 |
O=C(O)C(=O)O.O=c1oc2cccnc2n1CCCCN1CCN(c2ccccc2)CC1 | CI | 0 |
O=c1oc2cccnc2n1CCN1CCN(c2ccc(Oc3ccccc3)cc2)CC1 | CI | 0 |
COc1ccccc1N1CCN(Cn2c(=O)oc3cccnc32)CC1 | CI | 0 |
CC(c1ccccc1)n1c2ccccc2c2c(N)ncnc21 | CI | 0 |
Cc1ccc(SCC(CSCCO)OCn2cnc3c2NC(=N)NC32OCCO2)cc1 | CI | 0 |
COc1cc2c(c3[nH]cc(C(=O)O)c(=O)c13)NC(=O)CS2 | CI | 0 |
COc1cc2c(c([N+](=O)[O-])c1)NCCS2 | CI | 0 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(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 |
O=C1c2c(ccc3c2CCCC3)CC12Cc1ccc3c(c1C2=O)CCCC3 | CI | 0 |
O=C1c2cc3c(cc2CC12Cc1ccc4c(c1C2=O)CCCC4)CCCC3 | CI | 0 |
O=C1c2cc3c(cc2CC12Cc1ccc4c(c1C2=O)CCC4)CCCC3 | CI | 0 |
O=C1c2cc3c(cc2CC12Cc1cc4c(cc1C2=O)CCC4)CCCC3 | CI | 0 |
O=C1c2cc3c(cc2CC12Cc1ccc4c(c1C2=O)CCC4)CCC3 | CI | 0 |
C=C1c2cc3c(cc2CC12Cc1cc4c(cc1C2=O)CCC4)CCC3 | CI | 0 |
CC(=O)c1c2c(cc3c1CC1(Cc4cc5c(cc4C1)C(=O)CCC5)C3)CCCC2 | CI | 0 |
COC(=O)CCC(=O)c1ccc2c(c1)CC1(C2)Cc2ccc3c(c2C1)CCCC3=O | CI | 0 |
O=C1CCCc2cc3c(cc21)CC1(Cc2ccccc2C1)C3 | CI | 0 |
CCOC(=O)NN(C(=O)OCC)c1ccc(N=Nc2ccc(OC)cc2)n1C | CI | 0 |
N#Cc1cc2c(N)ncnc2nc1N1CCCC1 | CI | 0 |
CC(=O)OC1C=CC(OC(C)=O)C2C1C1C3C=CC=CC3C2S1=O | CI | 0 |
CCCCCC[n+]1noc(N)c1-c1ccc(-c2c(N)on[n+]2CCCCCC)cc1.[Cl-] | CI | 0 |
CCC(NC(=O)OC(C)(C)C)C(=O)NCP(=O)(OCc1ccc([N+](=O)[O-])cc1)OCc1ccc([N+](=O)[O-])cc1 | CI | 0 |
CSC1=C(c2ccc(C)cc2)N(c2ccccc2)C(=O)C(=O)N(c2ccccc2)C(c2ccc(C)cc2)=C(SC)SS1 | CI | 0 |
C=CCN1CC2CON(C(=O)C(OC)(c3ccccc3)C(F)(F)F)C2C1C(C)C | CI | 0 |
Nc1nc(SC2CCCCC2)nc2c1ncn2C1OC(CO)C(O)C1O | CI | 0 |
CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(COCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1 | CI | 0 |
CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NC(CCC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)OCc1ccc([N+](=O)[O-])cc1 | CI | 0 |
COC(=O)c1ccccc1CC1Cc2ccc3c(c2C1=O)CCCC3 | CI | 0 |
O=C1OC(C2Cc3ccc4c(c3C2=O)CCCC4)c2ccccc21 | CI | 0 |
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