smiles
stringlengths 4
580
| activity
stringclasses 3
values | HIV_active
int64 0
1
|
|---|---|---|
Cn1c(=O)n(C2(C)C[Se]C2)c2ccccc21 | CI | 0 |
O=c1n(CC2CS2)c2ccccc2n1CC1CS1 | CI | 0 |
O=c1n(CCCCn2c(=O)n(CC3CS3)c3ccccc32)c2ccccc2n1CC1CS1 | CI | 0 |
CC1(n2nc(-c3ccccc3)n(-c3ccccc3)c2=O)CSC1 | CI | 0 |
Cn1c(=O)n(C2(C)CSC2)c2ccccc21 | CI | 0 |
O=c1sc2ccccc2n1CC1CS1 | CI | 0 |
O=c1n(CC2CO2)c2ccccc2n1CC1CS1 | CI | 0 |
Cn1c(=O)n(CC2CS2)c2ccccc21 | CI | 0 |
N=c1ccn(CC2OCC(CO)O2)c(=O)[nH]1 | CI | 0 |
CCN(CC)CCCNc1ncc(C)c2c1c1ccc3c(O)cccc3c1n2C | CI | 0 |
CCC1C(=O)OCc2c1cc1n(c2=O)CCC12OCCO2 | CI | 0 |
N#Cc1c2ccccc2cn1-c1ccc(F)cc1 | CI | 0 |
C#CC1(O)CCC2C3CCc4cc(Oc5nc(F)nc(-c6c7ccccc7c7sc8ccccc8n67)n5)ccc4C3CCC21C | CI | 0 |
C#CC1(O)CCC2C3CCc4cc(Oc5nc(F)nc(-c6c7ccccc7c7n6CCS7)n5)ccc4C3CCC21C | CI | 0 |
Oc1ncnc2c1nnn2CCCCCCCCCCCCn1nnc2c(O)ncnc21 | CI | 0 |
Oc1ncnc2c1nnn2CCCn1nnc2c(O)ncnc21 | CI | 0 |
Clc1ncnc2c1ncn2CCCCCCCCCCCCn1cnc2c(Cl)ncnc21 | CI | 0 |
Nc1c(Cl)ncnc1NCCCNc1ncnc(Cl)c1N | CI | 0 |
COc1ccc(C=Nn2cnc3c(c2=O)SC(=C2SC(=S)N(c4ccc(C)cc4)C2=O)N3c2ccccc2)cc1 | CI | 0 |
C=CCN1C(=C2SC(=S)N(c3ccc(C)cc3)C2=O)Sc2c1ncn(C)c2=O | CI | 0 |
Cc1ccc(N2C(=O)C(=C3Sc4c(nc(C)n(C)c4=O)N3c3ccccc3)SC2=S)cc1 | CI | 0 |
Cc1nc2c(sc(=NN)n2-c2ccccc2)c(=O)n1C | CI | 0 |
Cc1nc(O)c2sc(=NN)n(-c3ccccc3)c2n1 | CI | 0 |
O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(O)c2)C(OC(=O)c2cc(O)c(O)c(O)c2)C(OC(=O)c2cc(O)c(O)c(O)c2)C1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 | CI | 0 |
CC1(C)OC(=S)N(c2ccccc2)C12C=Cc1cc3ccccc3nc1S2 | CI | 0 |
C=CCN1C(=O)C(c2ccccc2)(c2ccccc2)NC1=S | CI | 0 |
Cc1ccc(C(=O)C=C2Nc3c(c(=O)oc4ccccc34)N=C2NC23CC4CC(CC(C4)C2)C3)cc1 | CI | 0 |
O=c1oc2ccccc2c2nc(O)c(NC34CC5CC(CC(C5)C3)C4)nc12 | CI | 0 |
N#CC(=Cc1ccc(O)c(O)c1)C(=O)NC1CCC(CC2CCC(NC(=O)C(C#N)=Cc3ccc(O)c(O)c3)CC2)CC1 | CI | 0 |
COc1cc(Cc2ccc3c(c2C#N)N(C)c2ccccc2S3)cc(OC)c1OC | CI | 0 |
O=C1c2ccccc2Sc2ccccc2N1C(=O)C1CC1 | CM | 1 |
Cn1c(=N)c2cnn(-c3ccccc3)c2n(C)c1=O | CI | 0 |
c1ccc(C2OCCO2)c(OCCOc2cc(OCCOc3ccccc3C3OCCO3)c(OCCOc3ccccc3C3OCCO3)cc2OCCOc2ccccc2C2OCCO2)c1 | CI | 0 |
O=C(OCc1ccccc1C1CSCSC1)c1cc(C(=O)OCc2ccccc2C2CSCSC2)c(C(=O)OCc2ccccc2C2CSCSC2)cc1C(=O)OCc1ccccc1C1CSCSC1 | CI | 0 |
O=Cc1ccccc1COC(=O)c1cc(C(=O)OCc2ccccc2C=O)c(C(=O)OCc2ccccc2C=O)cc1C(=O)OCc1ccccc1C=O | CI | 0 |
CCCc1c(C(=O)OCC)[nH]c(-c2ccc(-c3[nH]c(C(=O)OCC)c(CCC)c3C(=O)OCC)o2)c1C(=O)OCC | CI | 0 |
CCCc1c(C(=O)OCC)[nH]c(C(=O)CCC(=O)c2[nH]c(C(=O)OCC)c(CCC)c2C(=O)OCC)c1C(=O)OCC | CI | 0 |
O=C1c2ccccc2C(=O)N1Cc1ccccc1-c1c2ccc(n2)c(-c2ccccc2CN2C(=O)c3ccccc3C2=O)c2ccc([nH]2)c(-c2ccccc2CN2C(=O)c3ccccc3C2=O)c2ccc(n2)c(-c2ccccc2CN2C(=O)c3ccccc3C2=O)c2ccc1[nH]2 | CI | 0 |
Cn1c(=O)c2c(nc(C[N+]3([O-])CCOCC3)n2C)n(C)c1=O | CI | 0 |
Oc1cc(CN2CCOCCOCCOCCOCC2)c(O)cc1CN1CCOCCOCCOCCOCC1 | CI | 0 |
O=c1nc2n(c3nsnc13)CCO2 | CI | 0 |
O=C(NN1C(=O)C(Cl)C1c1c(O)ccc2ccccc12)c1ccccc1O | CI | 0 |
Cc1cc(O)nc(NN2C(Cl)C(=O)C2c2c(O)ccc3ccccc23)n1 | CI | 0 |
Cc1cc(O)nc(NN2C(Cl)C(=O)C2c2ccco2)n1 | CI | 0 |
COc1cc2c(cc1OC)C(C1(O)CCCCC1)NCC2 | CI | 0 |
COc1c2c(cc3c(CCc4ccccc4)cc(=O)oc13)CCC(C)(C)O2 | CI | 0 |
CCCCCCCSc1nc2c(C(=O)OCC)ncn2c2ccccc12 | CI | 0 |
CC(C)(C)[Si](OC1CC(n2cnc3c(N)ncnc32)OC1CO)(c1ccccc1)c1ccccc1 | CI | 0 |
Cc1cn(C2CC(OC3CCCCO3)C(CO)O2)c(=O)[nH]c1=O | CI | 0 |
Nc1ncnc2c1ncn2C1CC(OCc2ccccc2[N+](=O)[O-])C(CO)O1 | CI | 0 |
Nc1ncnc2c1ncn2C1CC(OC2CCCCO2)C(CO)O1 | CI | 0 |
COc1ccc(-c2nnc3c4ccccc4sn23)cc1 | CI | 0 |
Nc1cc(-c2ccccc2)nn1-c1nsc2ccccc12 | CI | 0 |
Cc1cc(C)n(-c2nsc3ccccc23)n1 | CI | 0 |
CCn1cnnc1-c1nsc2ccccc12 | CI | 0 |
COc1ccc(Nc2nnc(-c3nsc4ccccc34)s2)cc1 | CI | 0 |
c1ccc(Nc2nnc(-c3nsc4ccccc34)o2)cc1 | CI | 0 |
CCNC(=S)NNC(=O)c1nsc2ccccc12 | CI | 0 |
O=C(CC(C(=O)c1ccsc1)c1cccs1)c1cccs1 | CI | 0 |
CN1C2CCC1C(=Cc1cccc3c1OCO3)C(=O)C2=Cc1cccc2c1OCO2 | CI | 0 |
CCOC(=O)C12CCC(=O)C=C1C(C)C(=O)CC2 | CI | 0 |
CC1=CC(=O)OC2(C1)CC1CCC2CN1C.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1 | CI | 0 |
CN(C(=O)c1ccccc1)c1ccc2c(c1)C(=O)c1ccccc1C2=O | CI | 0 |
CC1CC23C4CCCN2CC2OC2C13C1CC4OC1=O | CI | 0 |
CCC1C[N+]23CCc4c([nH]c5ccccc45)C2CC1CC3.Cc1ccc(S(=O)(=O)[OH2+])cc1 | CI | 0 |
O=C(O)C12CC3CC(C1)C2C=C3P(=O)(O)O | CI | 0 |
CC(=CCO)CCC1=C(C=O)CC(OC2OCC(O)C(O)C2O)C2C(C)(CO)CCCC12C | CI | 0 |
O=S(Cc1ccccn1)c1nc2ccccc2nc1-c1ccccc1 | CI | 0 |
c1ccc(-c2nc3ccccc3nc2SCc2cccnc2)cc1 | CI | 0 |
O=S(Cc1cnc2ccccc2c1)c1nc2ccccc2nc1-c1cccs1 | CI | 0 |
O=S(Cc1ccccc1)c1nc2ccccc2nc1-c1cccs1 | CI | 0 |
c1cncc(CSc2nc3ccccc3nc2-c2cccs2)c1 | CI | 0 |
COC(=O)c1ccc(OCc2ccc3oc(=O)c(-c4ccccc4)nc3c2)cc1 | CI | 0 |
Cc1ccc2oc(=O)c(-c3ccccc3)nc2c1 | CI | 0 |
O=C1c2nc3n(c2C(=O)c2c1nc1n2CCC1)CCC3 | CI | 0 |
CON=C(C(=O)Nc1c[n+](CC(=O)[O-])cs1)c1csc(=N)[nH]1 | CI | 0 |
COC(=O)c1c2cccccc-2c(Cc2c3cccccc-3c(C(=O)OC)c2O)c1O | CI | 0 |
ON=C(Nc1ccc(-c2ccc(NC(=NO)C(=NO)c3ccccc3)cc2)cc1)C(=NO)c1ccccc1 | CI | 0 |
CC(C)(C)C1=CC(=C2C(=O)C(=O)c3ccccc3C2=O)C=C(C(C)(C)C)C1=O | CI | 0 |
O=[N+]([O-])[OH+][Au-3]12[P-](c3ccccc3)(c3ccccc3)[Au-3]1([OH+][N+](=O)[O-])[P-]2(c1ccccc1)c1ccccc1 | CI | 0 |
C1=C2CCC(Sc3ccccc3)C2C2(CCCCC1)OCCO2 | CI | 0 |
CC1=CC2C(C=C1)S(=O)(=O)N1CC21c1ccccc1 | CI | 0 |
CC(=O)N(C(C)=O)C1=C2c3ccccc3N(S(=O)(=O)c3ccccc3)C2n2c(=O)n(-c3ccccc3)c(=O)n2C1 | CI | 0 |
O=C1CC(=O)N(CCc2ccccc2)S(=O)(=O)N1CCc1ccccc1 | CI | 0 |
COc1ccc(-c2nc3c(nc2-c2ccc(OC)cc2)N(C)S(=O)(=O)NC3=N)cc1 | CI | 0 |
NC1=c2[nH]c(-c3cccs3)nc2=NS(=O)(O)=N1 | CI | 0 |
NC1=c2[nH]c(-c3ccc([N+](=O)[O-])o3)nc2=NS(=O)(O)=N1 | CI | 0 |
Br.C(COc1cccnc1)=NNC1=NCCN1 | CI | 0 |
O=C(O)c1ccc(C2=Cc3cc(Cl)ccc3OC2)cc1 | CI | 0 |
CN(CCO)c1nc(=O)c2c(n1C1OC(CO)C(O)C(O)C1O)CCCC2 | CI | 0 |
CN(CCO)c1nc(O)c2c(n1)CCNC2 | CI | 0 |
CN(CCO)c1nc(O)c2c(n1)CCC2 | CI | 0 |
COC(=O)N1CCc2c(O)nc(N(C)CCO)nc2C1 | CI | 0 |
c1cnc2c(c1)-n1cccc1C1(CCSC1)NN2 | CI | 0 |
Br.c1cnc2c(c1)-n1cccc1C1(CCSCC1)NN2 | CI | 0 |
CC(C)N1CCC2(CC1)NNc1ncccc1-n1cccc12.Cl | CI | 0 |
CCCc1nc(SCCCCCCCCSc2nc(CCC)c(-c3ccc(F)cc3)[nH]2)[nH]c1-c1ccc(F)cc1.CS(=O)(=O)O | CI | 0 |
Cc1cc([N+](=O)[O-])c(C)c2c1[nH]c1ccc(C(CCC3CCCC3)=NN)cc12 | CI | 0 |
C=C(C)C1Cc2c(cc(OC)c3c(=O)c4ccccc4n(C)c23)O1 | CI | 0 |
COC(=O)C1C2C=CC(C2)N1C(C)c1ccccc1 | CI | 0 |