smiles
stringlengths 4
580
| activity
stringclasses 3
values | HIV_active
int64 0
1
|
|---|---|---|
N=c1ccn(C2CSC(CO)CO2)c(=O)[nH]1 | CI | 0 |
N=c1[nH]c2c3nc(Nc4ccccc4)sc3nc(=S)n2c2sc(Nc3ccccc3)nc12 | CI | 0 |
N=c1[nH]c2c3nc(Nc4ccccc4)sc3nc(=O)n2c2sc(Nc3ccccc3)nc12 | CI | 0 |
Nc1ncnc2c1ncn2C1C(=O)C(CO)C1CO | CI | 0 |
CC12CCC(=O)N1c1cncnc1N2 | CI | 0 |
CC12CCC(=O)N1c1cnccc1N2 | CI | 0 |
COc1ccc2c(c1)CCC(OS(=O)(=O)CC13CCC(CC1=O)C3(C)C)C2=O | CI | 0 |
COC(=O)CC1CCC(c2ccn(S(=O)(=O)c3ccccc3)c2)=NO1 | CI | 0 |
CSCCCNC(=O)C(CSC)NC(=O)c1csc(CCNC(=O)C(NSc2ccccc2[N+](=O)[O-])C(C)O)n1 | CI | 0 |
C1CCC(NC2CCCCC2)CC1.CC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(NC(=O)OC(C)(C)C)C(=O)O | CI | 0 |
CC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(NC(=O)OC(C)(C)C)C(=O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C | CI | 0 |
CC1(C)OCC(C(=N)OCc2ccccc2)O1 | CI | 0 |
C=C1OC2OC(C)C(NC(=O)OCC(Cl)(Cl)Cl)C(OC(C)=O)C2O1 | CI | 0 |
COC1OC(C)C(NC(=O)OCC(Cl)(Cl)Cl)C2OC(C)(C)OC12 | CI | 0 |
COC1OC(C)C(=NO)C2OC(C)(C)OC12 | CI | 0 |
Cc1cc2c(ccc[n+]2[O-])[n+]([O-])c1 | CI | 0 |
NCCCNc1ccc2c(c1)[n+]([O-])c1ccccc1[n+]2[O-] | CI | 0 |
COc1cc(COC(=O)N2CC=CC2C(=O)O)c([N+](=O)[O-])cc1OC | CI | 0 |
COc1cc(COC(=O)NC(Cc2cccs2)C(=O)O)c([N+](=O)[O-])cc1OC | CI | 0 |
COc1cc(COC(=O)N2CCC2C(=O)O)c([N+](=O)[O-])cc1OC | CI | 0 |
COc1cc(COC(=O)N2CSCC2C(=O)O)c([N+](=O)[O-])cc1OC | CI | 0 |
COc1cc(COC(=O)N2CCCCC2C(=O)O)c([N+](=O)[O-])cc1OC | CI | 0 |
COc1cc2c(cc1OC)C1=Cc3cc(OC)c(OC)cc3C(C)N1C=C2 | CI | 0 |
C1=CC2c3ccc4cnccc4c3NCC2C1 | CI | 0 |
O=C(OCc1ccccc1)C(Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1 | CI | 0 |
CC(C(=O)OCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1 | CI | 0 |
CCOC(=O)c1csc(-c2nc(CCNC(=O)c3ccccc3)sc2Cl)n1 | CI | 0 |
COC(=O)C(NC(=O)c1ccccc1)c1ccco1 | CI | 0 |
COc1ccccc1-n1c(N)c2c(C)c(-c3ccccc3)[nH]c2nc1=S | CI | 0 |
C=CC(C)(C)c1nc[nH]c1C=C1NC(=O)C(C(C)C)NC1=O | CI | 0 |
CC1(C(=O)O)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1 | CI | 0 |
COc1ccc(C(=Cn2ccnc2)C(=O)c2ccc(OC)c(OC)c2)cc1 | CI | 0 |
O=C1OC2C=CC1C1(CCOC1=O)C2 | CI | 0 |
Cc1ccc(SC23C=CC(CC24CCOC4=O)OC3=O)cc1 | CI | 0 |
N#CC(=C(S)Nc1ccccc1)c1nc2ccccc2[nH]1 | CI | 0 |
C=CCC(N(C)C(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1 | CI | 0 |
CC12C(=CC(=O)CC1SCCS(=O)(=O)O)C(C#N)=C(N)N2c1ccc(Cl)c(Cl)c1.[NaH] | CM | 1 |
Cc1c2n(c(=O)[nH]c1=O)C1OC(CO)C(N=[N+]=[NH2+])C1O2 | CI | 0 |
CC12N=NNC1C(=O)NC2=O | CI | 0 |
CCCCCn1cnc2c1S(=O)(=O)N(C)C(NC(=O)c1ccccc1)=N2 | CI | 0 |
O=S1(=O)c2ncn(COCCO)c2N=C2NC(c3ccccc3)=[O+][Ag-][NH+]21 | CI | 0 |
CC1=CCC(O)C=CC(C)C(O)C(C)C=C(C)C(=O)c2c(O)c(C)cc3c2C(=O)C(N)=C(NC(=O)C=CC=CC=CC(C)C(O)CC1=O)C3=O | CI | 0 |
OC12CCC(=NOCc3ccccc3)CC1c1ccccc12 | CI | 0 |
OC12c3ccccc3C3CCC4(OCCO4)C3C1c1ccccc12 | CI | 0 |
CC1(c2cccc3c2C2(O)C=CC4(CCC32)OCCO4)OCCO1 | CM | 1 |
Cc1ccc(C)c2c1C1CCCCC3(OCCCO3)C21O | CI | 0 |
OC12c3ccccc3C1CCCCCCCCCC21OCCO1 | CI | 0 |
CC1(c2cccc(C3CCC4(C=CC3=O)OCCO4)c2)OCCO1 | CI | 0 |
COc1cccc2c1C(=O)C1(O)CCCCC21 | CI | 0 |
COC(OC)c1cccc2c1C(=O)CCC1(CC2)OCCCCO1 | CI | 0 |
CC1(c2cccc(C3CC4(CCC3=O)OCCCCO4)c2)OCCO1 | CI | 0 |
CC(=O)OC1c2ccccc2CCCCCCC12OCCO2 | CI | 0 |
O=C1c2ccccc2CCCCCCCCCCC12OCCCO2 | CI | 0 |
OC12c3ccccc3C1(N1CCOCC1)CCCCC21OCCCO1 | CM | 1 |
COc1cc(CCCC(O)COc2cccc3c2C2(O)CCCCCC32)cc(OC)c1.O=C(O)C(=O)O | CI | 0 |
COc1cccc2c1C1OC(=O)NC1CCCCC2 | CI | 0 |
OC12c3ccccc3C1CCCC2N1CCOCC1 | CI | 0 |
OC12c3ccccc3C1CCCCC2N1CCOCC1 | CI | 0 |
OC12c3ccccc3C1CCCCC2N1CCCC1 | CI | 0 |
OC12CCC3(O)c4ccccc4C3C1c1ccccc12 | CI | 0 |
OC12CCC3(OC4CCCCO4)c4ccccc4C3C1c1ccccc12 | CI | 0 |
CC(=O)OC12CCCC1C1(O)C(O)CCCC21 | CI | 0 |
O=C1CCCCCCC2=C1C(Sc1ccccc1)CC2 | CI | 0 |
O=C1CCCCCC=C2CCC(Sc3ccccc3)C12 | CI | 0 |
CC(=O)OC12CCCCCCC1C1(O)C(O)CCCC21 | CI | 0 |
O=C1C2=C(CCCCC2)C2CCCCC12O | CI | 0 |
O=C(O)OC12CCCCCC1C(=O)C1CCCCC12 | CI | 0 |
CC(=O)OC12CCCCCC1C1(O)C(O)CCCCC21 | CI | 0 |
C=CC(=O)c1ccc2c(c1)OCCOCCOCCOCCOCCO2 | CI | 0 |
C=C(C)C1CC=C(C)CCCC2(CCC3=C(CC(C(=C)C)CC=C(C)CCC3)O2)C(=O)C1 | CI | 0 |
OCC1CC(F)C(n2cnc3c(NOCc4ccccc4)ncnc32)O1 | CI | 0 |
NC(CCCC(N)P(=O)(O)c1ccccc1)P(=O)(O)c1ccccc1 | CI | 0 |
O=C(CC(CC(=O)Oc1c(Br)cc(Br)cc1C(=O)O)C(=O)Oc1c(Br)cc(Br)cc1C(=O)O)Oc1c(Br)cc(Br)cc1C(=O)O | CI | 0 |
Nc1ccccc1C(=O)C(Br)C(Br)c1ccc2c(c1)OCO2 | CI | 0 |
Cc1cc2oc(=O)[nH]c(=S)c2c(C)c1C | CI | 0 |
CC1(C)CC(=O)C2=C(C1)SC(=C1SC3=C(S1)C(=O)CC(C)(C)C3)S2 | CI | 0 |
CC(=O)C1=NN(c2ccccc2)C2(S1)SC(c1ccccc1)(c1ccccc1)c1ccccc12 | CI | 0 |
c1ccc(C2=NN(c3ccccc3)C3(S2)SC(c2ccccc2)(c2ccccc2)c2ccccc23)cc1 | CI | 0 |
CN1C(=O)N(C)C(N2CCCC2)c2c1nc1ccccn1c2=O | CI | 0 |
CCN1C(=O)N(C)C(O)c2c1nc1ccccn1c2=O | CI | 0 |
CCN(CC)C(=O)Cc1c(C(=O)N(CC)CC)c(=O)nc2sccn12 | CI | 0 |
CCN(CC)C(=O)c1c(N2CCOCC2)cc(N(CC)CC)oc1=O | CI | 0 |
COc1nc(NC2OCC(O)C(O)C2O)c(NC2OCC(O)C(O)C2O)c(=O)n1C | CI | 0 |
CC1(O)CCC2C(C)(C)C(O)CCC2(C)C1COc1ccc2ccc(=O)oc2c1 | CI | 0 |
C=C1CCC2C(C)(C)C(O)CCC2(C)C1COc1ccc2ccc(=O)oc2c1 | CI | 0 |
C=CC1(C)CCC(C(C)C(=O)C(C=C(C)C)OC(C)=O)C12C(=O)Oc1ccccc1C2=O | CI | 0 |
CC12CC(=O)OC(Cc3ccccc31)O2 | CI | 0 |
Cc1nc(O)nc2c1C(NCCCN(C)C)c1cc(Cl)ccc1N2 | CI | 0 |
Cc1ccc(C=NNC2c3cc(Cl)ccc3Nc3nc(O)nc(C)c32)cc1 | CI | 0 |
Cc1nc2nnnn2c2c1C(=O)Nc1ccccc1N2 | CI | 0 |
Cc1nc2nnc(C)n2c2c1C(=O)Nc1ccccc1N2 | CI | 0 |
C#CC1(O)CCC2C3CCc4cc(Oc5nc(F)nc(-n6c(C)nc7cc8ccccc8cc76)n5)ccc4C3CCC21C | CI | 0 |
C#CC1(O)CCC2C3CCc4cc(Oc5nc(F)nc(-c6c7cc8ccccc8cc7c7n6CCS7)n5)ccc4C3CCC21C | CI | 0 |
Cn1nc(-c2cccc(-c3nn(C)c(=NCCO)s3)n2)sc1=NCCO | CI | 0 |
CN1N=C2NCCNC3=NN(C)C(=NCCN=C1S2)S3 | CI | 0 |
CCNC1=Nc2ccccc2-n2c(nn3nc4ccccc4c23)N1CC | CM | 1 |
CCOC12SC(Nc3ccc(C)cc3)=NN1C(=S)N(C)N=C2C | CI | 0 |
COc1ccc(N=C([N-]n2c(=O)c(C)nn(C)c2=S)N(c2ccc(OC)cc2)c2n[n+]3c(=O)c(C)nn(C)c3s2)cc1 | CI | 0 |
O=C(NC(CO)C(=O)NC1c2ccsc2C(=O)C1O)OCc1ccccc1 | CI | 0 |
CC12N=NN(c3ccc([N+](=O)[O-])cc3)C1(O)c1ccccc1C2=O | CI | 0 |