smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
CCC(CC)(CC(=O)O)CC(=O)O | 0 |
O=C1CCC2(CCCCC2)N1 | 0 |
Sc1nc2ccccc2nc1S | 0 |
N#CC1(c2ccccc2)CCNCC1 | 0 |
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2OC(=O)CCC2CCCC2)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O | 0 |
CC(=O)O.CCC(N)Cc1c[nH]c2ccccc12 | 0 |
CC1C2CCC3C4CC(=O)C56CC5CCC6(C)C4CCC32CN1C | 0 |
CCC1(C)CC(=O)NC1=O | 0 |
Cc1c2ccccc2n[c-](CN2CCOCC2)[n+]1=O | 0 |
Cc1c2ccccc2n[c-](CSCCO)[n+]1=O | 0 |
Cc1ccccc1SC[c-]1nc2ccccc2c(C)[n+]1=O | 1 |
Cc1cccc(SC[c-]2nc3ccccc3c(C)[n+]2=O)c1 | 1 |
Cc1ccc(SC[c-]2nc3ccccc3c(C)[n+]2=O)cc1 | 1 |
Cc1c2ccccc2n[c-](CSc2nc3ccccc3s2)[n+]1=O | 1 |
Cc1c2ccccc2n[c-](CS(=O)c2ccccc2)[n+]1=O | 0 |
Cc1c2ccccc2n[c-](CS(=O)(=O)c2ccccc2)[n+]1=O | 0 |
Cc1c2ccccc2n[c-](CSOCCO)[n+]1=O | 0 |
Cc1c2ccccc2n[c-](CS(=O)(=O)CCO)[n+]1=O | 0 |
Cc1c2ccccc2n[c-](CS(C)=O)[n+]1=O | 0 |
Cc1c2ccccc2n[c-](CS(C)(=O)=O)[n+]1=O | 0 |
Cc1c2cc(Br)ccc2n[c-](CCl)[n+]1=O | 0 |
Cc1c2ccccc2n[c-](CSc2n[nH]c(=S)s2)[n+]1=O | 0 |
Cc1c2ccccc2n[c-](CN2CCCCC2)[n+]1=O | 0 |
Cc1c2ccccc2n[c-](CSCC(O)CO)[n+]1=O | 0 |
OCCN1CCN(CCC=C2c3ccccc3Sc3ccc(Cl)cc32)CC1 | 0 |
c1ccc([PH](CC[PH](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1 | 0 |
CC1CN1SSN1CC1C | 0 |
CC1=NS(=O)(O)=c2cc(Cl)ccc2=N1 | 0 |
CN(C)C1C(O)=C(C(=O)NCNC(CO)(CO)CO)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC12 | 0 |
COC1C(O)CC(=O)OC(C)CC=CC=CC(OC2CCC(N(C)C)C(C)O2)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(N(C)C)C1O | 0 |
CN(C)C1C(O)=C(C(=O)NCNC(CCS(C)=O)C(=O)O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC12 | 0 |
CN(C)C1C(O)=C(C(=O)NCNC2(C(=O)O)CCCC2)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC12 | 0 |
CN1CCC(OC(c2ccccc2)c2ccc(Cl)cc2)C1.O=C(O)C=CC(=O)O | 0 |
Cn1c(=O)c2c(nc(NN=Cc3cccc(Br)c3)n2C)n(C)c1=O | 0 |
NC(=O)C(c1ccccc1)N1CCCCC1 | 0 |
CCOC(=O)C(C)(C(C)=O)c1nc(S)nc(S)n1 | 0 |
Cc1ccc(=O)n(Cc2ccccc2)n1 | 0 |
COc1cc[c-](C)[n+](=O)n1 | 0 |
CSc1nnc(N(C(C)C)C(C)C)c2nc[nH]c12 | 0 |
CSc1nnc(O)c2[nH]cnc12 | 0 |
OCCNc1nnc(NCCO)c2[nH]cnc12 | 0 |
Clc1ccc(CSc2nnc(SCc3ccc(Cl)c(Cl)c3)c3[nH]cnc23)cc1Cl | 0 |
C=CCSc1nnc(S)c2[nH]cnc12 | 0 |
O=C(O)CSc1nnc(S)c2[nH]cnc12 | 0 |
COc1cc2nncc(SCc3ccc(Cl)c(Cl)c3)c2cc1OC | 0 |
Sc1nncc(SCc2ccccc2)c1SCc1ccccc1 | 0 |
O=c1c(SCc2ccccc2)c(SCc2ccccc2)cnn1-c1ccccc1 | 0 |
c1ccc2c(N3CC3)nncc2c1 | 0 |
CN(C)c1ccc(C(=C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1 | 0 |
CN(C)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O | 0 |
CN(C)CCN1C(=O)C2(C)C3CCC(O3)C2(C)C1=O | 0 |
CCN(CC)CCNCC(O)CN1CCN(C)CC1 | 0 |
CC(C)(c1cc(Cl)c(O)c(CN2CCOCC2)c1)c1cc(Cl)c(O)c(CN2CCOCC2)c1 | 0 |
CC(C)C(O)S(=O)(=O)O | 0 |
COC(=O)c1ccc(N2CCOS(=O)OCC2)cc1OC(=O)c1ccccc1 | 0 |
N=C(NN)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(=N)NN)cc3)cc2)cc1 | 0 |
CCC(=O)OC1CC2=CC(=O)CCC2(C)C2CCC3(C)C(OC(=O)CC)CCC3C12 | 0 |
C(=Cc1ccnc2ccccc12)c1cccs1 | 0 |
C(=Cc1ccnc2ccccc12)c1ccc2c(c1)OCO2 | 0 |
COc1ccc(C=Cc2ccnc3ccccc23)cc1OC | 0 |
CN1CCCc2cc(C=Cc3ccnc4ccccc34)ccc21 | 0 |
CCOc1ccc(C=Cc2ccnc3ccccc23)cc1OCC | 0 |
COc1ccc(-c2coc3cc(OC)c(OC)c(OC)c3c2=O)cc1 | 0 |
CCN(CC)CCOc1ccc(C=C(C#N)c2ccc(OCCN(CC)CC)cc2)cc1 | 0 |
CCN(CC)CCOc1ccc(C(C#N)=Cc2cccc3ccccc23)cc1 | 0 |
CCN(CC)CCOc1ccc(C(C#N)=Cc2ccc3ccccc3c2)cc1 | 0 |
CCC(=C(C#N)c1ccc(F)cc1)c1ccc(OCCN(CC)CC)cc1 | 0 |
CCC(=C(C#N)c1ccc(OCCN(CC)CC)cc1)c1ccc(OCCN(CC)CC)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O | 0 |
CCC(=C(C#N)c1ccc(Cl)cc1)c1ccc(OCCN(CC)CC)cc1 | 0 |
CCCCCCCSc1ccc(C=C(C#N)c2ccc(OCCN(CC)CC)cc2)cc1 | 0 |
CCSc1ccc(C=C(C#N)c2ccc(OCCN(CC)CC)cc2)cc1 | 0 |
CCN(CC)CCOc1cccc(C=C(C#N)c2ccccc2)c1 | 0 |
CCN(CC)CCOc1ccc(C=C(C#N)c2ccc(N(CC)CC)cc2)cc1 | 0 |
CCN(CC)CCOc1ccc(C(C#N)=Cc2ccccc2OCCN(CC)CC)cc1 | 0 |
CCN(CC)CCOc1ccc(C(C#N)=Cc2ccc(SC(C)C)cc2)cc1 | 0 |
CCN(CC)CCOc1ccc(C(C#N)=Cc2ccc(OCCO)cc2)cc1 | 0 |
CC12CCC(O)CC1=CCC1C2CCC2(C)C3=NN=CC3CC12 | 0 |
CC12CCC3C(CCC4CC(O)CCC43C)C1Cc1cc3ccccc3nc12 | 0 |
Oc1ncc2[nH]c(=S)[nH]c2n1 | 0 |
O=C1C(=NO)C(c2ccccc2)Oc2ccccc21 | 1 |
Nc1c(-c2ccccc2)oc2ccccc2c1=O | 0 |
COc1ccc(-c2cc(=O)c3ccccc3o2)c(OC)c1OC | 0 |
CC(NCCCCCCNC(C)C(=O)O)C(=O)O | 0 |
Oc1cc(O)cc(-c2c(O)cc(O)cc2O)c1 | 0 |
CC(C)CCCCCCCCCCCCC(=O)NCC(=O)NC1C(O)C(O)C(Nc2ncnc3[nH]cnc23)OC1C(O)CO | 0 |
O=C(Nc1ccc(C(=O)O)c(O)c1)c1ccc(C(=O)Nc2ccc(C(=O)O)c(O)c2)cc1 | 0 |
C1CN(SSN2CCOCC2)CCO1 | 0 |
N=c1[nH]c(=S)ss1 | 0 |
CC1OC1C(=O)C1(O)C(C)C(O)C23OC2(C(O)c2c(O)cccc2C3=O)C1O | 0 |
OCC1OC(n2cnc3cncnc32)C(O)C1O | 0 |
Cc1cc2c(cc1C)NC(C)CC(=O)N2 | 0 |
COc1cc2c(cc1O)CC1c3c(cc(O)c(OC)c3-2)CCN1C | 0 |
Cc1ccc(S(=O)(=O)n2oc(=O)c(-c3ccccc3)c2N)cc1 | 0 |
Nc1o[nH]c(=O)c1-c1ccccc1 | 0 |
O=c1[nH]n(CCc2ccccn2)c(=O)c2ccccc12 | 0 |
O=c1[nH]n(CCc2ccncc2)c(=O)c2ccccc12 | 0 |
Nc1ccc(-c2nc3ccccc3s2)cc1S(=O)(=O)O | 0 |
O=C=[Fe]12(C3=CCC=C3)C(=O)[Fe]1(=C=O)(C1C=CC=C1)C2=O | 0 |
Cc1ccc2[nH]c3c(c2c1)[n+]([O-])c1ccccc1[n+]3[O-] | 0 |
CC(=O)Nc1cc(S(=O)(=O)O)cc2c(N=Nc3ccc(C(=O)Nc4ccc(N=Nc5ccc(S(=O)(=O)O)cc5)cc4)cc3)c(S(=O)(=O)O)cc(O)c12 | 0 |
Subsets and Splits
No saved queries yet
Save your SQL queries to embed, download, and access them later. Queries will appear here once saved.