smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
Nn1c(-c2ccccc2)nn(C(=O)c2ccccc2)c1=O | 0 |
Cc1ccc(C=Nn2c(Cc3ccccc3)n[nH]c2=O)cc1 | 0 |
Cc1ccc(-c2n[nH]c(=O)n2N=Cc2ccccc2)cc1 | 0 |
O=c1[nH]nc(Cc2ccccc2)n1N=Cc1cccnc1 | 1 |
O=c1[nH]nc(-c2ccccc2)n1N=Cc1cccnc1 | 0 |
O=c1[nH]nc(Cc2ccccc2)n1N=Cc1ccncc1 | 1 |
O=c1[nH]nc(-c2ccccc2)n1-c1ccncc1 | 0 |
CCc1n[nH]c(=O)n1-c1ccncc1 | 0 |
Cc1n[nH]c(=O)n1-c1cccnc1 | 0 |
Cc1n[nH]c(=O)n1C1CCCC1 | 0 |
CN(C)Cc1cc(C(=O)C=Cc2ccccc2)cc(CN(C)C)c1O.Cl | 0 |
CN(C)Cc1cc(C(=O)C=Cc2ccc(Cl)cc2)cc(CN(C)C)c1O.Cl | 0 |
COc1ccc(C=CC(=O)c2cc(CN(C)C)c(O)c(CN(C)C)c2)cc1.Cl | 0 |
CN(C)Cc1cc(C(=O)C=Cc2ccccc2Cl)cc(CN(C)C)c1O.Cl | 0 |
Cc1ccc(C=CC(=O)c2cc(CN(C)C)c(O)c(CN(C)C)c2)cc1.Cl | 0 |
CN(C)Cc1cc(C(=O)C=Cc2ccc(Cl)c(Cl)c2)cc(CN(C)C)c1O.Cl | 0 |
CN(C)Cc1cc(C(=O)C=Cc2ccc(Cl)cc2Cl)cc(CN(C)C)c1O.Cl | 0 |
CN(C)Cc1cc(C(=O)C=Cc2c(Cl)cccc2Cl)cc(CN(C)C)c1O.Cl | 0 |
CN(C)Cc1cc(C(=O)C=Cc2ccc(Br)cc2)cc(CN(C)C)c1O.Cl | 0 |
CN(C)Cc1cc(C(=O)C=Cc2ccc(F)cc2)cc(CN(C)C)c1O.Cl | 0 |
COC(=O)c1c(C)cccc1C1CN=NC12Cc1ccc(C)cc1C2=O | 1 |
COC(=O)c1cc(C)ccc1C1CN=NC12Cc1cccc(C)c1C2=O | 0 |
COC(=O)c1ccc(C)cc1C1CN=NC12Cc1cc(C)c(C)cc1C2=O | 0 |
COC(=O)c1cccc(C)c1C1CN=NC12Cc1c(ccc(C)c1C)C2=O | 0 |
COC(=O)c1cccc(C)c1C1CN=NC12Cc1cc(C)cc(C)c1C2=O | 0 |
COC(=O)c1c(C)cccc1C1CN=NC12Cc1ccc(C)c(C)c1C2=O | 0 |
COC(=O)c1ccccc1C1CN=NC12Cc1c(ccc(C)c1C)C2=O | 0 |
COC(=O)c1ccccc1C1CN=NC12Cc1c(C)cc(C)cc1C2=O | 0 |
COC(=O)c1ccccc1C1CN=NC12Cc1cc3c(cc1C2=O)CCC3 | 0 |
COC(=O)c1ccccc1C1CN=NC12Cc1cc(C)cc(C)c1C2=O | 0 |
COC(=O)c1c(C)cccc1C1CN=NC12Cc1cc(C)c(C)cc1C2=O | 0 |
COC(=O)c1c(C)cccc1C1CN=NC12Cc1cc(C)cc(C)c1C2=O | 0 |
COC(=O)c1cc(C)ccc1C1CN=NC12Cc1c(C)cc(C)cc1C2=O | 0 |
COC(=O)c1ccccc1C1CN=NC12Cc1ccc(C)c(C)c1C2=O | 0 |
COC(=O)c1cc(C)ccc1C1CN=NC12Cc1ccc(C)cc1C2=O | 0 |
COC(=O)c1ccccc1C1CN=NC12Cc1cc(C)c(C)cc1C2=O | 0 |
COC(=O)c1ccccc1C1CN=NC12Cc1ccc3c(c1C2=O)CCC3 | 0 |
COC(=O)c1ccccc1C1CN=NC12Cc1c(C)ccc(C)c1C2=O | 0 |
COC(=O)c1c(C)cccc1C1CN=NC12Cc1ccccc1C2=O | 1 |
COC(=O)c1c(C)cccc1CC1Cc2c(C)cccc2C1=O | 0 |
Cc1ccc(C)c2c1CC(Cc1ccccc1C(=O)O)C2=O | 0 |
COC(=O)c1ccccc1CC1Cc2c(C)ccc(C)c2C1=O | 0 |
CSC(=O)C=C1SSC(=CC(=O)SC)S1 | 0 |
CNC1(C(=O)O)CC1 | 0 |
CN(C)C1(C(=O)O)CC1.Cl | 0 |
C[N+](C)(C)C1(C(=O)[O-])CC1 | 0 |
OC(=[OH+])C1([n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)CC1 | 0 |
CCOC(=O)C1(N)CC1.Cl | 0 |
CCN1C(c2ccccc2)=CC(c2ccccc2)(C(Cl)(Cl)Cl)C=C1c1ccccc1 | 0 |
C=C(c1ccccc1)c1ccccc1-c1cc(-c2ccccc2)cc(-c2ccccc2)n1 | 0 |
BrC1(c2ccccc2)C[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc21.[Br-] | 0 |
CCOC1=C(c2ccccc2)N2CCCCC2O1 | 0 |
C=C(C(=O)O)C1CCC2(C)CC(O)CC(=C)C2C1 | 0 |
C=C(C(=O)O)C1CCC2(C)CCCC(C)(O)C2C1 | 0 |
O=C(O)c1cccc(C=Cc2ccc(N=Nc3cc(S(=O)(=O)O)c4cccnc4c3O)cc2C(=O)O)c1.[NaH] | 0 |
O=C(O)c1cccc(C=Cc2ccc(N=Nc3c(O)cc(O)cc3C(=O)O)cc2C(=O)O)c1.[NaH] | 0 |
COc1cccc(C(=O)NC2C(O)C(CO)OC2n2cnc3c(N)ncnc32)c1 | 0 |
c1ccc2c3ccn4ccc5c6ccccc6[nH]c5c4c-3nc2c1 | 0 |
CCOP(=O)(OCC)C1C(CO)OC(n2ccc(=O)[nH]c2=O)C1O | 0 |
CCOP(=O)(O)C1C(CO)OC(n2ccc(=O)[nH]c2=O)C1O | 0 |
CCOP(=O)(OCC)C1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO | 0 |
O=C(O)c1ccc(C2SCc3nc4ccccc4n32)cc1 | 0 |
CCOC(=O)Cc1nc2c(O)ncnc2n1C1OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
NC(=O)Cc1nc2c(O)ncnc2n1C1OC(CO)C(O)C1O | 0 |
CCNC(=O)Cc1nc2c(O)ncnc2n1C1OC(CO)C(O)C1O | 0 |
OCCN(CCO)CCn1cnc2c(NCc3ccccc3)ncnc21 | 0 |
CCN(CC)c1ncnc2c1ncn2CCNC(CO)(CO)CO | 0 |
O=c1c(F)cn(Cc2c(Cl)cccc2Cl)c(=O)n1Cc1c(Cl)cccc1Cl | 0 |
C=C1C(=O)OC2C1CC1OC2C(C)CCCC(C)C2CCC1(C)O2 | 0 |
C=C1C(=O)OC2C1CC1OC2C(C)CCCC2(C)OC2CCC1(C)O | 0 |
c1cc2c(s1)-c1sccc1C21OCCO1 | 0 |
COC1SCC(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
COc1nc(=O)n(C2CC(F)C(CO)O2)cc1C | 1 |
Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)Cc3ccccc3C2)cc1 | 0 |
CCOc1cccc(C=Nc2ccccc2SSc2ccccc2N=Cc2cccc(OCC)c2O)c1O | 0 |
Clc1ccc(C2=CCN3CC=C(c4ccc(Cl)cc4)C23)cc1.O=C(O)C=CC(=O)O | 0 |
CN1C(=O)C2CCC(=O)N2c2cccnc21 | 0 |
CN1C(=O)C2CCCC(=O)N2c2cccnc21 | 0 |
CN1C(=O)CC2CCC(=O)N2c2cccnc21 | 0 |
O=C(COc1cc(=O)oc2ccccc12)c1ccccc1 | 0 |
CCN(CC)C(Sc1ccccc1)=C(C(Cl)=C(Cl)Cl)[N+](=O)[O-] | 0 |
O=[N+]([O-])C(Cl)=CC(=C(Cl)SCc1ccccc1)[N+](=O)[O-] | 0 |
O=[N+]([O-])C(=C(Cl)SCc1ccccc1)C(Cl)=C(Cl)Br | 0 |
O=[N+]([O-])C(=C1NCCN1)C(Cl)=C(Cl)Br | 0 |
O=[N+]([O-])C(=C(Cl)NCCO)C(Cl)=C(Cl)Br | 0 |
O=[N+]([O-])C(=C(Br)SCc1ccccc1)C(Cl)=C(Cl)Cl | 0 |
Cc1cc(C)n(C(=C(C(Cl)=C(Cl)Cl)[N+](=O)[O-])n2nc(C)cc2C)n1 | 0 |
Cc1ccc(NC(Sc2ccccc2)=C(C(Cl)=C(Cl)Cl)[N+](=O)[O-])c(C)c1 | 0 |
O=[N+]([O-])C(=C(Cl)Cl)C(Cl)=C(Cl)Br | 0 |
O=[N+]([O-])C(C(Cl)=C(Cl)Cl)=C(N(Cc1ccccc1)Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1 | 0 |
O=C(C1OC1c1cccc([N+](=O)[O-])c1)C12CC3CC(CC(C3)C1)C2 | 0 |
O=C(C1OC1c1ccc([N+](=O)[O-])cc1)C12CC3CC(CC(C3)C1)C2 | 0 |
O=C(C1OC1c1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2 | 0 |
O=C(C1OC1c1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2 | 0 |
O=C(C1OC1c1ccc(O)cc1)C12CC3CC(CC(C3)C1)C2 | 0 |
COc1ccc(C2OC2C(=O)C23CC4CC(CC(C4)C2)C3)cc1 | 0 |
O=C(C1OC1c1ccc(Br)cc1O)C12CC3CC(CC(C3)C1)C2 | 0 |
N#Cc1c2c(c(-c3cccs3)n(C3OC(CO)C(O)C(O)C3O)c1=S)CCc1ccccc1-2 | 0 |
CC(=O)OCC1OC(n2c(-c3cccs3)c3c(c(C#N)c2=S)-c2ccccc2CC3)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
COc1ccc(-c2c(C#N)c(S)nc3c2C(=O)CC(C)(C)C3)cc1 | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.