smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
N#CC12C(=O)NC(=O)C1(C#N)C2c1ccccc1 | 0 |
CCOC(=O)C1(C#N)C(C#N)(C#N)C1(CC)CC | 0 |
NC(=O)C12C(=O)NC(=O)C1(C(=O)O)C2C1CCCCC1 | 0 |
CCOC(=O)C(Br)C#N.CCOC(=O)C1(C#N)C(C#N)(C#N)C12CCCCC2 | 0 |
COC(=O)C1(C(=O)OC)C2(CCCC2)C1(C(=O)OC)C(=O)OC | 0 |
CC1(C)CCCOc2ccc(C(=O)O)cc21 | 0 |
N#CC1=C(N)C(C#N)(C#N)C2(CCCC2)C2CCC=C12 | 0 |
ClC(c1ccccc1)(c1ccccc1)c1cccc(-c2cccc(C(Cl)(c3ccccc3)c3ccccc3)c2)c1 | 0 |
O=C1NC(=O)C2(CC2)N1 | 0 |
CC1(C)C(C(=O)O)C1C(=O)O | 0 |
N#CC(C#N)=Cc1ccc([N+](=O)[O-])cc1 | 0 |
CCC1(C)C(C#N)(C#N)C1(C#N)C#N | 0 |
CCCC1C(C#N)(C#N)C1(C#N)C#N | 0 |
Cc1c(C)c(C)c2c(c1C)CC2=NO | 0 |
CC1CCCCC12C(C#N)(C#N)C2(C#N)C#N | 0 |
N#CC1(C#N)C(C#N)(C#N)C12CCCCCC2 | 0 |
O=C(O)C1C2CC(C1C(=O)O)C1C2N1S(=O)(=O)c1ccccc1 | 0 |
O=C1OC(=O)C2C3CC(C12)C1C3N1S(=O)(=O)c1ccccc1 | 0 |
NC(=O)C1C2CC3C(NC(=O)C31)C2O | 0 |
CC1(CO)CCCC2(C)C1CCC1CC3C=CC12C1C(=O)OC(=O)C31 | 0 |
Cc1cc(C=O)c(C)c2c1[nH]c1ccccc12 | 0 |
CC(=O)OCC1OC(n2cc(C(F)(F)F)c(=O)[nH]c2=O)CC1OC(C)=O | 0 |
CCCCOC(=O)c1c2nc3c(C(=O)OCCCC)ccc(C)c3oc-2c(C)c(=O)c1NC(C)=O | 0 |
CSc1nnc(CF)c(O)n1 | 0 |
Cc1nc2c(S)ncnc2n1Nc1ccccc1 | 0 |
[O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)sc1scc[n+]12 | 0 |
[O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12 | 0 |
Clc1ccc(SSc2ccc(Cl)cn2)nc1 | 0 |
Cc1csc2[nH]c3ccccc3[n+]12.[O-][Cl+3]([O-])([O-])O | 0 |
O=S(=O)(O)c1cccc2c1CN1CCCCC1C2 | 0 |
[O-][Cl+3]([O-])([O-])O.c1ccc(-c2csc3[nH]c4ccccc4[n+]23)cc1 | 0 |
CN(C)c1ccc(C=Cc2cc[n+]3cc(-c4ccccc4)sc3n2)cc1.[O-][Cl+3]([O-])([O-])O | 0 |
Oc1cc2ccccc2c2sc(-c3ccccc3)c(-c3ccccc3)[n+]12.[O-][Cl+3]([O-])([O-])O | 0 |
CC1(C)OC2=C(CC1Br)C(=O)C(=O)c1ccccc12 | 0 |
Cc1ccc(S(=O)(=O)O)cc1.Oc1cnnc(O)n1 | 0 |
COc1ccccc1C=CC(=O)C=Cc1ccccc1O | 0 |
O=P(Cc1ccccc1)(Cc1ccccc1)P(Cc1ccccc1)Cc1ccccc1 | 0 |
CC(=O)Nc1ccc(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)cn1 | 0 |
CC(C)COC(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O.c1ccc(CNCCNCc2ccccc2)cc1 | 0 |
O=S1(=O)CCC(Br)c2ccccc2C1 | 0 |
COc1ccc2c(c1OC)C1CCCCC1SCC2=O | 0 |
O=C1CCCc2sccc21 | 0 |
CCOC(=O)c1c(N)sc2c1CCCC2 | 0 |
O=C1OC(=C(Cl)Cl)C2C3c4ccccc4C(c4ccccc43)C12 | 0 |
CN1CCC23c4ccccc4NC1C21CCN(C)C3Nc2ccccc21 | 0 |
CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C | 0 |
COc1ccc(C(=O)C2COC(=O)C2=O)cc1OC | 0 |
CC(C)(C)N=P(c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
Clc1cc2cc3c(Br)coc3nc2cc1Cl | 0 |
Clc1ccc2nc3occ(Br)c3cc2c1 | 0 |
CCOC(=O)C(CO)c1nc2c(nc1O)c(=O)n(C)c(=O)n2C | 0 |
C1CCNC1.O=C1Nc2ccccc2C1=Cc1cc(Cl)cc(Cl)c1O | 0 |
Cn1c(=O)c2nc(O)c(C(CO)C(=O)c3ccccc3)nc2n(C)c1=O | 0 |
S=C(NNc1ccccc1Oc1ccccc1)NNc1ccccc1Oc1ccccc1 | 0 |
CCCCS(C)=NS(=O)(=O)c1ccc(C)cc1 | 0 |
COc1cc2ccccc2ccc1=NO | 0 |
Cc1ccc(C2(O)c3cccc4cccc(c34)C2(O)c2ccc(C)cc2)cc1 | 0 |
CN1C(=N)C(=NO)C(=O)N(C)C1=O | 0 |
c1ccc2nocc2c1 | 0 |
Cn1cnc2c(C#N)c(C#N)nn2c1=O | 0 |
O=c1ccc2ccccc2n1O | 0 |
CN1CCc2c(sc(N)c2C#N)C1 | 0 |
O=C1CCc2nc3ccccc3c(=O)n21 | 0 |
COc1ccc2c(c1)CCc1cnoc1-2 | 0 |
COc1ccc2c(c1)CCc1cnc(S)nc1-2 | 0 |
CCOC(=O)CC(C#N)(CC(=O)OCC)C(=O)OCC | 0 |
CCOC(=O)C(C#N)(Cc1ccc2ccccc2n1)Cc1ccc2ccccc2n1 | 0 |
CN1C(=O)C(O)Nc2ncncc21 | 0 |
O=C(O)c1onc2cc([N+](=O)[O-])ccc12 | 0 |
CCn1cnc2[nH]cc(C#N)c2c1=O | 0 |
Cn1cnc2nc3ncn(C)c3cc21 | 0 |
CCOC(=O)C1(O)Nc2ncncc2N(C)C1=O | 0 |
OCC1OC(n2ccc3c(O)ncnc32)C(O)C1O | 0 |
c1ccc2sc(-c3c4ccccc4cc4c3ccc3ccccc34)cc2c1 | 0 |
OC1(c2cccc3ccccc23)CCCc2cc3c(ccc4ccccc43)cc21 | 0 |
Cn1c(=S)c2c(nc(SCCc3ccccc3)n2CCc2ccccc2)n(C)c1=O | 0 |
CCOC(CC1(O)C(=O)N(Cc2ccccc2)c2ccccc21)OCC | 0 |
CCOC(=O)C=C1C(=O)N(Cc2ccccc2)c2ccccc21 | 0 |
CCOC(=O)CC1(O)C(=O)N(Cc2ccccc2)c2ccccc21 | 0 |
CC(=O)Nc1ccc(C=NNC(=S)NC2CN3CCC2CC3)cc1 | 0 |
Cn1c(=O)[nH]c2nncnc2c1=O | 0 |
CN(C)Cc1nc(O)nc(O)c1O | 0 |
Cc1cc([N+](=O)[O-])c(O)nc1C | 0 |
CCCCOP(=O)(N=COC(C)C)OCCCC | 0 |
CN(CC(O)C(O)C(O)C(O)CO)CN1C(=O)C(=O)c2ccccc21 | 0 |
Cc1cc(=O)c2c(o1)C(=O)c1occc1C2=O | 0 |
CN1CCCC1C(=O)c1oc(CO)cc(=O)c1O | 0 |
Oc1ccc(Cc2nccc3cc(O)c(O)cc23)cc1O | 0 |
CC(=O)OC1CC2C(C)(C)CCCC2(C)C2C(=O)C(O)=C(C(C)C)C(=O)C12 | 0 |
CC1CCC2N(C1)CC1C3(O)CC45OC6(O)C(O)CCC4(C)C6CCC5C3(O)CC(O)C1(O)C2(C)O | 0 |
NNC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 | 0 |
Cc1ccc(Oc2nc(Cl)nc(Oc3ccc(C)cc3)n2)cc1 | 0 |
O=C(NNc1nc(Cl)nc(Cl)n1)c1ccccc1 | 0 |
Cc1ccc[n+]([NH-])c1N | 0 |
O=S(=O)(c1ccc(I)cc1)c1ccc(I)cc1 | 0 |
CC(=O)Nc1ccc(S(=O)(=O)N=C(C2CCCC2)N2CCCC2)cc1 | 0 |
COc1ccc2c3c1OC1CC(O)C=CC31CCN(C)C2 | 0 |
Clc1cc(Cl)c(OCC#CI)cc1Cl | 0 |
c1nn2cnnc2s1 | 0 |
Cc1nn2cnnc2s1 | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.