smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
O=C(NN=C1CCCCC1)NN=C1CCCCC1 | 0 |
Cl.O=C(C=Cc1ccccc1)CCN1CCN(CCC(=O)C=Cc2ccccc2)CC1 | 0 |
CC1(C)[SH+][Cu-2](O)NC1C(=O)[O-] | 0 |
CCCCCCCCCCCCCCCC1(OC)C[N+](C)(C)CCO1.[I-] | 0 |
N#Cc1c(NC(=S)NC(=O)c2ccccc2)nc2c(c1-c1ccccc1)CCCC2 | 0 |
COc1ccc(-c2c(C#N)c(NC(=S)NC(=O)c3ccccc3)nc3c2CCCC3)cc1OC | 0 |
N#Cc1c(NC(=S)NC(=O)c2ccccc2)nc2c(c1-c1ccccc1)CCC2 | 0 |
Nc1nc(S)nc2nc3c(c(-c4ccccc4)c12)CCCC3 | 0 |
CSc1nc(N)c2c(-c3ccccc3)c3c(nc2n1)CCCC3 | 0 |
CCOC(=O)CSc1nc(N)c2c(-c3ccccc3)c3c(nc2n1)CCCC3 | 0 |
Nc1nc(SCCc2ccccc2)nc2nc3c(c(-c4ccccc4)c12)CCCC3 | 0 |
Nc1nc(SCC(=O)c2ccccc2)nc2nc3c(c(-c4ccccc4)c12)CCCC3 | 0 |
CCSc1nc(N)c2c(-c3ccccc3)c3c(nc2n1)CCC3 | 0 |
CCSc1nc(N)c2c(-c3ccc(OC)c(OC)c3)c3c(nc2n1)CCCC3 | 0 |
CCOC(=O)CSc1nc(N)c2c(-c3ccc(OC)c(OC)c3)c3c(nc2n1)CCCC3 | 0 |
COc1ccc(-c2c3c(nc4nc(SCCc5ccccc5)nc(N)c24)CCCC3)cc1OC | 0 |
COc1ccc(-c2c3c(nc4nc(SCC(=O)c5ccc(Br)cc5)nc(N)c24)CCCC3)cc1OC | 0 |
COc1ccc(-c2c3c(nc4nc(S)nc(S)c24)CCCC3)cc1OC | 0 |
COc1ccc(-c2c(-c3ccccc3)c(C)nc3nc(S)nc(S)c23)cc1OC | 0 |
COc1ccc(-c2c3c(nc4nc(SC)nc(SC)c24)CCCC3)cc1OC | 0 |
COc1ccc(-c2c(-c3ccccc3)c(C)nc3nc(SC)nc(SC)c23)cc1OC | 0 |
O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O | 0 |
CCN(CC)C(=S)S[Fe-](SC(=S)N(CC)CC)SC(CC(=O)O)C(=O)O | 0 |
c1ccc(N2CCN(c3ccccc3)C2)cc1 | 0 |
COc1ccc(C2Oc3ccc(Cl)cc3C=C2[N+](=O)[O-])cc1 | 0 |
COc1ccc(C2Oc3c(cccc3OC)C=C2[N+](=O)[O-])cc1 | 0 |
COc1cccc2c1OC(c1ccc(Cl)cc1)C([N+](=O)[O-])=C2 | 0 |
N#Cc1ccc(C2Oc3ccc(Cl)cc3C=C2[N+](=O)[O-])cc1 | 0 |
COc1cccc2c1OC(c1ccc(C#N)cc1)C([N+](=O)[O-])=C2 | 0 |
O=C(C=Cc1ccc2c(c1)OCO2)c1ccc(O)cc1 | 0 |
COc1cc(C=C2CC(C)CC(=Cc3ccc(O)c(OC)c3)C2=O)ccc1O | 0 |
O=c1cc(CBr)c2ccc(O)cc2o1 | 0 |
CCOC(=O)C1=CCOc2cc(N(C)C)ccc21 | 0 |
CCOC(=O)CC1c2ccc(O)cc2OC(=O)C1c1ccc(N)cc1 | 0 |
OC1NC2Nc3ccccc3NC2NC1O | 0 |
O=Cc1c(O)nc(O)nc1C(=O)O | 0 |
CCOC(=O)Cc1cc(=O)oc2cc(O)ccc12 | 0 |
N#Cc1c(-c2ccc([N+](=O)[O-])cc2)c(=O)oc2cc(O)ccc12 | 0 |
O=C(O)Cc1nc(O)nc(O)c1CCl | 0 |
O=C(O)c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c(O)c(Br)cc12.[NaH] | 0 |
O=C(O)c1nc(O)nc(O)c1I | 0 |
O=[N+]([O-])c1ccc2c(c1)NC(O)C(O)N2 | 0 |
Clc1nc2cc3nc(Cl)c(Cl)nc3cc2nc1Cl | 0 |
Nc1nc2ccccc2nc1N | 0 |
O=C1OCc2c(O)nc(O)nc21 | 0 |
Cc1c(O)nc(O)nc1C(=O)O | 0 |
Cc1ccc(S(=O)(=O)Nc2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1 | 0 |
O=NC1C(=O)NC(=O)NC1=O | 0 |
Cc1nc(O)nc(O)c1CO | 0 |
O=Cc1nc(O)nc(O)c1CO | 0 |
Cl.Nc1cc(N)c(N)cc1N | 0 |
Cc1ccc(S(=O)(=O)O)cc1.c1ccc2[nH]c3[nH]c4[nH]c5ccccc5[nH]c4[nH]c3[nH]c2c1 | 0 |
CN(C)c1cccc(C=C(C#N)c2ccccc2)c1 | 0 |
CN(C)c1ccc(C=CC=C(C#N)c2ccccc2)cc1 | 0 |
Cc1ccc2c(c1-c1c(C)ccc3c1C(=O)c1ccccc1C3=O)C(=O)c1ccccc1C2=O | 0 |
CSc1cc(O)nc(O)n1 | 0 |
Cc1c([N+](=O)[O-])ccc2c1C(=O)c1ccccc1C2=O | 0 |
O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21 | 0 |
c1ccc2nc3nc4ccccc4nc3nc2c1 | 0 |
Oc1nc2nc3ccccc3nc2nc1O | 0 |
Cc1c(-c2ccc(N)cc2)c(=O)oc2cc(O)ccc12 | 0 |
CCOC(=O)CCc1ccc(NC(=O)C=Cc2ccc([N+](=O)[O-])o2)cc1 | 0 |
Cc1ccc(C=C(C(=O)O)C(=O)O)o1 | 1 |
O=C(O)C(=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1)C(=O)O | 0 |
O=Cc1ccc(-c2ccc(S(=O)(=O)O)cc2)o1 | 0 |
O=C(O)Cc1c(-c2ccc([N+](=O)[O-])cc2)c(=O)oc2cc(O)ccc12 | 0 |
CCN(CC)C(=S)Nc1ccc(-c2cc3ccc(O)cc3oc2=O)cc1 | 0 |
CCOC(=O)CC1c2ccc(O)cc2OC(=O)C1c1ccc([N+](=O)[O-])cc1 | 0 |
C=C(C(N)=O)c1ccc([N+](=O)[O-])o1 | 0 |
CC12C(=O)OC(=O)C1(C)C1C=CC2O1 | 0 |
[N-]=[N+]=NCCCCCCCCCCCC(=O)O | 0 |
O=C(O)CCCCCCCCCCCCl | 0 |
O=C(O)CCCCCCCCCc1ccccc1 | 0 |
CCCCCSCCCCCCCC(=O)O | 0 |
CSC1=C(SC)C(=O)c2cn(C)c(=O)cc2C1=O | 0 |
OC1C#CCSCC#CC=C1 | 0 |
O=C(OC1C#CCSCC#CC=C1)c1cnc2ccccc2n1 | 0 |
CC1OC(c2c(O)ccc3ccccc23)CC(N(C)C)C1O | 0 |
CCCCn1c(=O)[nH]c2c(N)ncnc21 | 0 |
N#Cc1[nH]c(=S)[nH]c1N | 0 |
O=C(Nc1nc2c(O)ncnc2s1)c1ccccc1 | 0 |
COc1ccc2c(c1)OCC1c3cc(O)c4c(OC)cccc4c3OC21 | 0 |
COc1ccc2c(c1)OCC1c3cc(O)c4c(OCc5ccccc5)cccc4c3OC21 | 0 |
Cc1ccc(-n2cc(-c3ccc(Cl)cc3)c(C#N)c2N)cc1 | 0 |
CCOC=Nc1c(C#N)c(-c2ccc(Cl)cc2)cn1-c1ccc(C)cc1 | 0 |
Cc1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(=N)n(N)cnc32)cc1 | 0 |
CC1=NN2C=Nc3c(c(-c4ccc(Cl)cc4)cn3-c3ccc(C)cc3)C2N1 | 0 |
Cc1ccc(-n2cc(-c3ccc(Cl)cc3)c3c2N=CN2N=C(c4cccs4)NC32)cc1 | 0 |
Cc1ccc(-n2cc(-c3ccc(Cl)cc3)c3c2N=CN2N=C(c4ccco4)NC32)cc1 | 0 |
CCCCCCCCCCN(CCCCCCCCCC)C(=O)COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCC(=O)N(CCCCCCCCCC)CCCCCCCCCC)Cc1cc(C(C)(C)C)cc(c1OCC(=O)N(CCCCCCCCCC)CCCCCCCCCC)Cc1cc(C(C)(C)C)cc(c1OCC(=O)N(CCCCCCCCCC)CCCCCCCCCC)C2 | 0 |
COCCN(CCOC)C(=O)COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCC(=O)N(CCOC)CCOC)Cc1cc(C(C)(C)C)cc(c1OCC(=O)N(CCOC)CCOC)Cc1cc(C(C)(C)C)cc(c1OCC(=O)N(CCOC)CCOC)Cc1cc(C(C)(C)C)cc(c1OCC(=O)N(CCOC)CCOC)C2 | 0 |
[O+]#C[Mo+]1234(C#[O+])(C#[O+])([Mo+]5678(C#[O+])(C#[O+])(C#[O+])C9=C5[C-]6C7=C98)C5=C1[C-]2C3=C54 | 0 |
S=C1Nc2ccccc2SC1c1ccccc1 | 0 |
CN1C(=S)C(c2ccccc2)Sc2ccccc21 | 0 |
O=C1CC(c2ccccc2)S(=O)c2ccccc2N1 | 0 |
O=S1(=O)c2ccccc2NC(=S)CC1c1ccccc1 | 0 |
S=C1CC(c2ccccc2)Sc2ccc(Cl)cc2N1 | 0 |
S=C1CC(c2ccccc2)Sc2cc(Cl)ccc2N1 | 0 |
S=C1CC(c2ccc(Cl)cc2)Sc2ccccc2N1 | 0 |
S=C1CC(c2ccccc2)Sc2ccccc2N1 | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.