| 1MIMI |
1-METHYLIMIDAZOLE |
Cn1ccnc1 |
optimized model; COG model |
| 2MPYR |
2-METHYL-PYRIDINE |
Cc1ccccn1 |
optimized model; COG model |
| 2NIMX |
2-NITRO-m-XYLENE |
Cc1c(c(ccc1)C)[N+](=O)[O-] |
optimized model; COG model |
| 2NITL |
2-NITROTOLUENE |
Cc1ccccc1[N+](=O)[O-] |
optimized model; COG model |
| 3HT |
3-HEXYL-THIOPHENE |
CCCCCCc1ccsc1 |
optimized model; COG model |
| 3PT |
3-PROPYL-THIOPHENE |
CCCc1ccsc1 |
optimized model; COG model |
| 4MIMI |
4-METHYLIMIDAZOLE |
[nH]1cc(nc1)C |
optimized model; COG model |
| 4NIAN |
4-NITROANISOLE |
COc1ccc(cc1)[N+](=O)[O-] |
optimized model; COG model |
| ACPH |
ACETOPHENONE |
CC(=O)c1ccccc1 |
optimized model; COG model |
| ANIL |
ANILINE |
Nc1ccccc1 |
optimized model; COG model |
| BEAL |
BENZALDEHYDE |
O=Cc1ccccc1 |
optimized model; COG model |
| BENZ |
BENZENE |
c1ccccc1 |
optimized model; COG model |
| BRA |
4-BROMOANISOLE |
COc1ccc(cc1)Br |
optimized model; COG model |
| BRBZ |
BROMOBENZENE |
c1ccc(cc1)Br |
optimized model; COG model |
| BZDOL |
1,3-BENZENEDIOL |
Oc1cc(ccc1)O |
optimized model; COG model |
| BZNI |
BENZONITRILE |
N#Cc1ccccc1 |
optimized model; COG model |
| BZQU |
para-BENZOQUINONE |
c1cc(=O)ccc1=O |
optimized model; COG model |
| BZTF |
BENZOTRIFLUORIDE |
c1ccc(cc1)C(F)(F)F |
optimized model; COG model |
| CHEX |
CYCLOHEXANE |
C1CCCCC1 |
optimized model; COG model |
| CHEXE |
CYCLOHEXENE |
C1CCccC1 |
optimized model; COG model |
| CLBZ |
CHLOROBENZENE |
Clc1ccccc1 |
optimized model; COG model |
| CLPR |
CHLORPROPHAM |
CC(C)OC(=O)Nc1cc(ccc1)Cl |
optimized model; COG model |
| CLTL |
2-CHLOROTOLUENE |
Cc1c(cccc1)Cl |
optimized model; COG model |
| CPR |
CYCLOPROPANE |
C1CC1 |
optimized model; COG model |
| CUME |
CUMENE |
CC(C)c1ccccc1 |
optimized model; COG model |
| CYPE |
CYCLOPENTANE |
C1CCCC1 |
optimized model; COG model |
| CYPO |
CYCLOPENTANONE |
C1CCC(=O)C1 |
optimized model; COG model |
| CYPOL |
CYCLOPENTANOL |
C1CCC(C1)O |
optimized model; COG model |
| DBRBZ |
1,2-DIBROMOBENZENE |
c1ccc(c(c1)Br)Br |
optimized model; COG model |
| DCLBZ |
1,2-DICHLOROBENZENE |
Clc1cccc(Cl)c1 |
optimized model; COG model |
| DIOX |
1,4-DIOXANE |
O1CCOCC1 |
optimized model; COG model |
| DMAN |
N,N-DIMETHYLANILINE |
CN(C)c1ccccc1 |
optimized model; COG model |
| DMBZQ |
2,5-DIMETHYL-1,4-BENZOQUINONE |
Cc1cc(=O)c(cc1=O)C |
optimized model; COG model |
| DXLA |
1,3-DIOXOLANE |
O1CCOC1 |
optimized model; COG model |
| EBEN |
ETHYL-BENZENE |
CCc1ccccc1 |
optimized model |
| FURA |
FURAN |
c1ccoc1 |
optimized model; COG model |
| IMID |
IMIDAZOLE |
c1cnc[nH]1 |
optimized model; COG model |
| IOBZ |
IODOBENZENE |
c1ccc(cc1)I |
optimized model; COG model |
| IOPHE |
2-IODOPHENOL |
c1ccc(c(c1)O)I |
optimized model; COG model |
| MBZOA |
METHYL-BENZOATE |
COC(=O)c1ccccc1 |
optimized model; COG model |
| MCYPE |
METHYLCYCLOPENTANE |
CC1CCCC1 |
optimized model; COG model |
| MESI |
MESITYLENE |
Cc1cc(cc(c1)C)C |
optimized model; COG model |
| MXYLE |
m-XYLENE |
Cc1cccc(c1)C |
optimized model; COG model |
| NBAPH |
N-BOC-2-AMINOPHENOL |
Oc1ccccc1NC(=O)OC(C)(C)(C) |
optimized model; COG model |
| NIBZ |
NITROBENZENE |
c1ccc(cc1)[N+](=O)[O-] |
optimized model; COG model |
| OMA |
ortho-METHYLANISOLE |
COc1ccccc1C |
optimized model; COG model |
| OXYLE |
o-XYLENE |
Cc1c(C)cccc1 |
optimized model; COG model |
| PBEN |
PROPYL-BENZENE |
CCCc1ccccc1 |
optimized model |
| PBZOA |
PROPYL-BENZOATE |
CCCOC(=O)c1ccccc1 |
optimized model; COG model |
| PCRE |
para-CRESOL |
Cc1ccc(O)cc1 |
optimized model; COG model |
| PCYM |
p-CYMENE |
c1cc(ccc1C(C)C)C |
optimized model; COG model |
| PHEN |
PHENOL |
c1ccc(cc1)O |
optimized model; COG model |
| PIPER |
PIPERIDINE |
C1CCNCC1 |
optimized model; COG model |
| PXYLE |
p-XYLENE |
Cc1ccc(C)cc1 |
optimized model; COG model |
| PYAZ |
PYRIDAZINE |
c1ccnnc1 |
optimized model; COG model |
| PYLI |
PYRROLIDINE |
C1CCNC1 |
optimized model; COG model |
| PYMI |
PYRIMIDINE |
c1cncnc1 |
optimized model; COG model |
| PYRI |
PYRIDINE |
c1ccncc1 |
optimized model; COG model |
| PYRR |
PYRROLE |
[nH]1cccc1 |
optimized model; COG model |
| STYR |
STYRENE |
c1ccccc1C=C |
optimized model; COG model |
| TCLBZ |
1,2,4-TRICHLOROBENZENE |
Clc1ccc(Cl)c(Cl)c1 |
optimized model; COG model |
| THAZ |
THIAZOLE |
n1ccsc1 |
optimized model; COG model |
| THF |
TETRAHYDROFURAN |
C1CCOC1 |
optimized model; COG model |
| THIO |
THIOPHENE |
c1ccsc1 |
optimized model; COG model |
| THP |
TETRAHYDROPYRAN |
O1CCCCC1 |
optimized model; COG model |
| THPH |
THIOPHENOL |
Sc1ccccc1 |
optimized model; COG model |
| THT |
TETRAHYDROTHIOPHENE |
S1CCCC1 |
optimized model; COG model |
| TOLU |
TOLUENE |
Cc1ccccc1 |
optimized model; COG model |
| XBZ |
METHOXYBENZENE |
COc1ccccc1 |
optimized model; COG model |
| 2T |
2,2'-BITHIOPHENE |
c1cc(sc1)c2cccs2 |
optimized model; COG model |
| ANTH |
ANTHRACENE |
c1ccc2cc3ccccc3cc2c1 |
optimized model; COG model |
| BZIM |
BENZIMIDAZOLE |
c1ccc2c(c1)[nH]cn2 |
optimized model; COG model |
| BZTA |
BENZOTHIAZOLE |
n1c2ccccc2sc1 |
optimized model; COG model |
| BZTH |
BENZOTHIOPHENE |
c1c2ccccc2sc1 |
optimized model; COG model |
| CAFF |
CAFFEINE |
Cn1cnc2n(C)c(=O)n(C)c(=O)c12 |
optimized model; COG model |
| CNAP |
1-CHLORO-NAPHTHALENE |
Clc2cccc1ccccc12 |
optimized model; COG model |
| ENAPH |
1-ETHYLNAPHTHALENE |
CCc1cccc2ccccc21 |
optimized model; COG model |
| INDA |
INDAZOLE |
c2ccc1[nH]ncc1c2 |
optimized model; COG model |
| INDO |
INDOLE |
c12c(ccn2)cccc1 |
optimized model; COG model |
| MIND |
3-METHYL-1H-INDOLE |
c1cccc2c1c(c[nH]2)C |
optimized model; COG model |
| MINDA |
1-METHYL-INDAZOLE |
Cn1c2ccccc2cn1 |
optimized model; COG model |
| MNAP |
1-METHYL-NAPHTHALENE |
Cc2cccc1ccccc12 |
optimized model; COG model |
| NAPH |
NAPHTHALENE |
c1ccc2ccccc2c1 |
optimized model; COG model |
| NAPY |
1,5-NAPHTHYRIDINE |
c1ccc2ncccc2n1 |
optimized model; COG model |
| NDMBI |
N-DMBI |
CN(C)c1ccc(cc1)C2N(C)c3ccccc3N2C |
optimized model |
| QUIN |
QUINOLINE |
n1cccc2ccccc12 |
optimized model; COG model |
| TDMBI |
TEG-DMBI |
CCOCCOCCOCCOc1ccc(cc1)C2N(C)c3ccccc3N2C |
optimized model |
| TECE |
TETRACENE |
c34cc2cc1ccccc1cc2cc3cccc4 |
optimized model; COG model |
| THPY |
THIENO[2,3-c]PYRIDINE |
c1cncc2c1ccs2 |
optimized model; COG model |
| XNAPH |
1-METHOXYNAPHTHALENE |
COc1cccc2ccccc21 |
optimized model; COG model |