Mrv1533004241520272D
17 18 0 0 0 0 999 V2000
1.3222 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0367 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7512 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7512 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4656 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1801 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1801 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4656 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0367 -1.2991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7041 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4492 -2.5687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6242 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3693 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5846 -1.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0284 -2.0811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4131 -0.7221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3715 -0.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
3 8 1 0 0 0 0
2 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
9 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0254679
> <DATABASE_NAME>
hmdb
> <SMILES>
COC(=O)C1=CN=CN1C(C)C1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C13H14N2O2/c1-10(11-6-4-3-5-7-11)15-9-14-8-12(15)13(16)17-2/h3-10H,1-2H3
> <INCHI_KEY>
FHFZEKYDSVTYLL-UHFFFAOYSA-N
> <FORMULA>
C13H14N2O2
> <MOLECULAR_WEIGHT>
230.267
> <EXACT_MASS>
230.105527699
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
31
> <JCHEM_AVERAGE_POLARIZABILITY>
24.11432477382059
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
methyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate
> <ALOGPS_LOGP>
2.49
> <JCHEM_LOGP>
2.1429780883333334
> <ALOGPS_LOGS>
-2.57
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
4.5472076536961215
> <JCHEM_POLAR_SURFACE_AREA>
44.120000000000005
> <JCHEM_REFRACTIVITY>
64.8437
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.24e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
metomidate
> <JCHEM_VEBER_RULE>
0
$$$$