Mrv1652303202019002D
9 9 0 0 0 0 999 V2000
11.8800 -11.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8800 -12.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5945 -12.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3090 -12.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3090 -11.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5945 -10.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5945 -10.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0344 -10.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7446 -11.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 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
1 6 1 0 0 0 0
6 7 1 0 0 0 0
5 8 1 0 0 0 0
8 9 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0059819
> <DATABASE_NAME>
hmdb
> <SMILES>
CCC1=C(C)C=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3
> <INCHI_KEY>
HYFLWBNQFMXCPA-UHFFFAOYSA-N
> <FORMULA>
C9H12
> <MOLECULAR_WEIGHT>
120.1916
> <EXACT_MASS>
120.093900384
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
21
> <JCHEM_AVERAGE_POLARIZABILITY>
14.856762894870116
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-ethyl-2-methylbenzene
> <ALOGPS_LOGP>
3.87
> <JCHEM_LOGP>
3.4446572596666662
> <ALOGPS_LOGS>
-3.33
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
40.7414
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.66e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
o-ethyltoluene
> <JCHEM_VEBER_RULE>
1
$$$$