Mrv1652309112100492D
12 13 0 0 0 0 999 V2000
0.4917 -0.7066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2062 -0.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9206 -0.7066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5656 -0.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3700 -0.3758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7279 -1.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3700 -1.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8843 -2.5075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5656 -2.0460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9206 -1.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2062 -1.9441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4917 -1.5316 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
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 2 0 0 0 0
3 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
1 12 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0245760
> <DATABASE_NAME>
hmdb
> <SMILES>
O=C1C=NC=C2C=CC=CC2=N1
> <INCHI_IDENTIFIER>
InChI=1S/C9H6N2O/c12-9-6-10-5-7-3-1-2-4-8(7)11-9/h1-6H
> <INCHI_KEY>
RGGLEJFUEMKQSH-UHFFFAOYSA-N
> <FORMULA>
C9H6N2O
> <MOLECULAR_WEIGHT>
158.16
> <EXACT_MASS>
158.048012821
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
18
> <JCHEM_AVERAGE_POLARIZABILITY>
15.453970211343194
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2H-1,4-benzodiazepin-2-one
> <ALOGPS_LOGP>
1.00
> <JCHEM_LOGP>
0.7583773149999997
> <ALOGPS_LOGS>
-2.78
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-1.477259056821472
> <JCHEM_POLAR_SURFACE_AREA>
41.79
> <JCHEM_REFRACTIVITY>
47.7847
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.62e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1,4-benzodiazepin-2-one
> <JCHEM_VEBER_RULE>
0
$$$$