Mrv0541 05031419002D
15 16 0 0 0 0 999 V2000
4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
3 1 1 0 0 0 0
5 4 2 0 0 0 0
6 2 1 0 0 0 0
7 3 2 0 0 0 0
8 4 1 0 0 0 0
10 5 1 0 0 0 0
10 9 2 0 0 0 0
11 6 2 0 0 0 0
11 7 1 0 0 0 0
12 10 1 0 0 0 0
13 8 2 0 0 0 0
13 9 1 0 0 0 0
14 11 1 4 0 0 0
14 12 2 0 0 0 0
15 12 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0255230
> <DATABASE_NAME>
hmdb
> <SMILES>
OC(=NC1=CC=CC=C1)C1=CN=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C12H10N2O/c15-12(10-5-4-8-13-9-10)14-11-6-2-1-3-7-11/h1-9H,(H,14,15)
> <INCHI_KEY>
NYQXIOZBHWFCBU-UHFFFAOYSA-N
> <FORMULA>
C12H10N2O
> <MOLECULAR_WEIGHT>
198.2206
> <EXACT_MASS>
198.079312952
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
21.0898578368526
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
N-phenylpyridine-3-carboximidic acid
> <ALOGPS_LOGP>
1.90
> <JCHEM_LOGP>
2.574914865
> <ALOGPS_LOGS>
-2.93
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.227024596713453
> <JCHEM_PKA_STRONGEST_BASIC>
3.8007113616488137
> <JCHEM_POLAR_SURFACE_AREA>
45.480000000000004
> <JCHEM_REFRACTIVITY>
60.1897
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.33e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-phenylpyridine-3-carboximidic acid
> <JCHEM_VEBER_RULE>
0
$$$$