1427
  Mrv0541 02231215292D          

 14 15  0  0  0  0            999 V2000
    2.0930   -1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.1880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.4620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  1  0  0  0  0
  4 13  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01427

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=CC(=CNC1=O)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H9N3O/c11-9-5-8(6-13-10(9)14)7-1-3-12-4-2-7/h1-6H,11H2,(H,13,14)

> <INCHI_KEY>
RNLQIBCLLYYYFJ-UHFFFAOYSA-N

> <FORMULA>
C10H9N3O

> <MOLECULAR_WEIGHT>
187.198

> <EXACT_MASS>
187.074561925

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0072095201412021625

> <JCHEM_AVERAGE_POLARIZABILITY>
18.935756937355613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-amino-1,6-dihydro-[3,4'-bipyridin]-6-one

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
-0.568917207

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.006509448944831

> <JCHEM_PKA_STRONGEST_BASIC>
4.866990475478802

> <JCHEM_POLAR_SURFACE_AREA>
68.01

> <JCHEM_REFRACTIVITY>
53.89030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01427

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Amrinone

> <SYNONYMS>
Amrinona; Amrinone; Amrinonum; Inamrinone

> <PRODUCTS>
Inamrinone; Inocor Liq 5mg/ml

> <INTERNATIONAL_BRANDS>
Amcoral; Inocor

> <SALTS>
Amrinone lactate

$$$$