235
  Mrv0541 02231214322D          

 16 17  0  0  0  0            999 V2000
    5.9370   -1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.1880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.8745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3 14  2  0  0  0  0
  3 15  1  0  0  0  0
  4 16  3  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00235

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(C=C(C#N)C(=O)N1)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16)

> <INCHI_KEY>
PZRHRDRVRGEVNW-UHFFFAOYSA-N

> <FORMULA>
C12H9N3O

> <MOLECULAR_WEIGHT>
211.2194

> <EXACT_MASS>
211.074561925

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.21892635960911871

> <JCHEM_AVERAGE_POLARIZABILITY>
21.453093738217703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-6-oxo-1,6-dihydro-[3,4'-bipyridine]-5-carbonitrile

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
0.32901938366666683

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.536810724750762

> <JCHEM_PKA_STRONGEST_BASIC>
4.817991459099392

> <JCHEM_POLAR_SURFACE_AREA>
65.78

> <JCHEM_REFRACTIVITY>
61.138100000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00235

> <SECONDARY_ACCESSION_NUMBERS>
APRD00010

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Milrinone

> <SYNONYMS>
1,6-Dihydro-2-methyl-6-oxo(3,4'-bipyridine)-5-carbonitrile; Milrinona; Milrinone; Milrinonum

> <PRODUCTS>
Apo-milrinone Injectable; Milrinone Injection; Milrinone Lactate; Milrinone Lactate Injection; Milrinone Lactate Injection USP; Milrinone Lactate Injection, USP; Milrinone Lactate in Dextrose; Milrinone lactate; Primacor; Primacor Injection 1mg/ml

> <INTERNATIONAL_BRANDS>
Corotrop; Corotrope; Milrila

> <SALTS>
Milrinone lactate

$$$$