Mrv1652312081619462D          

 20 20  0  0  0  0            999 V2000
    0.2062   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313    0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5318   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5318   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8173   -2.4161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1029   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1029   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8173   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8173    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1029    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1029    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8173    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8173    2.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5318    1.2964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5318    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3884    1.7089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 19  2  0  0  0  0
 15 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001311

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H9N3O.C3H6O3/c11-9-5-8(6-13-10(9)14)7-1-3-12-4-2-7;1-2(4)3(5)6/h1-6H,11H2,(H,13,14);2,4H,1H3,(H,5,6)

> <INCHI_KEY>
DOSIONJFGDSKCQ-UHFFFAOYSA-N

> <FORMULA>
C13H15N3O4

> <MOLECULAR_WEIGHT>
277.28

> <EXACT_MASS>
277.106255975

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
18.93114669786468

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxypropanoic acid; 5-amino-1,6-dihydro-[3,4'-bipyridine]-6-one

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
-0.568917207

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
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>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amrinone; lactic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001311

> <NAME>
Amrinone lactate

> <DRUG_DRUGBANK_ID>
DB01427

> <DRUG_NAME>
Amrinone

> <CAS_NUMBER>
75898-90-7

> <UNII>
I229274Y5B

$$$$