Mrv1652312081619112D          

 22 22  0  0  0  0            999 V2000
   -0.7145    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.0828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.1547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.7328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.3922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2666   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8541   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2666    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8541    1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0916    0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  3  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000891

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H9N3O.C3H6O3/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8;1-2(4)3(5)6/h2-6H,1H3,(H,15,16);2,4H,1H3,(H,5,6)

> <INCHI_KEY>
VWUPWEAFIOQCGF-UHFFFAOYSA-N

> <FORMULA>
C15H15N3O4

> <MOLECULAR_WEIGHT>
301.302

> <EXACT_MASS>
301.106255975

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
21.47667356949079

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxypropanoic acid; 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_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>
61.13810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lactic acid; milrinone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000891

> <NAME>
Milrinone lactate

> <DRUG_DRUGBANK_ID>
DB00235

> <DRUG_NAME>
Milrinone

> <CAS_NUMBER>
100286-97-3

> <UNII>
9K8XR81MO8

$$$$