21327179
  -OEChem-01242016183D

 19 19  0     0  0  0  0  0  0999 V2000
    2.1929    1.0498    0.9509 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4656   -0.2454   -0.9142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497   -0.9881    0.0875 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4426    1.5133   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3003    0.1907   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608   -0.9856    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9457    1.3665   -0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4990    0.1520   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2729   -2.3409    0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7661    0.2877   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506    2.0001   -1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1592    2.1780    0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5653    2.2520   -0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2325   -1.8738    0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5692   -0.0093   -0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1228   -2.8454    1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3591   -2.2938    0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539   -2.9619   -0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1695    1.1411    0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02976

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QMPOODVVGYNSJC-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC1=C(CC=CN1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO2/c1-5-6(7(9)10)3-2-4-8-5/h2,4,8H,3H2,1H3,(H,9,10)

> <INCHI_KEY>
QMPOODVVGYNSJC-UHFFFAOYSA-N

> <FORMULA>
C7H9NO2

> <MOLECULAR_WEIGHT>
139.154

> <EXACT_MASS>
139.063328534

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00033673044417126263

> <JCHEM_AVERAGE_POLARIZABILITY>
13.982152648035335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-1,4-dihydropyridine-3-carboxylic acid

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
-2.282593932616376

> <ALOGPS_LOGS>
-0.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.40617579965532524

> <JCHEM_PKA_STRONGEST_BASIC>
10.472470528357315

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
38.8399

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
desisobutyl nisoldipine

> <JCHEM_VEBER_RULE>
0

$$$$