123963
  -OEChem-10271711043D

 27 28  0     1  0  0  0  0  0999 V2000
   -0.1658    2.7418    0.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6255   -1.7136    0.8075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   -0.5334   -0.2877 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1536    0.3915   -0.2055 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3780    0.1574    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046    0.0171   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7026    1.6555    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1658    1.4661    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793   -1.5307   -1.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7058   -0.5158    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2204    0.9583   -0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2966    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5576    0.5896   -0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8766   -1.6652    0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8857   -0.7221    0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8749    2.2435    0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699   -1.8492   -1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6421   -1.1311   -2.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7334   -2.4250   -1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0296   -0.7770   -0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4762    0.1228    0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0079    1.9809   -0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837   -2.0517    0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3439    1.3220   -0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1322   -2.6843    0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9267   -1.0089    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3546   -1.4753    1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 10  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00003

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1N(C(=O)C=C1CO)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2O2/c1-12-10(8-14)7-11(15)13(12)9-5-3-2-4-6-9/h2-7,14H,8H2,1H3

> <INCHI_KEY>
JBJKAGOWIZGVTR-UHFFFAOYSA-N

> <FORMULA>
C11H12N2O2

> <MOLECULAR_WEIGHT>
204.2252

> <EXACT_MASS>
204.089877638

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
21.35738992569094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(hydroxymethyl)-1-methyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
0.17206187700000014

> <ALOGPS_LOGS>
-0.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.785084559758726

> <JCHEM_PKA_STRONGEST_BASIC>
0.3362712895042218

> <JCHEM_POLAR_SURFACE_AREA>
43.78

> <JCHEM_REFRACTIVITY>
57.96050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(hydroxymethyl)-1-methyl-2-phenylpyrazol-3-one

> <JCHEM_VEBER_RULE>
0

$$$$