5282440
  -OEChem-10051722393D

 29 30  0     0  0  0  0  0  0999 V2000
   -5.5803   -1.7419    0.1705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6418    0.2635   -0.9149 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101    0.0439    0.2283 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7373   -0.7740   -1.4015 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6928    0.9980    0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2430    0.8689    0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388   -0.0028    1.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6913    1.6189   -0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687    0.6257    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9170   -0.1245    1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645    1.4974   -0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8322   -1.2061    0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0621    0.2742   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5975   -1.7006   -0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8825    0.4988   -0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6126   -0.5500    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0376   -0.5894   -0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0687    2.0035    0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8847    0.8216    2.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8556   -0.5886    2.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3070    2.3013   -0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025   -0.7973    1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0765    2.0892   -1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115   -1.6329    1.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9508    1.2053   -1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0551   -2.6766   -0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3199    1.3120   -0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2311   -1.4054    0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5303   -1.8183   -0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 29  1  0  0  0  0
  2 17  2  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12017

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)\C=C\C1=CC=C(CN2C=CN=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)/b6-5+

> <INCHI_KEY>
SHZKQBHERIJWAO-AATRIKPKSA-N

> <FORMULA>
C13H12N2O2

> <MOLECULAR_WEIGHT>
228.251

> <EXACT_MASS>
228.089877634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
23.89064483346783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-{4-[(1H-imidazol-1-yl)methyl]phenyl}prop-2-enoic acid

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.1854363679880657

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.212610907782144

> <JCHEM_PKA_STRONGEST_BASIC>
6.752133031777135

> <JCHEM_POLAR_SURFACE_AREA>
55.120000000000005

> <JCHEM_REFRACTIVITY>
65.524

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ozagrel

> <JCHEM_VEBER_RULE>
0

$$$$