5281087
  -OEChem-10061700273D

 32 33  0     0  0  0  0  0  0999 V2000
    4.2733    1.8777   -0.9493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9691    0.9475    0.4093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3002   -1.1719   -0.5016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3945    0.6330    0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6431   -0.4077   -0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7064   -1.5857   -0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0255    0.0198   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6119    2.2167    1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5695    0.3401   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2756   -0.6685    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7409   -0.5118    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3109    0.6226   -0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5194   -1.5038    0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979    0.7695   -0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9065   -1.3571    0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4957   -0.2205    0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9846    1.5298    0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7127    0.2535    1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4626    0.0334   -1.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6864   -0.7397   -0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9334   -2.1035    0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8522   -2.3083   -1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8794    2.0634    1.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4820    2.7094    1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1895    2.8970    0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2867    1.3793   -0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0674   -1.6893    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7271    1.4046   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0757   -2.3946    1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5277   -2.1277    1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5774   -0.1184    0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2385    1.8131   -0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 32  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13670

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCCN=C1\C=C\C1=CC=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N2O/c1-15-9-3-8-14-13(15)7-6-11-4-2-5-12(16)10-11/h2,4-7,10,16H,3,8-9H2,1H3/b7-6+

> <INCHI_KEY>
VRYKTHBAWRESFI-VOTSOKGWSA-N

> <FORMULA>
C13H16N2O

> <MOLECULAR_WEIGHT>
216.284

> <EXACT_MASS>
216.126263143

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.625600522849908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(E)-2-(1-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)ethenyl]phenol

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
1.2831325710532773

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.386136286618697

> <JCHEM_PKA_STRONGEST_BASIC>
10.897063307672628

> <JCHEM_POLAR_SURFACE_AREA>
35.83

> <JCHEM_REFRACTIVITY>
66.9046

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(E)-2-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)ethenyl]phenol

> <JCHEM_VEBER_RULE>
1

$$$$