5310985
  -OEChem-10051720483D

 43 45  0     0  0  0  0  0  0999 V2000
   -1.3904    0.8532    2.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5713    0.4420   -0.1717 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9216   -2.1812   -0.0143 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    1.8030   -1.7036 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122   -2.3148    0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9578   -3.2959    0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181   -1.0331   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2175   -3.4536    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209   -1.1010   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0236    0.0869   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725    0.1625   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032    0.1828   -0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0854    0.5626    0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1645   -0.1067   -1.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3834    0.8746    0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2793    0.6556   -1.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4774    0.6492    0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5564   -0.0202   -1.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2129    0.3577   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0899    2.0599    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3524    2.4771   -0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9912    2.2093    2.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2605    0.1301   -1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8370   -2.1489    0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757   -2.7689   -0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178   -2.9339    1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4640   -4.2663    1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8906   -4.1584    0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865   -3.8734   -0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186    1.0173   -0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717   -0.4030   -2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1614    0.5212    1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9808    0.1359   -2.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9908    0.9428    1.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0654   -0.2602   -2.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4242    2.6390    1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999    3.3948   -0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3527    2.5462    1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4217    2.2739    3.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8691    2.8579    2.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1040   -0.9131   -1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0041    0.8310   -2.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3309    0.2489   -1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 22  1  0  0  0  0
  2 19  1  0  0  0  0
  2 23  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 16  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 31  1  0  0  0  0
 15 20  2  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05708

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]\C(=C1\CCCN=C1C1=CN=CC=C1)C1=C(OC)C=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N2O2/c1-22-17-8-7-14(18(12-17)23-2)11-15-5-4-10-21-19(15)16-6-3-9-20-13-16/h3,6-9,11-13H,4-5,10H2,1-2H3/b15-11+

> <INCHI_KEY>
RPYWXZCFYPVCNQ-RVDMUPIBSA-N

> <FORMULA>
C19H20N2O2

> <MOLECULAR_WEIGHT>
308.3743

> <EXACT_MASS>
308.152477894

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0023817277894656592

> <JCHEM_AVERAGE_POLARIZABILITY>
33.95796609325755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-3-[(2,4-dimethoxyphenyl)methylidene]-3,4,5,6-tetrahydro-2,3'-bipyridine

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
2.9602342010000005

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.457852293435053

> <JCHEM_POLAR_SURFACE_AREA>
43.71000000000001

> <JCHEM_REFRACTIVITY>
91.82679999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$