9924495
  -OEChem-10051722223D

 42 45  0     0  0  0  0  0  0999 V2000
    1.0081    2.2771   -0.5336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9972    1.1031   -0.1385 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8789   -2.5884   -0.5524 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4969    0.0454    3.0590 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -0.0604   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8937   -1.3047   -0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4009    1.2235   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5431   -1.2319   -0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5892   -0.1582   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6613   -0.0437   -0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8116    2.2993   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6232   -2.5846   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4825   -0.0036    0.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2272   -0.0696   -1.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1250    2.2773   -0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2707    3.4554    0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0127   -3.6852    0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8694    0.0105    0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6142   -0.0556   -1.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9084    3.4274   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0540    4.6054    0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4352   -0.0156   -0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3729    4.5913    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395   -4.8686    0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5546   -3.7561   -0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0353   -4.9130    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    0.0236    1.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1066   -2.1598   -0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6603   -0.1774    0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6027   -0.0998   -2.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5704    1.4068   -0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2736    3.4982    0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0111   -3.6597    0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5246    0.0416    1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0548   -0.0755   -2.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9328    3.4195   -0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6423    5.5080    1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5151   -0.0046   -0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9832    5.4865    0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992   -5.7533    1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5608   -3.7381   -0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6209   -5.8240    0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 25  2  0  0  0  0
  4 27  3  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  2  0  0  0  0
 13 27  1  0  0  0  0
 14 19  1  0  0  0  0
 14 30  1  0  0  0  0
 15 20  1  0  0  0  0
 15 31  1  0  0  0  0
 16 21  2  0  0  0  0
 16 32  1  0  0  0  0
 17 24  1  0  0  0  0
 17 33  1  0  0  0  0
 18 22  1  0  0  0  0
 18 34  1  0  0  0  0
 19 22  2  0  0  0  0
 19 35  1  0  0  0  0
 20 23  2  0  0  0  0
 20 36  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  2  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08883

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C1N(C=C(C=C1C1=CC=CC=C1C#N)C1=NC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H15N3O/c24-15-17-8-4-5-11-20(17)21-14-18(22-12-6-7-13-25-22)16-26(23(21)27)19-9-2-1-3-10-19/h1-14,16H

> <INCHI_KEY>
PRMWGUBFXWROHD-UHFFFAOYSA-N

> <FORMULA>
C23H15N3O

> <MOLECULAR_WEIGHT>
349.393

> <EXACT_MASS>
349.121512115

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
38.02821567028627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{6'-oxo-1'-phenyl-1',6'-dihydro-[2,3'-bipyridine]-5'-yl}benzonitrile

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
4.106756875666667

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.009284228450634

> <JCHEM_POLAR_SURFACE_AREA>
56.99

> <JCHEM_REFRACTIVITY>
104.74140000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{6'-oxo-1'-phenyl-[2,3'-bipyridine]-5'-yl}benzonitrile

> <JCHEM_VEBER_RULE>
0

$$$$