90334
  -OEChem-10051719533D

 27 28  0     0  0  0  0  0  0999 V2000
    0.4449   -0.6903    1.3612 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2583   -0.1454   -0.9098 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2219   -2.1562   -0.1880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6434   -0.6583    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4855   -1.4967    0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005   -0.0483    0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3405   -0.9726   -0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0291    0.4402    0.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3012   -0.7411   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4232   -0.1883   -1.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1118    1.2243    0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705    1.3343    0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8090    0.9101   -0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415    1.9834   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037    1.2049   -0.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8443   -2.2701    1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0709   -2.0087   -0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0522   -1.8264   -1.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5192    0.6976    1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820    1.9152    1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9665   -0.4332   -2.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4153    2.0767    1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6529    1.5198   -0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217    3.0643   -0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0788    1.6626   -1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446   -2.6262    0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8910   -2.6318   -0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  2  0  0  0  0
  3  9  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  8 19  1  0  0  0  0
 10 13  2  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 20  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02352

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC=CC=C1OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2O/c13-12-11(7-4-8-14-12)15-9-10-5-2-1-3-6-10/h1-8H,9H2,(H2,13,14)

> <INCHI_KEY>
NMCBWICNRJLKKM-UHFFFAOYSA-N

> <FORMULA>
C12H12N2O

> <MOLECULAR_WEIGHT>
200.2365

> <EXACT_MASS>
200.094963016

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7731077923183161

> <JCHEM_AVERAGE_POLARIZABILITY>
21.540928484670037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(benzyloxy)pyridin-2-amine

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
2.0879068166666666

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.532420469782286

> <JCHEM_POLAR_SURFACE_AREA>
48.14

> <JCHEM_REFRACTIVITY>
59.99080000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$