5280953
  -OEChem-02092017473D

 28 30  0     0  0  0  0  0  0999 V2000
   -4.3272    0.1149    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095    1.3213   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8504   -0.0073    0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2638   -0.8053   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1668   -0.7768   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546    0.5626   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067    0.5181   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8897    0.9453   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248   -1.8383   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0634    0.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666   -1.7618    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959   -0.1789    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5852   -1.5097   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4785   -1.3073    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3363    2.3663   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6854    1.4949    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882    2.3317   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9200   -2.8810   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3197    1.9141    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366   -2.8211    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3234   -2.3080   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3017   -2.0155    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4288    2.4366   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612    2.8818   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9636    2.8810    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3440    2.0000    0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7794    1.5443    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3446    2.0007   -0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  2  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  2  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 14  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07919

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC2=C(C=C1)C1=C(N2)C(C)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3

> <INCHI_KEY>
BXNJHAXVSOCGBA-UHFFFAOYSA-N

> <FORMULA>
C13H12N2O

> <MOLECULAR_WEIGHT>
212.2472

> <EXACT_MASS>
212.094963016

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.12473357134815825

> <JCHEM_AVERAGE_POLARIZABILITY>
23.45017546276286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-methoxy-1-methyl-9H-pyrido[3,4-b]indole

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
1.8469121656666667

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.542985998251853

> <JCHEM_PKA_STRONGEST_BASIC>
6.153844207655581

> <JCHEM_POLAR_SURFACE_AREA>
37.91

> <JCHEM_REFRACTIVITY>
62.370000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
azoxystrobin

> <JCHEM_VEBER_RULE>
1

$$$$