10308
  -OEChem-02211813413D

 28 30  0     0  0  0  0  0  0999 V2000
    0.0000    1.1739    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5593   -1.7640    0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591   -1.7637   -0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6085   -0.7218    0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084   -0.7217   -0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006    0.6320    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3006    0.6319   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9575   -1.1337    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9574   -1.1339   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3679    1.5272   -0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3681    1.5272    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9922   -0.2307   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9923   -0.2308    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6966    1.1040   -0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968    1.1040    0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1760   -1.6236    1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0252   -2.7578    0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758   -1.6228   -1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249   -2.7576   -0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1912    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2122   -2.1759    0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120   -2.1761   -0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1633    2.5817   -0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1636    2.5817    0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0232   -0.5709   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0233   -0.5711   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4941    1.8178   -0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4944    1.8177    0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01958

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C1CC2=CC=CC=C2NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H13N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-8,15H,9-10H2

> <INCHI_KEY>
ZSMRRZONCYIFNB-UHFFFAOYSA-N

> <FORMULA>
C14H13N

> <MOLECULAR_WEIGHT>
195.265

> <EXACT_MASS>
195.104799423

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.586885352156806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaene

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
3.976288467333333

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.674912209069962

> <JCHEM_PKA_STRONGEST_BASIC>
0.45414406145854347

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
62.824400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaene

> <JCHEM_VEBER_RULE>
1

$$$$