11521822
  -OEChem-10051722403D

 37 40  0     1  0  0  0  0  0999 V2000
    0.4109   -1.1670    0.1429 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.3010   -0.7960    0.3742 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9652   -1.2685    0.6970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0282    0.2642    0.7955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4873   -1.6339   -0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2136    0.5937   -0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5768   -1.8071    0.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0359   -0.3442   -1.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7321    0.9601    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454    0.2252    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3208   -1.9859   -0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185    0.9508   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204    2.3659    0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7011   -2.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9619    0.2989   -0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781    2.3574   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4219    3.0593   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6678   -1.6942    1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2502    0.5584    1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2872   -2.3784   -0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223   -2.0692   -1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2697    1.6384   -0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1528    0.3535    0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3196   -1.6144    2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -2.8963    0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9723   -0.5072   -1.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3105    0.0744   -2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3818   -1.6030   -1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9241   -3.0035   -0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127    2.9301    0.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6448   -2.6912    0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3707   -2.5940   -0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0257    0.0008   -1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451    1.0553   -0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670    2.9203   -0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3134   -0.9091    0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151    4.1444   -0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 36  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12071

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C1C[C@H]2CN3CCNCC4=C3C(=CC=C4)[C@H]2C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H20N2/c1-3-11-9-16-7-8-17-10-12-4-2-5-13(12)14(6-1)15(11)17/h1,3,6,12-13,16H,2,4-5,7-10H2/t12-,13-/m0/s1

> <INCHI_KEY>
NPTIPEQJIDTVKR-STQMWFEESA-N

> <FORMULA>
C15H20N2

> <MOLECULAR_WEIGHT>
228.339

> <EXACT_MASS>
228.162648652

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
26.7238064919989

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(12R,16S)-7,10-diazatetracyclo[8.6.1.0^{5,17}.0^{12,16}]heptadeca-1,3,5(17)-triene

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.5854054173333334

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.902771040523596

> <JCHEM_POLAR_SURFACE_AREA>
15.27

> <JCHEM_REFRACTIVITY>
71.4952

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(12R,16S)-7,10-diazatetracyclo[8.6.1.0^{5,17}.0^{12,16}]heptadeca-1,3,5(17)-triene

> <JCHEM_VEBER_RULE>
1

$$$$