51355
  -OEChem-10051722083D

 38 41  0     1  0  0  0  0  0999 V2000
   -0.4351   -1.0241   -0.0712 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2881   -0.9590   -0.1079 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.4930    1.8594    0.5315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190    0.2003   -0.5561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5179    0.2742    0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2023   -2.2678   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4611    1.5542   -0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735   -2.1087    0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9597   -1.1092   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0803    0.9079    1.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7411   -0.1927    0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787    2.7103   -1.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6209   -0.8434    0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8640    3.1739    0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6423   -2.1156   -0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1497    3.7278   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1432   -0.2894    0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0365   -2.2058   -0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7868   -1.2924   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2683    0.0579   -1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4091    0.4757    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0733    1.1197   -0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6919   -3.0998    0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165   -2.5301   -1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1459   -3.0282    0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4529   -1.9970    1.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2857    0.5209    2.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7968    1.4362    2.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3734    2.8066   -1.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1705   -0.0095    0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5818   -0.6854    1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2079   -1.7476    0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081    3.6052    1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956   -2.8439   -1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    4.7516   -0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7413    0.4204    1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5329   -2.9903   -1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8704   -1.3600   -0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 12  2  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 17  2  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  2  0  0  0  0
 14 33  1  0  0  0  0
 15 18  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09305

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCN2C(C1)C1=CC=CN1CC1=C2C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N3/c1-17-9-10-19-14-6-3-2-5-13(14)11-18-8-4-7-15(18)16(19)12-17/h2-8,16H,9-12H2,1H3

> <INCHI_KEY>
MNHDDERDSNZCCK-UHFFFAOYSA-N

> <FORMULA>
C16H19N3

> <MOLECULAR_WEIGHT>
253.349

> <EXACT_MASS>
253.157897624

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
29.04598913155549

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
17-methyl-6,14,17-triazatetracyclo[12.4.0.0²,⁶.0⁸,¹³]octadeca-2,4,8(13),9,11-pentaene

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.6874380443333328

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
6.9192533862776795

> <JCHEM_POLAR_SURFACE_AREA>
11.41

> <JCHEM_REFRACTIVITY>
78.90710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aptazapine

> <JCHEM_VEBER_RULE>
1

$$$$