Mrv1572011121511152D          

 19 22  0  0  0  0            999 V2000
    0.0169    0.2684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150    0.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488   -0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7521   -1.4149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360   -0.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505   -1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0120   -1.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2007    1.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4051    0.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730    1.4342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3374   -2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711   -0.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726   -1.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3652    1.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664   -1.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3374    0.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7389    2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0726   -1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0582   -0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11  4  1  0  0  0  0
 12  3  2  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  0  0  0  0
 15  6  1  0  0  0  0
 16  5  1  0  0  0  0
 17 10  1  0  0  0  0
 18 15  2  0  0  0  0
 19 16  2  0  0  0  0
 10 14  1  0  0  0  0
  4  7  1  0  0  0  0
 19 18  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
DB09305

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB09305

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Aptazapine

> <SYNONYMS>
Aptazapine

> <SALTS>
Aptazapine maleate

$$$$