Mrv1652310201623242D          

 16 19  0  0  1  0            999 V2000
    3.7084    0.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1187    0.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242    0.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1193   -0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7090   -0.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5035   -0.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3227   -0.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6891   -0.0869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1470   -0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6855   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7045    0.3140    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.0215    0.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5116    1.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3119    1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9191    0.7697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7361    0.9739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
  8 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  6  0  0  0
  3 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12125

> <DATABASE_NAME>
drugbank

> <SMILES>
C1C[C@@]23C[N@@]1CC[C@@H]2OC1=C(C3)N=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N2O/c1-2-11-10(14-5-1)8-13-4-7-15(9-13)6-3-12(13)16-11/h1-2,5,12H,3-4,6-9H2/t12-,13+/m0/s1

> <INCHI_KEY>
SUPRUPHAEXPGPF-QWHCGFSZSA-N

> <FORMULA>
C13H16N2O

> <MOLECULAR_WEIGHT>
216.284

> <EXACT_MASS>
216.126263143

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
23.676688072870725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,10S,13S)-9-oxa-4,13-diazatetracyclo[11.2.1.0^{1,10}.0^{3,8}]hexadeca-3(8),4,6-triene

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
0.6018932929999996

> <ALOGPS_LOGS>
-0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.294185485713044

> <JCHEM_POLAR_SURFACE_AREA>
25.360000000000003

> <JCHEM_REFRACTIVITY>
61.05730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,10S,13S)-9-oxa-4,13-diazatetracyclo[11.2.1.0^{1,10}.0^{3,8}]hexadeca-3(8),4,6-triene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB12125

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Dianicline

> <SYNONYMS>
Dianicline

$$$$