854026
  -OEChem-08301822283D

 36 38  0     1  0  0  0  0  0999 V2000
    4.5638   -0.3135   -0.7123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8302   -0.4505    2.5194 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027   -0.5586   -1.1066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7415   -0.0039    1.1149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4796   -0.4040   -1.2513 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6637   -0.8159    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2433    1.4735    1.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097   -0.0801    0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0672   -0.8408   -1.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9960   -0.4829   -0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5545    1.9539   -0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6476    1.0945   -1.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5275   -1.7814    0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8160    0.3077    1.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483    3.4305   -0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902    0.2386    1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3996   -0.2360   -0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3745   -2.5310   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2126   -0.8661   -1.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4999    2.1439    1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1641    1.5870    1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1752   -0.3853   -2.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0506   -1.9291   -1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8444    1.4670   -2.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4354    0.2489    3.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2985   -1.3096    2.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6479   -2.0530    1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6053    0.6791    2.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647   -0.8730   -2.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386    3.9684   -0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721    3.7797    0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9837    3.6986   -1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9120    0.5308    1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8197   -3.3975    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939   -2.9213   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1949   -1.9073   -0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  4  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  3 29  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  6 13  2  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 18  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04864

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CC3=C(C=CC(=O)N3)[C@@](N)(CC(C)=C1)\C2=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10-,15+/m0/s1

> <INCHI_KEY>
ZRJBHWIHUMBLCN-YQEJDHNASA-N

> <FORMULA>
C15H18N2O

> <MOLECULAR_WEIGHT>
242.3162

> <EXACT_MASS>
242.141913208

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
26.87214482213748

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,9R,13E)-1-amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,10-trien-5-one

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
0.6177157886666669

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.107823071185413

> <JCHEM_PKA_STRONGEST_BASIC>
9.093326822285933

> <JCHEM_POLAR_SURFACE_AREA>
55.120000000000005

> <JCHEM_REFRACTIVITY>
75.79499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9R,13E)-1-amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,10-trien-5-one

> <JCHEM_VEBER_RULE>
0

$$$$