3037918
  -OEChem-10061700313D

 44 47  0     1  0  0  0  0  0999 V2000
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   -0.5653    0.6151   -0.7062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6634    0.5795    0.3908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8414   -0.8757    0.8604 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0585   -0.2793   -1.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4432    2.0823   -1.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869    1.5663    1.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532    0.0161   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458   -1.3946    1.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153   -1.7060   -1.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1604    3.0735   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2208    2.9914    1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376   -0.9416    0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9923    0.3446   -0.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6793   -1.6026   -0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433   -1.4960    1.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823   -0.2189   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -1.1340    0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4804    0.1599   -0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6105    0.9139   -0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6149   -0.9141    1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990   -0.3330   -2.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9472    0.1737   -2.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3888    2.3790   -1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3156    2.1891   -1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868    1.2933    2.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2188    1.5390    2.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5668   -2.4917    1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5213   -1.0446    2.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8820   -2.2396   -2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4948   -2.2695   -1.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1371    4.0913   -0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292    2.8849    0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9523    3.6585    1.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1799    3.3475    0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458    1.0417   -1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8927   -0.6309   -1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3116   -1.7129    0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9999   -2.3815   -1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9353   -2.2213    2.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0769   -1.5787    1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2705   -0.5602   -0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3879    0.1870   -2.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7962    1.1463   -0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
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 19 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13810

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC1=CC=C(C)C=C31

> <INCHI_IDENTIFIER>
InChI=1S/C18H25N/c1-13-6-7-14-12-17-15-5-3-4-8-18(15,16(14)11-13)9-10-19(17)2/h6-7,11,15,17H,3-5,8-10,12H2,1-2H3/t15-,17+,18+/m1/s1

> <INCHI_KEY>
KBEZZLAAKIIPFK-NJAFHUGGSA-N

> <FORMULA>
C18H25N

> <MOLECULAR_WEIGHT>
255.405

> <EXACT_MASS>
255.198699809

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
30.916276215350372

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,9S,10S)-4,17-dimethyl-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2,4,6-triene

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
4.164867005666667

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.039474030491405

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
81.1412

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,9S,10S)-4,17-dimethyl-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2,4,6-triene

> <JCHEM_VEBER_RULE>
1

$$$$