6469
  -OEChem-10051722003D

 42 43  0     1  0  0  0  0  0999 V2000
   -1.2703   -1.8407    0.4626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2371   -2.1668   -1.5778 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4415    0.1047    0.6480 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.1930   -0.1547   -0.2917 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0567    0.2425   -1.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0266   -0.3932    0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275   -0.4307   -1.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858    0.5819    1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140    0.2873   -0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372    0.8849   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4467   -1.5043   -0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5830    0.7740    1.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051    1.1067   -1.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771    1.5906    1.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8272    2.0473   -1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0992    2.5311    1.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9743    2.7595    0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424   -3.0970    0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8116   -3.3231    1.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064    1.3315   -1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5198    0.0197   -2.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4539   -1.4087    0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3875   -0.4290    1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3794   -1.4920   -1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7369   -0.4012   -2.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9443    1.6028    0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123    0.6246    2.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4749   -0.1162   -1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164    1.3549   -1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6009    0.5722    2.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5578    1.8596    1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5287    0.3911    0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7167    0.5585   -2.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4194    1.4720    1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5099    2.2239   -1.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2120    3.0891    2.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7698    3.4922    0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5650   -3.0836   -0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2017   -3.9003    0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3419   -4.2770    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2050   -3.3204    2.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5454   -2.5169    1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  2  0  0  0  0
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 13 33  1  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
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 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08988

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC(=O)C1(CCCN(C)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H23NO2/c1-3-19-15(18)16(14-8-5-4-6-9-14)10-7-12-17(2)13-11-16/h4-6,8-9H,3,7,10-13H2,1-2H3

> <INCHI_KEY>
WGJHHMKQBWSQIY-UHFFFAOYSA-N

> <FORMULA>
C16H23NO2

> <MOLECULAR_WEIGHT>
261.3593

> <EXACT_MASS>
261.172878985

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9799053029799611

> <JCHEM_AVERAGE_POLARIZABILITY>
29.919523819168774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 1-methyl-4-phenylazepane-4-carboxylate

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
2.900369060999999

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.688102645501859

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
77.08470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$