Mrv0541 06101415062D          

 19 20  0  0  0  0            999 V2000
    3.6184   -1.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058    2.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0053   -1.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2645   -2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790   -2.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5501   -2.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2126   -0.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790   -1.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5501   -1.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4858   -0.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5370    0.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3050    0.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0981    1.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2645   -1.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0492   -0.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2645   -0.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2783    1.2491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6623   -0.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2207   -1.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  1  0  0  0  0
 12  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 16 10  1  0  0  0  0
 16 11  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17  2  1  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 15  2  0  0  0  0
 19  3  1  0  0  0  0
 19 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08988

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB08988

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Ethoheptazine

> <SYNONYMS>
Ethoheptazin; Ethoheptazine; Ethoheptazinum; Etoheptazina

> <PRODUCTS>
Equagesic Tablets

> <SALTS>
Ethoheptazine citrate; Ethoheptazine hydrochloride

$$$$