Mrv1572004221606172D          

 20 20  0  0  0  0            999 V2000
    2.5998   -0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139    2.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8461   -0.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2424   -2.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4720   -1.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569   -1.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5960    0.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4720   -1.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569   -1.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672    0.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2573    0.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4305    1.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0557    1.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2424   -0.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4250   -0.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2424    0.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6954    2.0141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375   -0.9828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1787    0.0672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6034    0.0000    0.0000 Cl  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>
DBSALT002450

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H23NO2.ClH/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;1H

> <INCHI_KEY>
XHRYXPJUXHWWJD-UHFFFAOYSA-N

> <FORMULA>
C16H24ClNO2

> <MOLECULAR_WEIGHT>
297.82

> <EXACT_MASS>
297.1495567

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <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 hydrochloride

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
2.900369060999999

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <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>
ethoheptazine hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002450

> <NAME>
Ethoheptazine hydrochloride

> <DRUG_DRUGBANK_ID>
DB08988

> <DRUG_NAME>
Ethoheptazine

> <CAS_NUMBER>
5982-61-6

> <UNII>
8KYO8O8JNO

$$$$