Mrv1572004011619192D          

 20 22  0  0  0  0            999 V2000
   -1.5549   -0.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2748   -0.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350   -0.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5549   -1.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350   -1.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2748   -1.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8955   -0.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3341   -1.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5549    0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3899    0.9502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7289   -1.1757    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0185   -0.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0959   -0.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0959   -1.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0185   -1.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3899    1.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6190   -1.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6190   -0.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7289   -0.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7289   -1.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  8  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  2  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  1  1  0  0  0  0
 10  9  1  0  0  0  0
 12  2  1  0  0  0  0
 13  3  2  0  0  0  0
 14  5  2  0  0  0  0
 15  6  1  0  0  0  0
 16 10  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 12  2  0  0  0  0
 20 19  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
 14 17  1  0  0  0  0
 15 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001093

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CNCC12CCC(C3=CC=CC=C13)C1=C2C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H19N.ClH/c1-19-12-18-11-10-13(14-6-2-4-8-16(14)18)15-7-3-5-9-17(15)18;/h2-9,13,19H,10-12H2,1H3;1H

> <INCHI_KEY>
NZPJYSIIKYJREH-UHFFFAOYSA-N

> <FORMULA>
C18H20ClN

> <MOLECULAR_WEIGHT>
285.82

> <EXACT_MASS>
285.1284273

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
29.31737323777853

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl({tetracyclo[6.6.2.0²,⁷.0⁹,¹⁴]hexadeca-2,4,6,9(14),10,12-hexaen-1-yl}methyl)amine hydrochloride

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
3.638874904333332

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.042085746245386

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
89.94570000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.44e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl({tetracyclo[6.6.2.0²,⁷.0⁹,¹⁴]hexadeca-2,4,6,9(14),10,12-hexaen-1-ylmethyl})amine hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001093

> <NAME>
Benzoctamine hydrochloride

> <DRUG_DRUGBANK_ID>
DB09021

> <DRUG_NAME>
Benzoctamine

> <CAS_NUMBER>
10085-81-1

> <UNII>
1C280S920Q

$$$$