Mrv0541 08221314132D          

 22 23  0  0  0  0            999 V2000
    1.1227   -3.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372   -2.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0138    0.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6262    0.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083   -1.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4090    1.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0214    1.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0419   -0.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6543   -0.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062   -0.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063    1.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187    1.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083   -2.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6207    1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2331    1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4371    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0495    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062    0.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227   -2.4210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2531    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 14 13  2  0  0  0  0
 15  7  1  0  0  0  0
 16  8  2  0  0  0  0
 16 13  1  0  0  0  0
 17  9  2  0  0  0  0
 17 14  1  0  0  0  0
 18 10  2  0  0  0  0
 18 16  1  0  0  0  0
 19 11  2  0  0  0  0
 19 17  1  0  0  0  0
 20 12  2  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000479

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N.ClH/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20;/h3-6,8-14H,7,15H2,1-2H3;1H

> <INCHI_KEY>
VXEAYBOGHINOKW-UHFFFAOYSA-N

> <FORMULA>
C20H22ClN

> <MOLECULAR_WEIGHT>
311.848

> <EXACT_MASS>
311.144077416

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9982681566676571

> <JCHEM_AVERAGE_POLARIZABILITY>
32.85124483244838

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl(3-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ylidene}propyl)amine hydrochloride

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
4.613013258333333

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.76073861606049

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
102.62379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000479

> <NAME>
Cyclobenzaprine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00924

> <DRUG_NAME>
Cyclobenzaprine

> <CAS_NUMBER>
6202-23-9

> <UNII>
0VE05JYS2P

$$$$