924
  Mrv0541 02231215062D          

 21 23  0  0  0  0            999 V2000
    2.5993   -1.7285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0282    0.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7714    1.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2848    1.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0282   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3136   -1.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9550    1.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1013    1.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4406    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3922    0.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641    0.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7720    2.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2842    2.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2152    0.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410    0.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4064    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5993   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848   -1.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  8  1  0  0  0  0
  3 12  2  0  0  0  0
  4  9  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00924

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N/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

> <INCHI_KEY>
JURKNVYFZMSNLP-UHFFFAOYSA-N

> <FORMULA>
C20H21N

> <MOLECULAR_WEIGHT>
275.3874

> <EXACT_MASS>
275.167399677

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9982681566676571

> <JCHEM_AVERAGE_POLARIZABILITY>
32.93902765234576

> <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

> <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>
102.62380000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00924

> <SECONDARY_ACCESSION_NUMBERS>
APRD00213

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cyclobenzaprine

> <SYNONYMS>
(3-Dibenzo[a,d]cyclohepten-5-ylidene-propyl)-dimethyl-amine; Ciclobenzaprina; Cyclobenzaprine; Cyclobenzaprinum; N,N-dimethyl-5H-dibenzo(a,d)cycloheptene-Δ5,γ-propylamine

> <PRODUCTS>
Ag-cyclobenzaprine; Alti-cyclobenzaprine - Tab 10mg; Amrix; Apo-cyclobenzaprine; Auro-cyclobenzaprine; Ava-cyclobenzaprine; Comfort Pac With Cyclobenzaprine; Cyclo/Gaba 10/300 Pack; Cyclo/Mag; Cyclo/Mag 10mg/200mg; CycloTENS Refill Pak; CycloTENS Starter Pak; Cyclobenzaprine; Cyclobenzaprine - 10; Cyclobenzaprine HCL; Cyclobenzaprine HCL ER; Cyclobenzaprine HCl; Cyclobenzaprine Hci; Cyclobenzaprine Hydrochloride; Cyclobenzaprine Hyrochloride; Cyclobenzaprine hydrochloride; CyclobenzaprinePax; Cyclobenzprine HCl; Cyclopak; Cyclophene; Dom-cyclobenzaprine; Fexmid; FlexePax; Flexeril; Flexeril -(10mg); Gapeam Budibac; Jamp-cyclobenzaprine; Mylan-cyclobenzaprine; NOpiod-TC; NOpioid-LMC; NOpioid-TC; PHL-cyclobenzaprine; PMS-cyclobenzaprine - Tab 10mg; Q-cyclobenzaprine; Ratio-cyclobenzaprine; Riva-cyclobenzaprine; Tabradol; Teva-cyclobenzaprine; Therabenzaprine-60; Therabenzaprine-90; Therabenzaprine-90-5; Zym-cyclobenzaprine

> <INTERNATIONAL_BRANDS>
Flexiban

> <SALTS>
Cyclobenzaprine hydrochloride

$$$$