924
  Mrv0541 02271201042D          

 20 22  0  0  0  0            999 V2000
    2.5991   -1.7284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0279    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7710    1.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2845    1.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3134   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0279   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3133   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546    1.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    1.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4402    2.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154    2.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3918    0.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6639    0.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7715    2.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2840    2.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2147    0.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408    0.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4059    1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991   -2.5532    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
  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>
DBMET00245

> <DATABASE_NAME>
drugbank

> <SMILES>
CNCCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H19N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-13,20H,6,14H2,1H3

> <INCHI_KEY>
XECQQDXTQRYYBH-UHFFFAOYSA-N

> <FORMULA>
C19H19N

> <MOLECULAR_WEIGHT>
261.3609

> <EXACT_MASS>
261.151749613

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9996625226824576

> <JCHEM_AVERAGE_POLARIZABILITY>
30.953365704061696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.43

> <JCHEM_LOGP>
4.229965321

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.471608822292012

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
97.32910000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.95e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET00245

> <NAME>
desmethylcyclobenzaprine

> <UNII>
T6X8KQ83F4

$$$$