Mrv1909 03132021402D          

 19 21  0  0  0  0            999 V2000
    0.6603   -1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6756   -0.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310   -0.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3670   -2.1579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9208    1.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7522    0.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0157    0.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7341    0.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9326    1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303    2.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3945    2.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673    0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1510    0.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3196    1.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7045    1.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7254    1.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196    1.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211    0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3283    0.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  5 15  2  0  0  0  0
  6 12  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
  8 19  2  0  0  0  0
  9 16  2  0  0  0  0
  3  7  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00053

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H19N/c19-13-5-10-18-16-8-3-1-6-14(16)11-12-15-7-2-4-9-17(15)18/h1-4,6-10H,5,11-13,19H2

> <INCHI_KEY>
PTQFRALDEONNOA-UHFFFAOYSA-N

> <FORMULA>
C18H19N

> <MOLECULAR_WEIGHT>
249.3502

> <EXACT_MASS>
249.151749613

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999999999327982

> <JCHEM_AVERAGE_POLARIZABILITY>
29.697894954979866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
3.993906584

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.17261906641911

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
91.43790000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.62e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene}propan-1-amine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET00053

> <NAME>
Desmethylnortriptyline

> <CAS_NUMBER>
4444-42-2

$$$$