934
  Mrv0541 02271201052D          

 20 23  0  0  0  0            999 V2000
    5.3052   -1.8593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5950    0.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    1.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8205    2.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5065    2.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0461    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2232   -0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3900    0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2511    0.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8271    0.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501   -0.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6204   -0.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8217   -0.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0446    1.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022    0.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7451   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -0.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9966   -0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6324    0.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -0.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00318

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N/c20-13-5-11-19-12-10-14(15-6-1-3-8-17(15)19)16-7-2-4-9-18(16)19/h1-4,6-9,14H,5,10-13,20H2

> <INCHI_KEY>
IFHUOEQJTQWFGJ-UHFFFAOYSA-N

> <FORMULA>
C19H21N

> <MOLECULAR_WEIGHT>
263.3767

> <EXACT_MASS>
263.167399677

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9993754960330479

> <JCHEM_AVERAGE_POLARIZABILITY>
31.403011726853045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaen-1-yl}propan-1-amine

> <ALOGPS_LOGP>
4.87

> <JCHEM_LOGP>
3.9395243806666667

> <ALOGPS_LOGS>
-6.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.20419349522038

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
94.52710000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.76e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET00318

> <NAME>
demethylmaprotiline

> <UNII>
G1GL9J364N

$$$$