3696
  -OEChem-10051719153D

 45 47  0     0  0  0  0  0  0999 V2000
   -0.1325   -0.0619   -0.3888 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1861   -0.5873    0.1367 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487   -0.4584   -0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1039   -1.0939   -0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3398    1.3418   -0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993    0.2743    1.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7043    1.1694    1.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3403   -0.9504    0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916    1.9752    0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347   -1.3205    0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   -1.7379    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693   -2.3461   -0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2181    2.1531   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733   -2.0173    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2686    3.3703    0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941   -3.3932   -0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0366    3.5373   -1.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0035   -3.2266   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7072    4.1467   -0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5772   -1.0213   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0336    0.2463    1.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3177   -0.9449   -1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9043    0.4166   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4797    0.8467    0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3894   -0.0642    2.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9300    0.5947    2.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.8418    2.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2736   -2.2557    0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6950   -0.8291    1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3590   -2.3059   -0.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5842   -2.4195    1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0356   -2.5422   -1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7822    1.7107   -2.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2317   -1.9044    0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8497    3.8609    1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5675   -4.3279   -1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4720    4.1342   -2.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7350   -4.0280   -0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8526    5.2227   -0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7008   -1.6260   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9164   -1.6119    0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2414   -0.1566   -0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037    1.0274    1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1270   -0.3302    2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0844    0.7908    1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  2  0  0  0  0
  5  9  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
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 10 28  1  0  0  0  0
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 13 33  1  0  0  0  0
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 14 34  1  0  0  0  0
 15 19  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
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 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
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 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00458

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BCGWQEUPMDMJNV-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3

> <INCHI_KEY>
BCGWQEUPMDMJNV-UHFFFAOYSA-N

> <FORMULA>
C19H24N2

> <MOLECULAR_WEIGHT>
280.4073

> <EXACT_MASS>
280.193948778

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9936866200906083

> <JCHEM_AVERAGE_POLARIZABILITY>
33.391729961948194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}propyl)dimethylamine

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
4.278568794333333

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.196977071904843

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
90.60560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$