3336
  -OEChem-10051722003D

 49 51  0     1  0  0  0  0  0999 V2000
   -1.5984    2.3597   -0.0316 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6539    0.4111   -0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6952    1.4889   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460    1.3132   -0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1056    0.6155   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973   -1.0173   -0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9737    2.2006   -0.4816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5440    0.8611   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8236    3.3655    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1086    0.1963   -1.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145   -1.6438    0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    1.2118    0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3815   -1.6392   -1.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1366    0.3028    1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4578    0.2292   -0.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4358    0.3827   -0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967   -2.9520    1.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6915    1.3982    1.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0363   -2.9473   -1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7272    0.9836    0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713   -3.6036    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6610   -0.9301    1.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9824   -1.0037   -0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5840   -1.5834    0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436    0.5611   -1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6580    1.4326    1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0627    2.4888   -0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0860    0.3194   -0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7547    1.3685   -1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9805    2.2562   -1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2440    3.2745   -0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8560    3.2840   -0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4267    4.3259   -0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8565    3.3898    1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8907   -0.2736   -2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2331   -1.1660    1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5964    1.5326    1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616   -1.1400   -2.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4422    0.7976    1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7753    0.6735   -1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2421    0.0592   -1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086   -3.4613    1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9194    1.8619    2.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6792   -3.4546   -1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    1.1275    0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445   -4.6215    0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3553   -1.3790    2.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7015   -1.5123   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9933   -2.5427    1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  6 11  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 16  1  0  0  0  0
 10 35  1  0  0  0  0
 11 17  1  0  0  0  0
 11 36  1  0  0  0  0
 12 18  2  0  0  0  0
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 14 22  1  0  0  0  0
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 16 20  2  0  0  0  0
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 17 21  2  0  0  0  0
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 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 24  2  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08980

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(NCCC(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H25N/c1-19(20-11-5-2-6-12-20)24-18-17-23(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,19,23-24H,17-18H2,1H3

> <INCHI_KEY>
NMKSAYKQLCHXDK-UHFFFAOYSA-N

> <FORMULA>
C23H25N

> <MOLECULAR_WEIGHT>
315.4513

> <EXACT_MASS>
315.198699805

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9983411286864464

> <JCHEM_AVERAGE_POLARIZABILITY>
37.61972583933848

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3,3-diphenylpropyl)(1-phenylethyl)amine

> <ALOGPS_LOGP>
5.63

> <JCHEM_LOGP>
5.826695726666667

> <ALOGPS_LOGS>
-6.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.779466266056748

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
102.337

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.22e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$