24941262
  -OEChem-10051721253D

 43 45  0     1  0  0  0  0  0999 V2000
    0.8556   -1.4522    1.0921 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6299   -0.4758   -0.9982 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5949    2.8369    0.1450 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7640   -0.8271   -1.1947 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6902    0.2194   -0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341   -0.1066   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7637    0.9293    0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015   -1.1383   -2.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2705    1.5476   -0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3728   -1.4379   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242   -0.8256    0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3250    2.2607    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0861    2.5662   -0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7364   -0.3684    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0074    0.6037    0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7854   -1.2811    0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6116   -1.7433    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4275   -0.7245    1.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0051    0.9991    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1031   -0.8264    0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3226    1.4540    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5255   -2.7509    0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3715    0.5413    0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8828   -1.7619   -0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967    0.0716   -1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8261   -0.2550   -3.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3230   -1.9264   -3.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292   -1.4728   -2.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3240    1.8305   -1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7979   -2.2781   -0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9466    3.0732    0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613    3.6005   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6616    1.3838    1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9420   -2.7764    0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3923   -0.9628    1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893    1.7141    0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9318   -1.5239    0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842   -3.0192    1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8561   -3.0659   -0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4494   -3.3289    0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4024    0.8834    0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5502    3.1666    0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353    3.4994    0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 25  1  0  0  0  0
  3 21  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 12  1  0  0  0  0
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  8 26  1  0  0  0  0
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 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08656

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](C)(NC(=O)C1=C(C)C=CC(N)=C1)C1=CC=CC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H20N2O/c1-13-10-11-16(21)12-19(13)20(23)22-14(2)17-9-5-7-15-6-3-4-8-18(15)17/h3-12,14H,21H2,1-2H3,(H,22,23)/t14-/m1/s1

> <INCHI_KEY>
UVERBUNNCOKGNZ-CQSZACIVSA-N

> <FORMULA>
C20H20N2O

> <MOLECULAR_WEIGHT>
304.3856

> <EXACT_MASS>
304.157563272

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0005920454324582019

> <JCHEM_AVERAGE_POLARIZABILITY>
34.32429680004931

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-amino-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.862582510000001

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.470049487201354

> <JCHEM_PKA_STRONGEST_BASIC>
3.7726205457289077

> <JCHEM_POLAR_SURFACE_AREA>
55.120000000000005

> <JCHEM_REFRACTIVITY>
95.2563

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.72e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$