10090
  -OEChem-10051722293D

 47 48  0     0  0  0  0  0  0999 V2000
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    3.3907    1.1187   -1.3122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900    0.1240    0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0172    0.7555   -0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5349    0.4625   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415   -1.4155    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4720    0.5009   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099    0.7461    1.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730    2.1911    1.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5724   -0.0586    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5428   -2.1404   -0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6645    1.2575   -1.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0140   -1.9401    1.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1313    2.9011    2.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7781    0.8956   -0.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1184    2.5511   -1.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651    0.2443   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3354   -3.5196   -0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9572    1.5605   -1.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215   -3.3193    0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0574    1.0538   -1.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5467   -4.1089    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082    0.3596   -1.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8443    1.8306   -0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6776   -0.5728   -0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683    0.8442    0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627    2.7628    0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5605    2.2114    1.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4449   -0.6974    1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2037   -1.7178   -1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570    1.6742   -2.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611   -1.3477    1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1923    3.9463    2.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254    2.8799    2.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776    2.4236    3.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9923   -0.1768   -0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0050    1.3570    0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4692    1.3024   -1.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9300    3.0483   -1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0285    3.0475   -0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255    2.7498   -2.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7218   -0.1521    0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8529   -4.1337   -1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1083    2.1891   -2.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9113   -3.7781    1.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0639    1.2888   -1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107   -5.1823    0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  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 25  1  0  0  0  0
  7 26  1  0  0  0  0
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  9 14  1  0  0  0  0
  9 27  1  0  0  0  0
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 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11609

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H25NO/c1-4-19(22)20(15-16-21(2)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,4,15-16H2,1-3H3

> <INCHI_KEY>
WCJFBSYALHQBSK-UHFFFAOYSA-N

> <FORMULA>
C20H25NO

> <MOLECULAR_WEIGHT>
295.426

> <EXACT_MASS>
295.193614429

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
34.66915925141657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(dimethylamino)-4,4-diphenylhexan-3-one

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
4.590596610666666

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.795526084058817

> <JCHEM_PKA_STRONGEST_BASIC>
8.830973823181637

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
92.85009999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
normethadone

> <JCHEM_VEBER_RULE>
1

$$$$