643985
  -OEChem-08112111473D

 50 51  0     1  0  0  0  0  0999 V2000
    0.5742   -0.9085    2.4202 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798   -1.8774   -0.3909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1366   -0.1884    0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0247   -1.0596   -0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4321   -0.9309    0.2001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5185   -0.4792   -0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2447    1.3049   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3609   -0.5814    1.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791    0.4855    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7663   -0.4248    2.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4129    0.5446   -0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705    1.7556   -1.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7326   -1.7365   -0.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4305    2.0719    1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5424   -1.6110   -1.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9304   -3.2515   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8437   -0.8457    3.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6465    0.2848   -1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128    3.0951   -1.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9662   -1.9963   -1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7726    3.4114    0.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9232   -0.9856   -1.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9138    3.9230   -0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0513   -0.8988   -1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364   -2.1001   -0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300   -1.1293    1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7779    0.9203   -0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6830    1.1496    0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750    0.4762    0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725    0.6226    2.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4726   -1.0645    1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2547    1.5351   -0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2148    1.1280   -2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0417   -2.5637   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3351    1.7167    2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9210   -0.6091   -2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6494   -1.7989   -2.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149   -2.2857   -2.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -3.5569   -0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6639   -3.4276    0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7577   -3.9364   -0.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467   -1.8924    3.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654   -0.7328    4.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1828   -0.2326    4.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3953    1.0690   -1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8223    3.4936   -2.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1853   -2.9872   -1.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304    4.0561    1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8850   -1.1888   -2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806    4.9658   -0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  5  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  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  6 11  2  0  0  0  0
  6 13  1  0  0  0  0
  7 12  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 17  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 18  1  0  0  0  0
 11 32  1  0  0  0  0
 12 19  1  0  0  0  0
 12 33  1  0  0  0  0
 13 20  2  0  0  0  0
 13 34  1  0  0  0  0
 14 21  2  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 22  2  0  0  0  0
 18 45  1  0  0  0  0
 19 23  2  0  0  0  0
 19 46  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15198

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3/t17-/m0/s1

> <INCHI_KEY>
USSIQXCVUWKGNF-KRWDZBQOSA-N

> <FORMULA>
C21H27NO

> <MOLECULAR_WEIGHT>
309.453

> <EXACT_MASS>
309.209264493

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999999992365336

> <JCHEM_AVERAGE_POLARIZABILITY>
36.08033763044508

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
5.007171635333333

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.791712360844787

> <JCHEM_PKA_STRONGEST_BASIC>
9.117210098187696

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
97.2689

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+/-)-methadone

> <JCHEM_VEBER_RULE>
1

$$$$