4095
  -OEChem-11041807313D

 50 51  0     1  0  0  0  0  0999 V2000
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    2.7800    0.5835    0.5632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3242    0.3056   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024    1.1113    1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198    1.6634    0.7976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7767   -0.1133    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5293   -0.9616   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5306    1.2304   -1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222    2.5073    1.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7159    2.7298   -1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936   -0.8250   -0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2146   -2.1053    0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2250    0.2627    1.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5401   -0.8514   -1.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024   -0.2568    1.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0820    1.1317    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5765    3.3841   -2.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7905   -1.1986   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9806   -3.2420    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5218   -0.1109    1.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059   -1.9881   -1.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3045   -0.8416    1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0262   -3.1834   -0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4240    0.5152    2.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1935    1.9889    1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881    2.2976   -0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056    1.9859    2.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3095    2.9502    1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6460    3.3637    2.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2328    2.8935   -0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542    3.2267   -1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1101   -1.1219   -1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5586   -2.1837    1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6418    1.5817    1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9910    1.8644   -0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7080    0.3225   -0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  8  2  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB00333

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_KEY>
USSIQXCVUWKGNF-UHFFFAOYSA-N

> <FORMULA>
C21H27NO

> <MOLECULAR_WEIGHT>
309.4452

> <EXACT_MASS>
309.209264491

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
36.27702634728798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
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_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>
97.26890000000003

> <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

$$$$