92943
  -OEChem-10051719373D

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    2.4019   -1.9900    0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1425    0.8492   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708   -2.3224   -1.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6491    1.2316    1.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7362    0.4903    1.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2514   -1.6862    0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -3.2576    0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220    1.6185    0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6299   -3.5901   -1.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6285    2.0011    2.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749   -4.0575   -0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8650    2.1945    1.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0192    4.1121   -2.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2097    4.4935   -1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7280    1.0789    1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01529

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H](CN1CCOCC1)C(C(=O)N1CCCC1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H32N2O2/c1-21(20-26-16-18-29-19-17-26)25(22-10-4-2-5-11-22,23-12-6-3-7-13-23)24(28)27-14-8-9-15-27/h2-7,10-13,21H,8-9,14-20H2,1H3/t21-/m1/s1

> <INCHI_KEY>
INUNXTSAACVKJS-OAQYLSRUSA-N

> <FORMULA>
C25H32N2O2

> <MOLECULAR_WEIGHT>
392.543

> <EXACT_MASS>
392.246378278

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
44.36172238645318

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-methyl-4-(morpholin-4-yl)-2,2-diphenyl-1-(pyrrolidin-1-yl)butan-1-one

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
3.7531146

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.7677237438102935

> <JCHEM_POLAR_SURFACE_AREA>
32.78

> <JCHEM_REFRACTIVITY>
117.37480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dextromoramide

> <JCHEM_VEBER_RULE>
1

$$$$