200742
  -OEChem-10051722103D

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    0.1106   -1.5214   -0.1655 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.0596   -2.1252    0.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3400   -2.2199   -1.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9704    0.6367   -1.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0779    1.9280    1.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4625   -3.8672    1.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8882   -4.1010    1.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7976   -0.7223   -1.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9576    0.8752   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2713    0.9773   -2.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2491    2.3106    2.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8735   -0.1367   -0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4074   -2.2749   -1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2562    0.5309   -2.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB06793

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](C)(CN(C)C)[C@@](CC1=CC=CC=C1)(OC(=O)CC)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22+/m0/s1

> <INCHI_KEY>
XLMALTXPSGQGBX-PGRDOPGGSA-N

> <FORMULA>
C22H29NO2

> <MOLECULAR_WEIGHT>
339.479

> <EXACT_MASS>
339.219829178

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.91944115637516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl propanoate

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
4.902155232666666

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.517055044851146

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
102.8806

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
levopropoxyphene

> <JCHEM_VEBER_RULE>
1

$$$$