15130
  -OEChem-10051719323D

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    0.5522    3.5273   -0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5163    1.9567   -2.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6666   -2.6904   -1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330    3.2691   -1.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7692    0.3504    0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9891   -3.1210   -0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2177    2.2870    1.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8041    2.1410    2.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4038    4.5496   -0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01227

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/t18-,22-/m0/s1

> <INCHI_KEY>
XBMIVRRWGCYBTQ-AVRDEDQJSA-N

> <FORMULA>
C23H31NO2

> <MOLECULAR_WEIGHT>
353.4977

> <EXACT_MASS>
353.235479241

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.998651272573234

> <JCHEM_AVERAGE_POLARIZABILITY>
40.532265378475486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.78

> <JCHEM_LOGP>
4.884769339999999

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.869489670661055

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
117.85760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$