194777
  -OEChem-10051721203D

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   -4.7371   -1.5355   -0.0846 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8661   -0.1102    0.1994 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0768    3.8992   -1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527    3.1488   -0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9405    0.3729    1.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5063   -1.3803    0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8252   -1.6339    0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3268    0.3531    0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1030   -0.7887    0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7990    1.4769   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3840   -0.8073    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0801    1.4583   -0.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9351   -3.5391   -1.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8726    0.3161   -0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3187    0.2854    1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0796    0.2869   -0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9285   -0.2155    2.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7170    1.4008    1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1882    2.3699   -0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1061   -1.4860   -1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5217   -0.8966   -0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08403

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CC(C)C)(CC(=O)NO)C(=O)N[C@@]([H])(CC1=CC=CC=C1)C(=O)NC

> <INCHI_IDENTIFIER>
InChI=1S/C18H27N3O4/c1-12(2)9-14(11-16(22)21-25)17(23)20-15(18(24)19-3)10-13-7-5-4-6-8-13/h4-8,12,14-15,25H,9-11H2,1-3H3,(H,19,24)(H,20,23)(H,21,22)/t14-,15+/m1/s1

> <INCHI_KEY>
MOPRTFSMCQNUCT-CABCVRRESA-N

> <FORMULA>
C18H27N3O4

> <MOLECULAR_WEIGHT>
349.4247

> <EXACT_MASS>
349.200156367

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.012451991618039681

> <JCHEM_AVERAGE_POLARIZABILITY>
36.93729886214552

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-N'-hydroxy-N-[(1S)-1-(methylcarbamoyl)-2-phenylethyl]-2-(2-methylpropyl)butanediamide

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
1.0470762186666667

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.825856019929182

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.899371801359155

> <JCHEM_PKA_STRONGEST_BASIC>
-1.164741498602199

> <JCHEM_POLAR_SURFACE_AREA>
107.52999999999997

> <JCHEM_REFRACTIVITY>
94.0842

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$