6914647
  -OEChem-10051721253D

 59 59  0     1  0  0  0  0  0999 V2000
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    2.2365    1.2999    2.1428 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9115   -0.8082    0.5627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4829   -1.6959   -0.0867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5388    0.3974   -0.2766 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5193   -1.7916   -0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9944    0.0632    0.1871 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.2772   -1.2736   -2.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8997   -2.4447   -0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2325    0.0588    0.3064 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.9733    1.2194    1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1982   -3.4704   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5446    1.8290    0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7998    1.0900   -1.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1803    2.7985   -0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5499    2.7218    0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051    1.9826   -1.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9203    3.3508    1.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5060   -2.0517   -2.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2334   -0.9919   -2.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792   -3.2812   -1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0824   -2.8339    0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6928   -1.7267   -0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3631    0.1447    1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7728   -1.5681   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5899   -1.3293   -1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08669

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H31N3O5/c1-11(2)10-15(20(27)28-5)23-18(25)13(4)22-19(26)17(24)16(21)14-8-6-12(3)7-9-14/h6-9,11,13,15-17,24H,10,21H2,1-5H3,(H,22,26)(H,23,25)/t13-,15+,16+,17-/m0/s1

> <INCHI_KEY>
BMHZOSJVDHAFEE-SVGFKBNWSA-N

> <FORMULA>
C20H31N3O5

> <MOLECULAR_WEIGHT>
393.4772

> <EXACT_MASS>
393.226371117

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8914984676441507

> <JCHEM_AVERAGE_POLARIZABILITY>
41.52884745318682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2R)-2-[(2S)-2-[(2S,3R)-3-amino-2-hydroxy-3-(4-methylphenyl)propanamido]propanamido]-4-methylpentanoate

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
0.9990065130000001

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.694604110025812

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.968400691796699

> <JCHEM_PKA_STRONGEST_BASIC>
7.914753612550032

> <JCHEM_POLAR_SURFACE_AREA>
130.75

> <JCHEM_REFRACTIVITY>
104.4025

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$