443600
  -OEChem-10051720323D

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   -0.0740   -0.2985   -0.0407 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1437   -1.0231    0.2336 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.2433    0.2871   -1.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563   -2.4267   -0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9355   -3.3770   -2.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB04310

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CCCCC)(CC(=O)NO)C(=O)N[C@@]([H])(C(C)C)C(=O)N1CCC[C@@]1([H])CO

> <INCHI_IDENTIFIER>
InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,15+,17+/m1/s1

> <INCHI_KEY>
XJLATMLVMSFZBN-VYDXJSESSA-N

> <FORMULA>
C19H35N3O5

> <MOLECULAR_WEIGHT>
385.4983

> <EXACT_MASS>
385.257671245

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.012451453760411155

> <JCHEM_AVERAGE_POLARIZABILITY>
42.571615589147015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-N'-hydroxy-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-pentylbutanediamide

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
0.8795018963333336

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.892379701300937

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.899383134965532

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8974352882703657

> <JCHEM_POLAR_SURFACE_AREA>
118.97

> <JCHEM_REFRACTIVITY>
101.51439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$