17754156
  -OEChem-10191719373D

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    6.6510    0.9643   -3.2917 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB02090

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CCCO)(C(=O)NO)[C@@]([H])(CC(C)C)C(=O)N[C@@]1([H])CCCCN(CCOC)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H37N3O6/c1-14(2)13-16(15(7-6-11-24)19(26)22-28)18(25)21-17-8-4-5-9-23(20(17)27)10-12-29-3/h14-17,24,28H,4-13H2,1-3H3,(H,21,25)(H,22,26)/t15-,16+,17-/m0/s1

> <INCHI_KEY>
JLEGVELHGVWFGG-BBWFWOEESA-N

> <FORMULA>
C20H37N3O6

> <MOLECULAR_WEIGHT>
415.5243

> <EXACT_MASS>
415.268235931

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.01347299303548097

> <JCHEM_AVERAGE_POLARIZABILITY>
44.53057508050691

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R)-N-hydroxy-2-(3-hydroxypropyl)-N'-[(3S)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-3-(2-methylpropyl)butanediamide

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
0.05645357699999912

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.874352500123862

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.864687150952049

> <JCHEM_PKA_STRONGEST_BASIC>
-0.38970036650734274

> <JCHEM_POLAR_SURFACE_AREA>
128.2

> <JCHEM_REFRACTIVITY>
108.50399999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$