46937156
  -OEChem-10051721213D

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    0.2090   -0.3004   -1.5075 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    0.2553    0.1279 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.4507    0.1323    0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7187    0.2844    0.2581 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2633   -0.7759   -0.2018 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8817   -0.9443   -0.1143 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.5405   -2.2450    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08500

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(C[C@]2(ON1)O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C1=CC2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21NO6/c20-9-14-15(21)16(22)17(23)18(24-14)8-13(19-25-18)12-6-5-10-3-1-2-4-11(10)7-12/h1-7,13-17,19-23H,8-9H2/t13-,14+,15+,16-,17+,18+/m0/s1

> <INCHI_KEY>
ZCJBDRSKHARECB-PYTCMNEWSA-N

> <FORMULA>
C18H21NO6

> <MOLECULAR_WEIGHT>
347.3624

> <EXACT_MASS>
347.136887409

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0007587741525057085

> <JCHEM_AVERAGE_POLARIZABILITY>
35.00165264751655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(naphthalen-2-yl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
0.5539803510000002

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.155473188667678

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.074514146409074

> <JCHEM_PKA_STRONGEST_BASIC>
3.8857683891825907

> <JCHEM_POLAR_SURFACE_AREA>
111.41000000000001

> <JCHEM_REFRACTIVITY>
97.64400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$