6918218
  -OEChem-10051720483D

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   -0.0734   -1.1450   -0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2562   -1.5192   -0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5222   -1.0410   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9485    0.3899    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB05659

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12SC(=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(=O)OCC1=C(C)OC(=O)O1)[C@@]1([H])CCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19NO8S/c1-7(19)11-14(20)18-12(13(27-15(11)18)9-4-3-5-23-9)16(21)24-6-10-8(2)25-17(22)26-10/h7,9,11,15,19H,3-6H2,1-2H3/t7-,9-,11+,15-/m1/s1

> <INCHI_KEY>
JQBKWZPHJOEQAO-DVPVEWDBSA-N

> <FORMULA>
C17H19NO8S

> <MOLECULAR_WEIGHT>
397.4

> <EXACT_MASS>
397.083137279

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.3957428694583787e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
38.77115532792809

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5-methyl-2-oxo-2H-1,3-dioxol-4-yl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
0.23092835999999967

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.223792969524236

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.852048621404341

> <JCHEM_PKA_STRONGEST_BASIC>
-2.81003239464392

> <JCHEM_POLAR_SURFACE_AREA>
111.60000000000001

> <JCHEM_REFRACTIVITY>
95.39029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$