6087
  -OEChem-10051719383D

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    3.6709   -0.8764   -0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7066   -0.4190   -1.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1878   -2.8501    0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01603

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(OC)C=CC=C1OC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/t11-,12+,15-/m1/s1

> <INCHI_KEY>
RJQXTJLFIWVMTO-TYNCELHUSA-N

> <FORMULA>
C17H20N2O6S

> <MOLECULAR_WEIGHT>
380.415

> <EXACT_MASS>
380.104207072

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999086625523539

> <JCHEM_AVERAGE_POLARIZABILITY>
37.27130830684655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,5R,6R)-6-(2,6-dimethoxybenzamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
0.7851700403333338

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.328155958930337

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9642956066857424

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1184138142120665

> <JCHEM_POLAR_SURFACE_AREA>
105.17

> <JCHEM_REFRACTIVITY>
93.40280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$