SOX
  Mrv0541 02241214102D          

 28 30  0  0  0  0            999 V2000
   -0.9005    0.8478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3171    0.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5079    0.2644    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.2925    0.5193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5475    1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3544    1.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9954    1.9171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7774   -0.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    0.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925   -0.8155    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
    0.5079   -0.5606    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3171   -0.5606    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9005   -1.1440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6974   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9109   -0.1335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2807   -1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0776   -1.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6610   -1.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4579   -1.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6714   -0.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0880   -0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2911   -0.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5475   -1.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8796    0.9322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9909   -0.9262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165   -1.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566   -0.3371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  6  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  1  0  0  0
  4  8  1  0  0  0  0
  4 25  1  6  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  6  0  0  0
 11 26  1  1  0  0  0
 12 13  1  0  0  0  0
 12 27  1  1  0  0  0
 13 14  1  6  0  0  0
 13 28  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08559

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(NC(=O)CC2=CC=CC=C2)C(=O)[N@]2[C@]1([H])[S@@]([H])(O)C(C)(C)[C@]2([H])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24(16)23)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14,23-24H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1

> <INCHI_KEY>
WMPGEOZLAYOFHH-MBNYWOFBSA-N

> <FORMULA>
C16H20N2O5S

> <MOLECULAR_WEIGHT>
352.405

> <EXACT_MASS>
352.10929245

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997913931130806

> <JCHEM_AVERAGE_POLARIZABILITY>
35.04395015257231

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,5R,6R)-4-hydroxy-3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
0.06799999999999917

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.905662872317851

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3450126660157284

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7704678352623646

> <JCHEM_POLAR_SURFACE_AREA>
106.94000000000001

> <JCHEM_REFRACTIVITY>
85.85470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08559

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(2S,4S,6R)-2-(dihydroxymethyl)-4-hydroxy-3,3-dimethyl-7-oxo-4lambda~4~-thia-1-azabicyclo[3.2.0]hept-6-yl]-2-phenylacetamide

$$$$