THN
  Mrv0541 02241214132D          

 25 26  0  0  0  0            999 V2000
   -1.7652    0.4533    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1777    1.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7652    1.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1777    2.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9402    1.8823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5277    2.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2973    2.5968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9402    3.3112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9402    0.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277   -0.2611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9402   -0.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277   -1.6901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7652   -0.9756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2973   -0.2611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7098   -0.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7678   -1.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9393   -2.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2249   -2.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6118   -2.4437    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  9  1  0  0  0  0
  5 24  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  2  0  0  0  0
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 11 12  1  0  0  0  0
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 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08623

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](NC(=O)CC1=CC=CS1)(C(O)=O)C1=N[C@]([H])(C(O)=O)C(=C)CS1

> <INCHI_IDENTIFIER>
InChI=1S/C14H14N2O5S2/c1-7-6-23-12(16-10(7)13(18)19)11(14(20)21)15-9(17)5-8-3-2-4-22-8/h2-4,10-11H,1,5-6H2,(H,15,17)(H,18,19)(H,20,21)/t10-,11-/m0/s1

> <INCHI_KEY>
VBBNCGUNWSPHOY-QWRGUYRKSA-N

> <FORMULA>
C14H14N2O5S2

> <MOLECULAR_WEIGHT>
354.401

> <EXACT_MASS>
354.034412948

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9985247767327279

> <JCHEM_AVERAGE_POLARIZABILITY>
32.896402866116915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S)-2-[(R)-carboxy[2-(thiophen-2-yl)acetamido]methyl]-5-methylidene-5,6-dihydro-4H-1,3-thiazine-4-carboxylic acid

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
1.3483500506666666

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.296356439724371

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6158336184950777

> <JCHEM_PKA_STRONGEST_BASIC>
0.09751173490779072

> <JCHEM_POLAR_SURFACE_AREA>
116.06

> <JCHEM_REFRACTIVITY>
83.89490000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08623

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[CARBOXY-(2-THIOPHEN-2-YL-ACETYLAMINO)-METHYL]-5-METHYLENE-5,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID

$$$$