46937164
  -OEChem-10051721243D

 37 38  0     1  0  0  0  0  0999 V2000
    2.1170   -0.1933   -1.9266 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6470   -0.0179    1.4215 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1765   -3.3163    1.8787 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8670    3.4912    1.6647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9571   -1.9429   -2.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1628   -2.9077    0.8728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5317    2.0524    0.5833 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.1959    0.6859 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440   -1.9954    0.1136 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618   -2.0400   -0.1517 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8410    1.6058    0.6608 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5567   -0.5978   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174    2.1321   -0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411    1.5885   -1.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2071   -1.9497   -0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6152   -1.9151   -0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464   -2.7593    0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5894    2.3759    0.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4155    3.0305   -0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1458   -0.5193   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3008    0.4773   -1.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8379    1.6683   -0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0731    1.5366    0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060   -2.6096   -1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412    1.7579    1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7676    1.7963   -1.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064    2.0288   -2.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454   -1.9678    1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6506   -2.4945    0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2644   -2.4448   -1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    3.4160    0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8344    3.4014   -1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0431    0.3627   -2.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0408    2.5758   -1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4741    2.2792    1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7122   -3.8133    2.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0586    4.0113    1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3 17  1  0  0  0  0
  3 36  1  0  0  0  0
  4 18  1  0  0  0  0
  4 37  1  0  0  0  0
  5 15  2  0  0  0  0
  6 17  2  0  0  0  0
  7 18  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 11 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  2  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08623

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$