3000493
  -OEChem-10051721103D

 42 43  0     1  0  0  0  0  0999 V2000
   -1.9874   -0.6601   -2.4023 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423   -3.4239    1.9338 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419    1.0271   -0.0411 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9470    1.9390   -0.6321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914    2.3500    0.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748    0.0115    0.1504 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8268   -2.2715    1.1674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1810   -1.2898    0.1424 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9623   -0.0447    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5897   -1.2058    0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5390   -2.2851    1.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319   -1.8595   -1.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7804    1.0071   -0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1854    1.2249    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9845   -1.3018    0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1746    0.9066   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7761   -0.2440    0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3705    2.0552    0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8317    1.6882    0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0347    2.2271    1.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8905   -1.6217   -3.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3611    1.7710   -0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2096   -1.1341    0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8170   -2.7853   -1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2262   -2.0969   -1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3054   -3.0163    1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3749    1.9107   -0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4602   -2.1964    1.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8485   -0.3839    0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1782    2.9920   -0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0683    0.7362    0.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0415    1.5544   -0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4988    2.4608    0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0937    1.2683    2.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0229    2.6121    2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7266    2.9280    2.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3170   -1.0380   -4.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4586   -2.5505   -3.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490   -1.8497   -4.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7061    0.9454   -1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954    1.6678    0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8181    2.6853   -0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 21  1  0  0  0  0
  2 11  2  0  0  0  0
  3 14  1  0  0  0  0
  3 18  1  0  0  0  0
  4 16  1  0  0  0  0
  4 22  1  0  0  0  0
  5 14  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
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  8 23  1  0  0  0  0
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  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
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 13 27  1  0  0  0  0
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 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07885

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(CSC)N(C(=O)OC(C)C)C2=C(NC1=S)C=CC(OC)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H20N2O3S2/c1-9(2)20-15(18)17-12-7-10(19-3)5-6-11(12)16-14(21)13(17)8-22-4/h5-7,9,13H,8H2,1-4H3,(H,16,21)/t13-/m0/s1

> <INCHI_KEY>
GWKIPRVERALPRD-ZDUSSCGKSA-N

> <FORMULA>
C15H20N2O3S2

> <MOLECULAR_WEIGHT>
340.461

> <EXACT_MASS>
340.091533896

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.04625791915960456

> <JCHEM_AVERAGE_POLARIZABILITY>
35.614152538332355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propan-2-yl (2S)-7-methoxy-2-[(methylsulfanyl)methyl]-3-sulfanylidene-1,2,3,4-tetrahydroquinoxaline-1-carboxylate

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
3.143259497666667

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.3142448508496

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8888369190280256

> <JCHEM_POLAR_SURFACE_AREA>
50.80000000000001

> <JCHEM_REFRACTIVITY>
94.4571

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$