1385
  -OEChem-10051721253D

 41 42  0     0  0  0  0  0  0999 V2000
   -4.1219   -2.2541   -0.0026 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1788    0.7408   -1.7866 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5386    0.9996    1.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2498    0.7516   -0.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6815   -2.0428   -0.6068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4496    1.3206    1.5865 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977   -0.1387   -0.0851 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7558    0.0058   -0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8180    1.3743   -1.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7427    1.9894    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4337    0.1792    0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0716   -0.6353   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3582    1.6412   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2770   -0.2583    0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605   -0.8489   -0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712    0.2313    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1522   -1.9766   -0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206   -1.6071   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0989   -0.5276    2.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3558    0.6765    0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2200    1.6161   -1.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1434    1.2294    0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4581   -2.4662   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1136    2.1194   -2.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5340    0.5464   -1.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6990    2.4734    0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9709    2.7661    0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9739    2.6612   -0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7774    1.2825    0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4881    0.8558    0.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161   -2.7016   -0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8289    0.2057    2.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9708   -1.0878    2.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2707   -1.2355    2.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6243    1.8904   -2.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0638    2.3081   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6073    0.6082   -1.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6816    1.5564    1.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1412    1.6826    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2641    0.1420    0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6322   -3.5200   -0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 20  1  0  0  0  0
  5 15  2  0  0  0  0
  6 20  2  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 30  1  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 19  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 28  1  0  0  0  0
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 16 29  1  0  0  0  0
 17 23  2  0  0  0  0
 17 31  1  0  0  0  0
 18 23  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08682

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)OC(=O)C1=C(Cl)C=CC(NC(=O)C2=C(C)OCCS2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H18ClNO4S/c1-9(2)22-16(20)12-8-11(4-5-13(12)17)18-15(19)14-10(3)21-6-7-23-14/h4-5,8-9H,6-7H2,1-3H3,(H,18,19)

> <INCHI_KEY>
FMQGUMRNTBJHEA-UHFFFAOYSA-N

> <FORMULA>
C16H18ClNO4S

> <MOLECULAR_WEIGHT>
355.836

> <EXACT_MASS>
355.064506466

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.2796623355490854e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
36.17970124575287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propan-2-yl 2-chloro-5-(2-methyl-5,6-dihydro-1,4-oxathiine-3-amido)benzoate

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
2.893563619

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.892660590755902

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1432422338502977

> <JCHEM_POLAR_SURFACE_AREA>
64.63

> <JCHEM_REFRACTIVITY>
95.09379999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$