86075622
  -OEChem-09212316083D

 30 29  0     0  0  0  0  0  0999 V2000
    0.9317    0.0623   -0.9405 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3046    0.1853    0.6187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635    1.6125    0.6737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874   -1.3865   -0.7290 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2247    0.2193    1.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0759   -0.3181   -0.6899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7520   -0.1437   -0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5406    0.9859   -0.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1779    1.2218   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9882    0.3834    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5000    0.6556   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2415   -0.3955   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8770   -0.5929    0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2795   -2.0415    0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5701   -0.4476    0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9255   -0.1108   -1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5803   -1.1888   -0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2450    1.7415   -0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4864    1.0897   -2.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2523    1.1218    0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8528    2.2431   -0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320    0.3281    1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1534    1.4320    0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8352   -1.0741   -1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6348   -2.3864   -0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855   -2.1641    1.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4198   -2.6428    0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3283    0.1103    0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5475   -1.4762    0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8278   -0.4266   -0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 13 14  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18392

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC(=O)CCC(=O)SCCNC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H15NO4S/c1-7(11)10-5-6-15-9(13)4-3-8(12)14-2/h3-6H2,1-2H3,(H,10,11)

> <INCHI_KEY>
LCEITCPWQIJXGQ-UHFFFAOYSA-N

> <FORMULA>
C9H15NO4S

> <MOLECULAR_WEIGHT>
233.28

> <EXACT_MASS>
233.072179141

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7905692715727021

> <JCHEM_AVERAGE_POLARIZABILITY>
24.010954796458122

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 4-[(2-acetamidoethyl)sulfanyl]-4-oxobutanoate

> <JCHEM_LOGP>
-0.5898879783333328

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.41736305082315

> <JCHEM_PKA_STRONGEST_BASIC>
0.5768996370374176

> <JCHEM_POLAR_SURFACE_AREA>
72.47

> <JCHEM_REFRACTIVITY>
56.96770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-[(2-acetamidoethyl)sulfanyl]-4-oxobutanoate

> <JCHEM_VEBER_RULE>
0

$$$$