9997821
  -OEChem-08182011213D

 44 45  0     1  0  0  0  0  0999 V2000
   -3.8056    0.2217    0.2911 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8944    0.9382   -0.3440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9614   -0.3171    1.6296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8133   -2.8928    0.5402 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6927    1.5779    0.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4026   -0.0222   -1.6166 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9029    1.0269   -0.7413 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0188    0.8012    1.5458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7675   -0.9765   -0.4494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750    1.2606    0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1916   -1.0412   -0.8125 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1738    0.1843    0.1864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1581   -2.5162   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6838   -2.2673   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1801    2.1127    1.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228    2.1688   -0.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0528    0.5424   -0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966    2.0438   -0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4501   -0.5682    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3811    0.4859    0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6086    0.0892   -0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854   -1.1505    1.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8356   -1.7015   -0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3654   -0.8349   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8616   -0.1310    1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2872   -3.2315   -1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7936   -2.7958    0.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0530    2.7681    1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1399    1.4938    2.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2853    2.7435    1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1882    2.8400   -0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4327    2.8023   -1.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4019    1.5884   -1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2969    2.8774   -0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6552    2.4267   -1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4220   -0.6235   -0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0176    0.9378   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2867    0.4695   -1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7557   -1.9081    1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1838   -1.6222    2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4278   -0.3692    2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9707   -2.1401   -0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631   -2.5002   -0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4869   -1.3428   -1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  4 14  2  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 17  2  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8 20  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
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 10 16  1  0  0  0  0
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 13 26  1  0  0  0  0
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 16 33  1  0  0  0  0
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 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15761

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CC(=O)N1[C@@H](C(=O)OCOC(=O)C(C)(C)C)C(C)(C)S2(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H21NO7S/c1-13(2,3)12(18)22-7-21-11(17)10-14(4,5)23(19,20)9-6-8(16)15(9)10/h9-10H,6-7H2,1-5H3/t9-,10+/m1/s1

> <INCHI_KEY>
OHPVYKXTRACOSQ-ZJUUUORDSA-N

> <FORMULA>
C14H21NO7S

> <MOLECULAR_WEIGHT>
347.38

> <EXACT_MASS>
347.103873194

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.1744225025147724e-11

> <JCHEM_AVERAGE_POLARIZABILITY>
33.95254217486578

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyloxy]methyl 2,2-dimethylpropanoate

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
0.9151492409999995

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.590843048777597

> <JCHEM_PKA_STRONGEST_BASIC>
-3.844033627169627

> <JCHEM_POLAR_SURFACE_AREA>
107.04999999999998

> <JCHEM_REFRACTIVITY>
76.9393

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

$$$$