23642298
  -OEChem-12152015023D

 57 59  0     1  0  0  0  0  0999 V2000
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   -3.0209    2.5592   -0.9457 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3634    0.3438   -1.6959 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2783   -2.7295    1.3081 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2287    1.4613    0.1709 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4928    3.3822   -0.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6395    0.4889    0.1276 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6731    0.7446   -0.2199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8094   -0.3518    0.4284 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.0112   -4.3362   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9707    0.6316    0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176   -2.3104    0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6861   -4.7726    0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    0.5443   -0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0185    2.2353    0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701    1.2037    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5042    1.4915    1.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3236    1.3463   -1.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923    2.1645    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8236    1.2835    2.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4621    0.9894   -2.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0908    0.4642   -1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7527   -3.8857   -1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5661   -5.1940   -1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4186    0.3770   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6526   -5.2527    0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0442   -5.4540    1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9553    2.8733   -0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0297    2.8707    1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1989    0.1739    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8803    2.5208    1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3767    0.8293    1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6937    2.3718   -1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16335

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12SC(S[C@H]3CC[S@@+]([O-])C3)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(=O)OCOC(=O)C(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C19H27NO7S3/c1-4-11(5-2)17(23)26-9-27-18(24)14-19(28-12-6-7-30(25)8-12)29-16-13(10(3)21)15(22)20(14)16/h10-13,16,21H,4-9H2,1-3H3/t10-,12+,13+,16-,30-/m1/s1

> <INCHI_KEY>
NBPVNGWRLGHULH-CSOWVJSESA-N

> <FORMULA>
C19H27NO7S3

> <MOLECULAR_WEIGHT>
477.61

> <EXACT_MASS>
477.094965735

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.4288453976288899e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
49.0286809246045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3S)-3-{[(5R,6S)-2-({[(2-ethylbutanoyl)oxy]methoxy}carbonyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl}thiolan-1-ium-1-olate

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
1.0524850046666656

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.191512069498383

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.84227201572014

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8100504305624288

> <JCHEM_POLAR_SURFACE_AREA>
110.21000000000001

> <JCHEM_REFRACTIVITY>
126.96589999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
revaprazan

> <JCHEM_VEBER_RULE>
0

$$$$