Mrv1909 12152020022D          

 32 34  0  0  1  0            999 V2000
   -1.0793    3.8783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6435    3.1778    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0198    3.7179    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6866    3.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4466    3.6127    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5486    4.4313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9463    4.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    5.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    5.6401    0.0000 S   0  3  1  0  0  0  0  0  0  0  0  0
    2.6788    6.2424    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2709    4.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4995    2.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3225    2.4178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0825    2.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3930    1.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035    2.8569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4091    3.6819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1678    3.1674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2811    3.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8189    2.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7695    1.0850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8497    2.0205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3898    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999    1.5527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7400    0.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4700    0.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5501    1.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0902    0.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9004    0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8202    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6303    2.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
  6 11  1  0  0  0  0
  4 12  2  0  0  0  0
 12 13  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 14  1  0  0  0  0
 16  2  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 12 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  CHG  2   9   1  10  -1
M  END
> <DATABASE_ID>
DB16335

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB16335

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Sulopenem etzadroxil

> <SYNONYMS>
Sulopenem etzadroxil

$$$$