1060
  Mrv1909 02052020572D          

 26 28  0  0  1  0            999 V2000
    8.7784    0.6772    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5797   -0.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4812   -2.0553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8402   -1.6137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5673    0.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109    0.5354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9938   -0.4026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5797    1.0103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4154    2.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9938    0.4222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2632    0.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7784   -0.6576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1619    0.4257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1619   -0.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9307   -0.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9307    0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0333   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7825    0.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2002    1.3830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4029    1.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878    0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8208    1.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3904    0.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0235    1.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083    0.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8918    1.0744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
 13  8  1  1  0  0  0
  8 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  6  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  6  0  0  0
 13 14  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 19  9  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET02998

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](C)C1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N2O5S/c1-8(9-4-6-10(20)7-5-9)13(21)18-11-14(22)19-12(16(23)24)17(2,3)25-15(11)19/h4-8,11-12,15,20H,1-3H3,(H,18,21)(H,23,24)/t8-,11-,12+,15-/m1/s1

> <INCHI_KEY>
LSHQTRSAVZLTSK-UPSWMWPXSA-N

> <FORMULA>
C17H20N2O5S

> <MOLECULAR_WEIGHT>
364.42

> <EXACT_MASS>
364.109292926

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0028238519600725

> <JCHEM_AVERAGE_POLARIZABILITY>
36.19363405241544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,5R,6R)-6-[(2R)-2-(4-hydroxyphenyl)propanamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.3200989096666673

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.492398990063842

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5915321140028706

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3450854063847775

> <JCHEM_POLAR_SURFACE_AREA>
106.94

> <JCHEM_REFRACTIVITY>
91.08320000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5R,6R)-6-[(2R)-2-amino-2-(3,4-dihydroxyphenyl)acetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02998

> <NAME>
Amoxicillin M2 Metabolite

$$$$