1060
  Mrv1909 02052021012D          

 24 26  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
    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 N   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  0  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 H   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  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  2  0  0  0  0
  3 16  2  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
 11  6  1  1  0  0  0
  6 16  1  0  0  0  0
 17  7  1  1  0  0  0
  8 11  1  0  0  0  0
  8 24  1  6  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 12  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03002

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C1N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CC=C(O)C=C3)[C@@]2([H])SC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H19N3O3S/c1-15(2)7-18-13(21)11(14(18)22-15)17-12(20)10(16)8-3-5-9(19)6-4-8/h3-6,10-11,14,19H,7,16H2,1-2H3,(H,17,20)/t10-,11-,14-/m1/s1

> <INCHI_KEY>
WJMDWZIISRREBK-JTNHKYCSSA-N

> <FORMULA>
C15H19N3O3S

> <MOLECULAR_WEIGHT>
321.4

> <EXACT_MASS>
321.114712658

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6215171110967984

> <JCHEM_AVERAGE_POLARIZABILITY>
32.750950527835776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-amino-N-[(5R,6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(4-hydroxyphenyl)acetamide

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
0.2651327780000008

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.192819615232704

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.478615441418029

> <JCHEM_PKA_STRONGEST_BASIC>
7.221581147754333

> <JCHEM_POLAR_SURFACE_AREA>
95.66

> <JCHEM_REFRACTIVITY>
83.67450000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.67e-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>
DBMET03002

> <NAME>
Amoxicillin M6 Metabolite

$$$$