415
  Mrv0541 02231214402D          

 25 27  0  0  1  0            999 V2000
    7.6201    0.6772    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4215   -0.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230   -2.0553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6819   -1.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4089    0.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8354   -0.4027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4215    1.0103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2571    2.1794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8354    0.4223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1049    0.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6201   -0.6576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0036    0.4257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0036   -0.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7724   -0.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7724    0.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8750   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6241    0.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    1.3829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2446    1.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295    0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625    1.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322    0.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8651    1.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7335    1.0744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
 12  7  1  1  0  0  0
  7 17  1  0  0  0  0
 18  8  1  1  0  0  0
  9 12  1  0  0  0  0
  9 25  1  6  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  6  0  0  0
 12 13  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB020748

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1

> <INCHI_KEY>
AVKUERGKIZMTKX-NJBDSQKTSA-N

> <FORMULA>
C16H19N3O4S

> <MOLECULAR_WEIGHT>
349.405

> <EXACT_MASS>
349.109626801

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.541206325512505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
-2.0066501687027025

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.966024558762253

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2380534931233718

> <JCHEM_PKA_STRONGEST_BASIC>
7.43836141403785

> <JCHEM_POLAR_SURFACE_AREA>
112.72999999999999

> <JCHEM_REFRACTIVITY>
87.52350000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ampicillin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB020748

> <GENERIC_NAME>
Polacrilin

$$$$