Mrv1718004241819382D          

 26 28  0  0  0  0            999 V2000
    0.7366    0.4138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7366   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5617    0.4138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5617   -0.4111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463   -0.6660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8312    0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463    0.6687    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5501   -0.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5501    0.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -1.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4083   -1.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0491   -2.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0222    0.8263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1533   -0.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5617    1.2388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6922    0.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6922   -0.4111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4067    0.8263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1212    0.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8356    0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5501    0.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5501   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8356   -0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4067    1.6513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212    2.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  1  0  0  0
  1  2  1  0  0  0  0
  2 14  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  1  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  6  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  3 15  1  6  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 24 19  2  0  0  0  0
 20 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 18 25  1  1  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13836

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N3O4S/c1-17(2)12(16(23)24)20-14(22)11(15(20)25-17)19-13(21)10(18-3)9-7-5-4-6-8-9/h4-8,10-12,15H,3H2,1-2H3,(H,19,21)(H,23,24)/t10-,11-,12+,15-/m1/s1

> <INCHI_KEY>
FZECHKJQHUVANE-MCYUEQNJSA-N

> <FORMULA>
C17H19N3O4S

> <MOLECULAR_WEIGHT>
361.42

> <EXACT_MASS>
361.109627278

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
36.35800090048764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
-0.377170084032125

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.852923152727355

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.235814212076723

> <JCHEM_PKA_STRONGEST_BASIC>
4.144011801592737

> <JCHEM_POLAR_SURFACE_AREA>
99.07000000000001

> <JCHEM_REFRACTIVITY>
90.86550000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
metampicillin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13836

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Metampicillin

> <SYNONYMS>
Metampicilina; Metampicillin; Metampicilline; Metampicillinum

> <INTERNATIONAL_BRANDS>
Micinovo; Pravacilin; Ruticina; Viderpen

$$$$