Mrv1572004221604592D          

 30 31  0  0  1  0            999 V2000
    2.5600    0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    1.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1113    2.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4603    6.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2572    5.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1231    5.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4707    5.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0904    4.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8873    4.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1009    3.7209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1477    1.7573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4620    0.6773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5175    3.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477    0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    1.7573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7169   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9469    1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8977    3.5074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310    2.3406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    0.9323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2794    3.3511    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7310    0.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239   -0.2788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1649   -0.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    2.0122    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763    3.5646    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -0.3040    3.9344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099    1.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2768    0.5483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5483    2.5721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  6  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17 12  1  0  0  0  0
 18  3  2  0  0  0  0
 10 18  1  1  0  0  0
 11 19  1  1  0  0  0
 19 13  2  0  0  0  0
 20 12  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 13 21  1  4  0  0  0
 22 14  2  0  0  0  0
 23 16  2  0  0  0  0
 24 16  1  0  0  0  0
 25 15  1  0  0  0  0
 25 17  1  0  0  0  0
 10 27  1  1  0  0  0
 11 28  1  6  0  0  0
 12 29  1  1  0  0  0
 15 30  1  6  0  0  0
M  CHG  2  21  -1  26   1
M  END
> <DATABASE_ID>
CHEM018609

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[H][C@](N=C)(C([O-])=N[C@]1([H])C(=O)N2[C@]1([H])SC(C)(C)[C@]2([H])C(O)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N3O4S.Na/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);/q;+1/p-1/t10-,11-,12+,15-;/m1./s1

> <INCHI_KEY>
CRTBAVDGJWEWNJ-GKANRWTBSA-M

> <FORMULA>
C17H18N3NaO4S

> <MOLECULAR_WEIGHT>
383.4

> <EXACT_MASS>
383.09157153

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.99255588660807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium (2R)-N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(methylideneamino)-2-phenylethanecarboximidate

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
-0.7358546004514661

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.380308121790729

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1714623451157924

> <JCHEM_PKA_STRONGEST_BASIC>
5.548634649089772

> <JCHEM_POLAR_SURFACE_AREA>
105.39

> <JCHEM_REFRACTIVITY>
101.9375

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium (2R)-N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(methylideneamino)-2-phenylethanecarboximidate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Metampicillin sodium

> <CAS>
6489-61-8

$$$$