Mrv1909 02052022462D          

 28 30  0  0  0  0            999 V2000
   -4.0260    0.4395    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6935    0.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4386    1.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6136    1.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3586    0.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6442    0.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9297    0.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2152    0.5119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4183   -0.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4183    0.7255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4066   -0.0994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066    0.7255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1210   -0.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1210    1.1380    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8355    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8355   -0.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5500   -0.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2645   -0.0994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9790   -0.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6934   -0.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1210   -1.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9297    1.7494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017   -0.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066   -1.7494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8355   -1.7494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9790   -1.3369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066    1.5505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4183    1.5505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 21  1  0  0  0  0
  7 22  2  0  0  0  0
 10  8  1  1  0  0  0
  9 23  2  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 19 26  2  0  0  0  0
 12 27  1  6  0  0  0
 10 28  1  6  0  0  0
M  END
> <DATABASE_ID>
DB00456

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(NC(=O)CC2=CC=CS2)C(=O)N2C(C(O)=O)=C(COC(C)=O)CS[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1

> <INCHI_KEY>
XIURVHNZVLADCM-IUODEOHRSA-N

> <FORMULA>
C16H16N2O6S2

> <MOLECULAR_WEIGHT>
396.438

> <EXACT_MASS>
396.044977634

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997482600902138

> <JCHEM_AVERAGE_POLARIZABILITY>
37.231840351910094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6R,7R)-3-[(acetyloxy)methyl]-8-oxo-7-[2-(thiophen-2-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
0.016272906666666753

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.750786396297826

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4338627175365484

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2389445406629385

> <JCHEM_POLAR_SURFACE_AREA>
113.01

> <JCHEM_REFRACTIVITY>
93.79400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cephalexin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00456

> <SECONDARY_ACCESSION_NUMBERS>
APRD00859; EXPT00946

> <DRUG_GROUPS>
approved; investigational; vet_approved

> <GENERIC_NAME>
Cefalotin

> <SYNONYMS>
3-Acetoxymethyl-7-(2-thienylacetamido)-3-cephem-4-carboxylic acid; 7-(2-Thienylacetamido)cephalosporanic acid; 7-(2'-thienylacetamido)cephalosporanic acid; 7-(Thiophene-2-acetamido)cephalosporin; Cefalothin; Cefalotin; Cefalotina; Céfalotine; Cefalotinum; Cephalothin; Cephalotin; CET

> <PRODUCTS>
Ceporacin; Keflin Add-vantage Inj 1gm/vial; Keflin Neutral Inj 1gm; Keflin Neutral Inj 2gm/vial

> <INTERNATIONAL_BRANDS>
Cefalotina fabra; Coaxin; Keflin

> <SALTS>
Cefalotin sodium

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