689
  Mrv0541 02231214562D          

 29 31  0  0  1  0            999 V2000
    5.2223   -0.8460    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3508    0.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3633   -0.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    2.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.3915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3508   -1.0214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5152   -2.1906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.4335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7686   -0.4369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7686    0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1481   -0.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7303   -1.3942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5276   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7428   -0.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1098   -1.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5401   -0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9072   -1.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6500    0.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1063   -1.0713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
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  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
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 12  9  1  1  0  0  0
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 20 10  1  1  0  0  0
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 20 21  1  0  0  0  0
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 23 26  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB00689

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H19N3O6S/c1-9(22)27-7-11-8-28-17-13(16(24)21(17)14(11)18(25)26)20-15(23)12(19)10-5-3-2-4-6-10/h2-6,12-13,17H,7-8,19H2,1H3,(H,20,23)(H,25,26)/t12-,13-,17-/m1/s1

> <INCHI_KEY>
FUBBGQLTSCSAON-PBFPGSCMSA-N

> <FORMULA>
C18H19N3O6S

> <MOLECULAR_WEIGHT>
405.425

> <EXACT_MASS>
405.099456045

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.37116547713985537

> <JCHEM_AVERAGE_POLARIZABILITY>
37.640553698277024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.54

> <JCHEM_LOGP>
-2.9821492398657865

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.78708118248029

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.14690881562286

> <JCHEM_PKA_STRONGEST_BASIC>
7.228518121677767

> <JCHEM_POLAR_SURFACE_AREA>
139.03

> <JCHEM_REFRACTIVITY>
99.89980000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00689

> <SECONDARY_ACCESSION_NUMBERS>
APRD00858

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cephaloglycin

> <SYNONYMS>
7-(2-D-alpha-Aminophenylacetamido)cephalosporanic acid; 7-(D-2-Amino-2-phenylacetamido)-3-acetoxymethyl-delta(sup3)-cephem-4-carboxylic acid; 7-(D-alpha-Aminophenyl-acetamido)cephalosporanic acid; Cefaloglicina; Cefaloglycin; Cefaloglycine; Cefaloglycinum; CEG; Cephaloglycin anhydrous; Cephaloglycine; Cephaoglycin acid; D-(-)-Cephaloglycin; D-Cephaloglycine

> <INTERNATIONAL_BRANDS>
Kafocin

> <SALTS>
Cefaloglycin dihydrate; Cefaloglycin monohydrate

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