Mrv0541 04191212142D          

 25 27  0  0  1  0            999 V2000
   15.1257   -5.2681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1257   -6.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8401   -6.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5546   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5546   -5.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8401   -4.8556    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3007   -5.2681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3007   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5861   -4.8556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8716   -5.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8716   -6.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5861   -6.5056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1570   -4.8556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2802   -6.5122    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.8401   -7.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1157   -7.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5447   -7.7373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4312   -5.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7176   -4.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0040   -5.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0040   -6.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7176   -6.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4312   -6.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1570   -4.0279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1257   -4.4422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
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 18 19  2  0  0  0  0
 19 20  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
 18 23  1  0  0  0  0
 13 24  1  1  0  0  0
  1 25  1  6  0  0  0
M  END
> <DATABASE_ID>
DB00833

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1

> <INCHI_KEY>
QYIYFLOTGYLRGG-GPCCPHFNSA-N

> <FORMULA>
C15H14ClN3O4S

> <MOLECULAR_WEIGHT>
367.807

> <EXACT_MASS>
367.039354348

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.37132393528250507

> <JCHEM_AVERAGE_POLARIZABILITY>
35.11392336344901

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
-2.3057747376346382

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.652454878890161

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8345843141779237

> <JCHEM_PKA_STRONGEST_BASIC>
7.2284829988796435

> <JCHEM_POLAR_SURFACE_AREA>
112.73

> <JCHEM_REFRACTIVITY>
89.56180000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00833

> <SECONDARY_ACCESSION_NUMBERS>
APRD00243

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cefaclor

> <SYNONYMS>
3-Chloro-7-D-(2-phenylglycinamido)-3-cephem-4-carboxylic acid; CCL; Cefaclor; Céfaclor; Cefaclor anhydrous; Cefaclorum; Céfeaclor; Cephaclor

> <PRODUCTS>
Apo-cefaclor; Ceclor; Cefaclor; Cefaclor Capsules; Cefaclor Suspension; Cefaclor-125; Cefaclor-250; Cefaclor-375; Cefaclor-500; Dom-cefaclor 125 - Sus 25mg/ml; Dom-cefaclor 250-sus 50mg/ml; Dom-cefaclor 375 B.I.D.; Novo-cefaclor; Nu-cefaclor; Nu-cefaclor Capsules 250mg; PMS-cefaclor; PMS-cefaclor 125 - Pws 25mg/ml; PMS-cefaclor 250 - Pws 50mg/ml; PMS-cefaclor 375 B.I.D.

> <INTERNATIONAL_BRANDS>
Alenfral; Alfacet; Alfatil; Alfatil LP; Ceclor CD; Distaclor; Keflor; Kefral; Panacef; Panoral; Raniclor

> <SALTS>
Cefaclor monohydrate

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