Mrv0541 04191212172D          

 26 28  0  0  1  0            999 V2000
   17.8239   -8.7812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8239   -9.6062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5384  -10.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2529   -9.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2529   -8.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5384   -8.3687    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.9989   -8.7812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9989   -9.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2844   -8.3687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5698   -8.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5698   -9.6062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2844  -10.0187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8553   -8.3687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.9784  -10.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5384  -10.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8140  -11.2620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2429  -11.2505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1293   -8.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4158   -8.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7021   -8.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7021   -9.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4158  -10.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1293   -9.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8553   -7.5410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8239   -7.9553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9953  -10.0203    0.0000 O   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
 13 18  1  0  0  0  0
 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
 21 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01140

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/t10-,11-,15-/m1/s1

> <INCHI_KEY>
BOEGTKLJZSQCCD-UEKVPHQBSA-N

> <FORMULA>
C16H17N3O5S

> <MOLECULAR_WEIGHT>
363.388

> <EXACT_MASS>
363.088891359

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.37814386519274756

> <JCHEM_AVERAGE_POLARIZABILITY>
35.90999308088977

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
-2.4456141042641866

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.47780710816552

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2533573196881873

> <JCHEM_PKA_STRONGEST_BASIC>
7.221616184252142

> <JCHEM_POLAR_SURFACE_AREA>
132.96

> <JCHEM_REFRACTIVITY>
90.95450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01140

> <SECONDARY_ACCESSION_NUMBERS>
APRD00196

> <DRUG_GROUPS>
approved; vet_approved; withdrawn

> <GENERIC_NAME>
Cefadroxil

> <SYNONYMS>
CDX; Cefadroxil; Cefadroxil anhydrous; Cefadroxilo; Cefadroxilum; Cephadroxil; D-Cefadroxil

> <PRODUCTS>
Apo-cefadroxil; Cefadroxil; Duricef; Jamp Cefadroxil; Pro-cefadroxil - 500; Teva-cefadroxil

> <INTERNATIONAL_BRANDS>
Baxan; Bidocef; Cefamox; Duracef; Oracefal

> <SALTS>
Cefadroxil hemihydrate; Cefadroxil monohydrate; Cefadroxil sodium

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