Mrv1909 02052014142D          

 31 34  0  0  0  0            999 V2000
    0.8340    0.3306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8340   -0.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590    0.3306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6590   -0.4943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436   -0.7492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9285   -0.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    0.5855    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473   -0.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    0.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6986   -1.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5055   -1.7054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465   -2.1470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1195    0.7431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5948    0.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5948   -0.3293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2506   -1.0777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590    1.1556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0635    0.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3942    1.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2770   -0.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0640   -0.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2429   -1.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6350   -1.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8480   -1.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691   -0.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8722   -0.7322    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6473   -0.0524    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108    2.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  1  0  0  0
  1  2  1  0  0  0  0
  2 16  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  1  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  6  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  3 17  1  6  0  0  0
 14 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 30  1  0  0  0  0
 22 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00485

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=C(Cl)C=CC=C1Cl)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1

> <INCHI_KEY>
YFAGHNZHGGCZAX-JKIFEVAISA-N

> <FORMULA>
C19H17Cl2N3O5S

> <MOLECULAR_WEIGHT>
470.326

> <EXACT_MASS>
469.026596773

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9994402201265915

> <JCHEM_AVERAGE_POLARIZABILITY>
42.86277228503599

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,5R,6R)-6-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-amido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
2.9057843346666665

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.64233154203183

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.748608753385313

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7081568099219558

> <JCHEM_POLAR_SURFACE_AREA>
112.74

> <JCHEM_REFRACTIVITY>
111.44189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mepivacaine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00485

> <SECONDARY_ACCESSION_NUMBERS>
APRD00916

> <DRUG_GROUPS>
approved; investigational; vet_approved

> <GENERIC_NAME>
Dicloxacillin

> <SYNONYMS>
(2S,5R,6R)-6-({[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; Dicloxacilina; Dicloxacillin; Dicloxacillina; Dicloxacilline; Dicloxacillinum

> <PRODUCTS>
Dicloxacillin Sodium; Truemed Group LLC

> <INTERNATIONAL_BRANDS>
Amcidil; Betaclox; Cloxagen; Dacocilin; Damacir; Dicillin; Diclex; Diclocil; Dicloplus; Dicloson; Dicloxal; Dicloxgen; Dicloxina; Dyclobiot; Dynapen; Posipen; Quimocyclar; Staklox; Terbocloxil; Ziefmycin

> <SALTS>
Dicloxacillin sodium; Dicloxacillin sodium anhydrous

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