1147
  Mrv0541 02231215172D          

 30 33  0  0  1  0            999 V2000
    3.0617    3.1935    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4193    0.0256    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2207   -1.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1222   -2.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4812   -2.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2082   -0.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531    1.3398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6347   -1.0544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2207    0.3586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2376    1.9219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6347   -0.2294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9042   -0.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4193   -1.3093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8029   -0.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8029   -1.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5717   -0.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5717   -1.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6742   -2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4234    0.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8412    0.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9719    1.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0261    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    1.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7526    2.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3988    1.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4885    3.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1346    1.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    2.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5327    0.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 15  2  0  0  0  0
  4 18  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
 14  9  1  1  0  0  0
  9 19  1  0  0  0  0
 10 21  2  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  6  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  6  0  0  0
 14 15  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01147

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-/m1/s1

> <INCHI_KEY>
LQOLIRLGBULYKD-JKIFEVAISA-N

> <FORMULA>
C19H18ClN3O5S

> <MOLECULAR_WEIGHT>
435.881

> <EXACT_MASS>
435.065569098

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9994387015622813

> <JCHEM_AVERAGE_POLARIZABILITY>
41.637534363969586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,5R,6R)-6-[3-(2-chlorophenyl)-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>
2.61

> <JCHEM_LOGP>
2.301739658333334

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.646550253028195

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.749784586466144

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4127229030250082

> <JCHEM_POLAR_SURFACE_AREA>
112.74

> <JCHEM_REFRACTIVITY>
106.6371

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01147

> <SECONDARY_ACCESSION_NUMBERS>
APRD00882; EXPT01068

> <DRUG_GROUPS>
approved; investigational; vet_approved

> <GENERIC_NAME>
Cloxacillin

> <SYNONYMS>
(2S,5R,6R)-6-({[3-(2-chlorophenyl)-5-methylisoxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; (3-(o-chlorophenyl)-5-methyl-4-isoxazolyl)penicillin; 6-(3-(o-chlorophenyl)-5-methyl-4-isoxazolecarboxamido)penicillanic acid; Cloxacilina; Cloxacillin; Cloxacilline; Cloxacillinum

> <PRODUCTS>
Apo Cloxi Cap 250mg; Apo Cloxi Cap 500mg; Apo Cloxi for Oral Soln 125mg/5ml; Cloxacillin; Cloxacillin Sodium Sterile Inj 250mg/vial; Cloxacillin Sodium for Injection; Cloxacillin for Injection; Cloxacillin-250 Cap; Jamp Cloxacillin; Nu-cloxi Capsules 250mg; Nu-cloxi Capsules 500mg; Nu-cloxi Solution 125mg/5ml; Orbenin 500 Cap 500mg; Orbenin Cap 250mg; Orbenin Cap 500mg; Orbenin Inj 2000mg; Orbenin Inj 250mg; Orbenin Inj 500mg; Orbenin Pwr 125mg/5ml; Orbenin Pws 125mg/5ml; Riva-cloxacillin 250 Mg Capsules; Riva-cloxacillin 500 Mg Capsules; Taro-cloxacillin Cap 250mg; Taro-cloxacillin Cap 500mg; Tegopen Inj 2000mg/vial; Tegopen Inj 250mg/vial; Tegopen Inj 500mg/vial; Teva-cloxacillin

> <INTERNATIONAL_BRANDS>
Aclox; Apo-Cloxi; Auropen Inj.; Cloxacil; Cloxam; Orbenin; Vaclox; Vamcloxil

> <SALTS>
Cloxacillin benzathine; Cloxacillin sodium; Cloxacillin sodium hydrate

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