713
  Mrv0541 02231214572D          

 29 32  0  0  1  0            999 V2000
    6.4193    0.0644    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2207   -1.6035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1222   -2.6682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4812   -2.2266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2082   -0.6108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531    1.3787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6347   -1.0155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2207    0.3975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2376    1.9608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6347   -0.1905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9042   -0.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4193   -1.2704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8029   -0.1870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8029   -1.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5717   -0.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5717   -1.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6742   -2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4234    0.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8412    0.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9719    1.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0261    0.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    1.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7526    2.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3988    1.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4885    3.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1346    1.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    2.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5327    0.4616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
 13  8  1  1  0  0  0
  8 18  1  0  0  0  0
  9 20  2  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  6  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  6  0  0  0
 13 14  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00713

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1

> <INCHI_KEY>
UWYHMGVUTGAWSP-JKIFEVAISA-N

> <FORMULA>
C19H19N3O5S

> <MOLECULAR_WEIGHT>
401.436

> <EXACT_MASS>
401.104541423

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999437176195953

> <JCHEM_AVERAGE_POLARIZABILITY>
39.60884583083993

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
1.6976949820000002

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.650808618295647

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7509667991442726

> <JCHEM_PKA_STRONGEST_BASIC>
-0.1168938915221278

> <JCHEM_POLAR_SURFACE_AREA>
112.74

> <JCHEM_REFRACTIVITY>
101.83230000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00713

> <SECONDARY_ACCESSION_NUMBERS>
APRD01149

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Oxacillin

> <SYNONYMS>
(2S,5R,6R)-3,3-dimethyl-6-{[(5-methyl-3-phenylisoxazol-4-yl)carbonyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; (5-methyl-3-phenyl-4-isoxazolyl)penicillin; 5-methyl-3-phenyl-4-isoxazolyl-penicillin; 6β-(5-methyl-3-phenylisoxazol-4-yl)penicillanic acid; Ossacillina; Oxacilina; Oxacillin; Oxacilline; Oxacillinum; Oxazocillin; Oxazocilline

> <PRODUCTS>
Oxacillin

> <INTERNATIONAL_BRANDS>
Bactocill; Biocilina; Bristopen; Dicloxal Ox; InfectoStaph; Ocillina; Oxacil; Oxacilina; Oxacilinã; Oxagram; Oxal; Oxamicin; Oxapen; Oxipen; Panadox; Penstapho; Prostafilina; Prostaphlin; Stafcil; Staficilin-N; Wydox

> <SALTS>
Oxacillin sodium; Oxacillin sodium monohydrate

$$$$