Mrv1909 02042018482D          

 30 32  0  0  0  0            999 V2000
    0.8218    0.5800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8218   -0.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5295   -0.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0801   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2563   -0.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8818   -0.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3310    0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1549    0.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3310    2.1392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9565    1.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1417    1.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0126    2.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477    2.7226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    2.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5583    0.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2385    1.1633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7718    0.1529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6468    0.5800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6468   -0.2449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315   -0.4999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9164    0.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315    0.8349    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2385   -0.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178    1.3948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5295    0.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5295   -0.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864   -1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1344   -1.8976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4934   -1.4560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7226    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
 12 14  1  0  0  0  0
 10  7  1  0  0  0  0
  6  7  1  0  0  0  0
 11 15  1  0  0  0  0
  1  2  1  0  0  0  0
 15 16  1  0  0  0  0
  1 16  1  1  0  0  0
  7  8  2  0  0  0  0
 15 17  2  0  0  0  0
 18 19  1  0  0  0  0
  8  3  1  0  0  0  0
  9 10  2  0  0  0  0
  3  4  2  0  0  0  0
  2 19  1  0  0  0  0
  4  5  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 19 20  1  0  0  0  0
 18  1  1  0  0  0  0
  2 23  2  0  0  0  0
  5  6  2  0  0  0  0
 18 24  1  6  0  0  0
 11 12  2  0  0  0  0
 21 25  1  0  0  0  0
 12 13  1  0  0  0  0
 21 26  1  0  0  0  0
 13  9  1  0  0  0  0
 20 27  1  6  0  0  0
 10 11  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  CHG  2  28  -1  30   1
M  END
> <DATABASE_ID>
DBSALT000248

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[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.Na/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);/q;+1/p-1/t13-,14+,17-;/m1./s1

> <INCHI_KEY>
VDUVBBMAXXHEQP-SLINCCQESA-M

> <FORMULA>
C19H18N3NaO5S

> <MOLECULAR_WEIGHT>
423.42

> <EXACT_MASS>
423.08648615

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999437176195953

> <JCHEM_AVERAGE_POLARIZABILITY>
38.18359720604978

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium (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-carboxylate

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
1.6976949820000002

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.650808618295645

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7509667991442766

> <JCHEM_PKA_STRONGEST_BASIC>
-0.1168938915221278

> <JCHEM_POLAR_SURFACE_AREA>
115.57

> <JCHEM_REFRACTIVITY>
112.6694

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(piperazin-1-yl)-1,2-benzothiazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000248

> <NAME>
Oxacillin sodium

> <DRUG_DRUGBANK_ID>
DB00713

> <DRUG_NAME>
Oxacillin

> <CAS_NUMBER>
1173-88-2

> <UNII>
4TWD2995UP

$$$$