Mrv1909 02052014172D          

 35 36  0  0  0  0            999 V2000
    0.8340    0.5127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8340   -0.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590    0.5127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6590   -0.3122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436   -0.5671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9285    0.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    0.7676    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473   -0.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    0.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6986   -1.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5055   -1.5233    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1465   -1.9649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1195    0.9252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5948    0.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5948   -0.1472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2506   -0.8956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590    1.3377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2009    1.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6145    1.2048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0635    0.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3093    0.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3942    1.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2770   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0640   -0.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2429   -1.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6350   -1.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8480   -1.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691   -0.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8722   -0.5501    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6473    0.1296    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6016   -2.4231    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.5557    2.0106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702    2.4231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8412    2.4231    0.0000 H   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
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  CHG  2  11  -1  32   1
M  END
> <DATABASE_ID>
DBSALT001622

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[H]O[H].[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.Na.H2O/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);;1H2/q;+1;/p-1/t13-,14+,17-;;/m1../s1

> <INCHI_KEY>
SIGZQNJITOWQEF-VICXVTCVSA-M

> <FORMULA>
C19H18Cl2N3NaO6S

> <MOLECULAR_WEIGHT>
510.32

> <EXACT_MASS>
509.0191062

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9994402201265915

> <JCHEM_AVERAGE_POLARIZABILITY>
42.56459416759362

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium (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-carboxylate hydrate

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
2.9057843346666665

> <ALOGPS_LOGS>
-4.17

> <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>
115.57

> <JCHEM_REFRACTIVITY>
122.27899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mepivacaine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001622

> <NAME>
Dicloxacillin sodium

> <DRUG_DRUGBANK_ID>
DB00485

> <DRUG_NAME>
Dicloxacillin

> <CAS_NUMBER>
13412-64-1

> <UNII>
4HZT2V9KX0

$$$$