Mrv1572004221606322D          

 35 36  0  0  1  0            999 V2000
   -0.3279    2.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792    0.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792   -0.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1306   -1.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3067   -1.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5799   -0.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630    1.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9321   -0.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2053    0.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1921    1.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3815    0.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069    1.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7715    0.2122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3812   -0.8677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6087    0.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7715   -0.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5965    0.2122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6361   -1.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8661   -0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083   -0.3475    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6547    0.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1882    0.7956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3815    1.7714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5965   -0.6128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8222   -0.2148    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1882   -1.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0841   -2.2654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4431   -1.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7981    2.3548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3812    0.4671    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0358   -1.0117    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.8363    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0093   -0.1035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1960   -0.9968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4675    1.0270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  2  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 15 10  1  4  0  0  0
 16 13  1  0  0  0  0
 17 13  1  0  0  0  0
 14 18  1  6  0  0  0
 19  2  1  0  0  0  0
 19  3  1  0  0  0  0
 19 14  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 13 22  1  1  0  0  0
 22 15  2  0  0  0  0
 23 12  2  0  0  0  0
 24 14  1  0  0  0  0
 24 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  2  0  0  0  0
 27 18  2  0  0  0  0
 28 18  1  0  0  0  0
 29  7  1  0  0  0  0
 29 23  1  0  0  0  0
 30 17  1  0  0  0  0
 30 19  1  0  0  0  0
 13 33  1  6  0  0  0
 14 34  1  1  0  0  0
 17 35  1  6  0  0  0
M  CHG  2  25  -1  31   1
M  END
> <DATABASE_ID>
CHEM020215

> <DATABASE_NAME>
chemdb

> <SMILES>
O.[Na+].[H][C@]12SC(C)(C)[C@@]([H])(N1C(=O)[C@@]2([H])N=C([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>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
42.52403276641482

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboximidate hydrate

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
3.725388461666667

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.391177109184355

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7296125439307684

> <JCHEM_PKA_STRONGEST_BASIC>
-0.1776202081139603

> <JCHEM_POLAR_SURFACE_AREA>
119.06

> <JCHEM_REFRACTIVITY>
122.51389999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboximidate hydrate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Dicloxacillin sodium salt monohydrate

> <CAS>
13412-64-1

$$$$