Mrv1652312081619462D          

 83 78  0  0  1  0            999 V2000
    4.1142    0.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1142   -0.2242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8286   -0.6367    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    4.8286   -1.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5431   -1.8742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1142   -1.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1142   -2.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3997   -1.4617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3997   -0.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6852   -0.2242    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9707   -0.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563   -0.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5418   -0.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1727   -0.2242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9977   -0.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5810   -0.8075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9977    0.6008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1727    0.6008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5418    1.0133    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563    0.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5810    1.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3779    0.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915    0.1738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9613    1.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7478    2.3509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9509    2.5644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7374    3.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7582    1.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0538    0.5703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8777    0.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0912    1.4104    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3993    1.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3969   -0.0277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5418   -1.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563   -1.8742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1727   -1.8742    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.4113    0.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4113   -0.2242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1257   -0.6367    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   18.1257   -1.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8402   -1.8742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4113   -1.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4113   -2.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6968   -1.4617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6968   -0.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9823   -0.2242    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.2679   -0.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5534   -0.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8389   -0.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1245   -0.2242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2995   -0.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7161   -0.8075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2995    0.6008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1245    0.6008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8389    1.0133    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5534    0.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7161    1.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9192    0.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7057    0.1738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3358    1.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5494    2.3509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3463    2.5644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5598    3.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5389    1.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2433    0.5703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4194    0.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2059    1.4104    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8978    1.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9002   -0.0277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8389   -1.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5534   -1.8742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1245   -1.8742    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.1974    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5545    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.3492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -4.3492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143   -4.3492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714   -4.3492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8871   -2.2867    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   12.4100   -2.2867    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.3571   -5.9992    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.4768   -5.9992    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 12 20  1  0  0  0  0
 17 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 32  2  0  0  0  0
 30 33  1  0  0  0  0
 13 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 38 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 50  1  1  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 48 56  1  0  0  0  0
 53 57  1  1  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 60 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 64 68  2  0  0  0  0
 66 69  1  0  0  0  0
 49 70  1  0  0  0  0
 70 71  2  0  0  0  0
 70 72  1  0  0  0  0
M  CHG  8   3  -1  36  -1  39  -1  72  -1  80   1  81   1  82   1  83   1
M  END
> <DATABASE_ID>
DBSALT001213

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+].CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(CSC3=NC(=O)C(=O)[N-]N3C)=C(N2C1=O)C([O-])=O)C1=CSC(N)=N1.CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(CSC3=NC(=O)C(=O)[N-]N3C)=C(N2C1=O)C([O-])=O)C1=CSC(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/2C18H18N8O7S3.4Na.7H2O/c2*1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7;;;;;;;;;;;/h2*5,9,15H,3-4H2,1-2H3,(H5,19,20,21,23,27,29,31,32);;;;;7*1H2/q;;4*+1;;;;;;;/p-4/b2*24-8-;;;;;;;;;;;/t2*9-,15-;;;;;;;;;;;/m11.........../s1

> <INCHI_KEY>
PMRZKYOXTPBIQF-MAODNAKNSA-J

> <FORMULA>
C36H46N16Na4O21S6

> <MOLECULAR_WEIGHT>
1323.17

> <EXACT_MASS>
1322.09384673

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
49.637712828667595

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetrasodium bis(3-({[(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}sulfanyl)-2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-1-ide) heptahydrate

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
-2.3796373421711112

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.68346503761041

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.047641535071367

> <JCHEM_PKA_STRONGEST_BASIC>
4.292681366779777

> <JCHEM_POLAR_SURFACE_AREA>
209.01000000000002

> <JCHEM_REFRACTIVITY>
138.50379999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrasodium bis(3-({[(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}sulfanyl)-2-methyl-5,6-dioxo-1H-1,2,4-triazin-1-ide) heptahydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001213

> <NAME>
Ceftriaxone sodium

> <DRUG_DRUGBANK_ID>
DB01212

> <DRUG_NAME>
Ceftriaxone

> <CAS_NUMBER>
104376-79-6

> <UNII>
023Z5BR09K

$$$$