Mrv1572001261619142D          

 36 38  0  0  0  0            999 V2000
   -0.1359   -0.0016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1359   -0.8258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5778   -1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2916   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2916   -0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5778    0.4104    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603   -0.0016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9603   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6739    0.4104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3878   -0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3878   -0.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6739   -1.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1016    0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0164   -1.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8269   -0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1359    0.8234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4976    0.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1763   -0.0005    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9249   -0.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0910   -0.8439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1017    1.2474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5778   -2.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980   -2.4878    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1412   -2.4874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7115   -0.8437    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4239   -1.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1255   -0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1255   -0.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9142   -1.1071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4018   -0.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9142    0.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4018   -1.5066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4237   -2.0755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3888    1.6590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3888    2.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1646   -2.4572    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
 13 15  1  0  0  0  0
  1 16  1  6  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 13 21  2  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 28 31  1  0  0  0  0
 19 32  1  0  0  0  0
 26 33  2  0  0  0  0
 21 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  CHG  2  23  -1  36   1
M  END
> <DATABASE_ID>
DBSALT001644

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[H][C@]12SCC(CSC(=O)C3=CC=CO3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H17N5O7S3.Na/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10;/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28);/q;+1/p-1/b23-11-;/t12-,16-;/m1./s1

> <INCHI_KEY>
RFLHUYUQCKHUKS-JUODUXDSSA-M

> <FORMULA>
C19H16N5NaO7S3

> <MOLECULAR_WEIGHT>
545.53

> <EXACT_MASS>
545.01095568

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
49.295017684557024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium (6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(furan-2-carbonylsulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
-0.42835950370902737

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.756717003917354

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.833695394661705

> <JCHEM_PKA_STRONGEST_BASIC>
4.190835797704258

> <JCHEM_POLAR_SURFACE_AREA>
180.24999999999997

> <JCHEM_REFRACTIVITY>
135.3517

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium (6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(furan-2-carbonylsulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001644

> <NAME>
Ceftiofur sodium

> <DRUG_DRUGBANK_ID>
DB11485

> <DRUG_NAME>
Ceftiofur

> <CAS_NUMBER>
104010-37-9

> <UNII>
NHI34IS56E

$$$$