Mrv1572004221605282D          

 40 41  0  0  1  0            999 V2000
    1.9331   -3.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5164   -2.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1362   -2.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029   -1.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227   -1.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0215    4.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5060   -1.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    0.9760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4049    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925   -0.6178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4956   -0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    0.9760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4049    3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483    3.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    0.3926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3020    3.1154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8540    3.7285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4415    4.4430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6346    4.2715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    1.8010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8759   -0.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0877   -0.9876    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.2821    2.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    3.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    3.4510    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0000    5.4589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3860    5.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3645    6.4374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    0.5635    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339    3.0385    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1930    5.6305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6711   -1.5710    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.8339    3.8635    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.1033    1.2917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091   -1.2012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769    0.1791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 11 19  1  6  0  0  0
 19 14  2  0  0  0  0
 20 18  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23  8  1  0  0  0  0
 23 18  1  0  0  0  0
 23 22  1  0  0  0  0
 24 12  1  0  0  0  0
 24 15  1  0  0  0  0
 24 16  1  0  0  0  0
 13 25  1  1  0  0  0
 14 26  1  4  0  0  0
 27 15  2  0  0  0  0
 28 17  2  0  0  0  0
 29 17  1  0  0  0  0
 33  6  1  0  0  0  0
 33 16  1  0  0  0  0
 34  7  1  0  0  0  0
 34 18  1  0  0  0  0
 35  8  1  0  0  0  0
 35 30  1  0  0  0  0
 35 31  2  0  0  0  0
 35 32  2  0  0  0  0
 11 38  1  1  0  0  0
 13 39  1  1  0  0  0
 16 40  1  1  0  0  0
M  CHG  4  26  -1  29  -1  36   1  37   1
M  END
> <DATABASE_ID>
DBSALT001472

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].[H][C@](O)(C([O-])=N[C@]1([H])C(=O)N2C(C([O-])=O)=C(CSC3=NN=NN3CS(O)(=O)=O)CS[C@]12[H])C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N6O8S3.2Na/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32;;/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32);;/q;2*+1/p-2/t11-,13-,16-;;/m1../s1

> <INCHI_KEY>
NAXFZVGOZUWLEP-RFXDPDBWSA-L

> <FORMULA>
C18H16N6Na2O8S3

> <MOLECULAR_WEIGHT>
586.52

> <EXACT_MASS>
585.99871358

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
48.69350126517884

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium (6R,7R)-7-{[(2R)-2-hydroxy-1-oxido-2-phenylethylidene]amino}-8-oxo-3-({[1-(sulfomethyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}methyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

> <ALOGPS_LOGP>
-0.04

> <JCHEM_LOGP>
-1.6956774311603418

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.7472368441562227

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.452411742140617

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6448069069100993

> <JCHEM_POLAR_SURFACE_AREA>
214.05999999999997

> <JCHEM_REFRACTIVITY>
158.4848

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium (6R,7R)-7-{[(2R)-2-hydroxy-1-oxido-2-phenylethylidene]amino}-8-oxo-3-({[1-(sulfomethyl)-1,2,3,4-tetrazol-5-yl]sulfanyl}methyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001472

> <NAME>
Cefonicid sodium

> <DRUG_DRUGBANK_ID>
DB01328

> <DRUG_NAME>
Cefonicid

> <CAS_NUMBER>
61270-78-8

> <UNII>
F74MFL78A1

$$$$