Mrv0541 04191212172D          

 36 39  0  0  1  0            999 V2000
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   12.9859  -19.1441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9859  -19.9691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7004  -20.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4148  -19.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4148  -19.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1609  -19.1441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1609  -19.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7004  -21.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9859  -21.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4148  -21.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5775  -20.5525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4464  -18.7316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7319  -19.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0175  -18.7316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3030  -19.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7319  -19.9691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9859  -18.3191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1293  -20.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8438  -19.9691    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.5112  -21.3163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8786  -20.5776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2897  -20.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5582  -20.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6951  -21.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3971  -19.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8741  -19.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8741  -19.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5885  -20.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3030  -19.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0175  -17.9066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1116  -18.7625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.8260  -18.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6991  -18.0480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5241  -19.4770    0.0000 O   0  0  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
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  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
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  8 12  2  0  0  0  0
  7 13  1  1  0  0  0
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M  END
> <DATABASE_ID>
DB01328

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12SCC(CSC3=NN=NN3CS(O)(=O)=O)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)C1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N6O8S3/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)/t11-,13-,16-/m1/s1

> <INCHI_KEY>
DYAIAHUQIPBDIP-AXAPSJFSSA-N

> <FORMULA>
C18H18N6O8S3

> <MOLECULAR_WEIGHT>
542.566

> <EXACT_MASS>
542.034823652

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9999771430884896

> <JCHEM_AVERAGE_POLARIZABILITY>
47.90001306612155

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-[(2R)-2-hydroxy-2-phenylacetamido]-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-carboxylic acid

> <ALOGPS_LOGP>
-0.71

> <JCHEM_LOGP>
-2.515079255001156

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.9176971308711317

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.322089825724043

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9636926049986303

> <JCHEM_POLAR_SURFACE_AREA>
204.90999999999997

> <JCHEM_REFRACTIVITY>
136.57570000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01328

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Cefonicid

> <SYNONYMS>
(6R,7R)-7-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-8-oxo-3-({[1-(sulfomethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid; Cefonicid; Cefonicido; Cefonicidum

> <SALTS>
Cefonicid sodium

$$$$