Mrv0541 04191212112D          

 34 37  0  0  0  0            999 V2000
   19.6254   -0.1331    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.9109   -0.5456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9109   -1.3706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6254   -1.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3399   -1.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3399   -0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0859   -0.5456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0859   -1.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6254   -2.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9109   -3.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3399   -3.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3715   -0.1331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9109    0.2794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6570   -0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9425   -0.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6570   -1.3706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9425    0.6919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6570    1.1044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6570    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4434   -0.2906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9585   -0.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4434   -1.6255    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.2281   -1.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2281   -0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1335   -0.9581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5026   -1.9540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0544   -1.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7689   -1.3706    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.2680   -1.5282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4833   -1.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4833   -2.6081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2680   -2.8630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7529   -2.1956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4815   -0.7313    0.0000 C   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
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  3  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  1  0  0  0
  2 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 24  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
  8 26  2  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00267

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H17N9O5S3/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7/h5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/b21-8-/t9-,13-/m1/s1

> <INCHI_KEY>
HJJDBAOLQAWBMH-YCRCPZNHSA-N

> <FORMULA>
C16H17N9O5S3

> <MOLECULAR_WEIGHT>
511.558

> <EXACT_MASS>
511.051476769

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998687834949718

> <JCHEM_AVERAGE_POLARIZABILITY>
47.04713498955671

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
-0.9348491280067609

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.798311383499943

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.622478475431036

> <JCHEM_PKA_STRONGEST_BASIC>
3.5254688824882363

> <JCHEM_POLAR_SURFACE_AREA>
190.81

> <JCHEM_REFRACTIVITY>
133.5115

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00267

> <SECONDARY_ACCESSION_NUMBERS>
APRD00851

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cefmenoxime

> <SYNONYMS>
(6R,7R)-7-((Z)-2-(2-Amino-4-thiazolyl)-2-methoxyiminoacetamido)-3-((1-methyl-1H-5-tetraazolylthio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-2-carbonsaeure; (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid; Cefmenoxima; Cefmenoxime; Cefmenoximum; CMX

> <INTERNATIONAL_BRANDS>
Bestcall; Cefmax; Tacef

> <SALTS>
Cefmenoxime hydrochloride

$$$$