Mrv1909 12271913492D          

 29 30  0  0  0  0            999 V2000
    1.1854   -0.2579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854    0.5684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8980   -0.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592    0.5684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8980    0.9814    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6219   -0.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904   -1.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2243   -0.8377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4767    1.0928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6219    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3344   -0.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1741   -1.9141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030   -1.9255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -0.2616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9056    1.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7633   -0.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4759   -0.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7672   -1.4971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3344    1.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0470    0.6899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7633    1.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0470   -0.1362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4759    0.6861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7596    1.9255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854    1.3908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1930    0.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1967   -0.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  1  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
  4  5  1  0  0  0  0
  7 11  1  0  0  0  0
  2 27  1  6  0  0  0
 16 28  1  0  0  0  0
 28 10  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03313

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H](N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/t9-,11-,14-/m1/s1

> <INCHI_KEY>
HOKIDJSKDBPKTQ-GLXFQSAKSA-N

> <FORMULA>
C16H21N3O8S

> <MOLECULAR_WEIGHT>
415.418

> <EXACT_MASS>
415.104935353

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0056227757158145

> <JCHEM_AVERAGE_POLARIZABILITY>
39.69547708618447

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-3-[(acetyloxy)methyl]-7-[(5R)-5-amino-5-carboxypentanamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <JCHEM_LOGP>
-4.393683389004905

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.498908987815034

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8340577137328722

> <JCHEM_PKA_STRONGEST_BASIC>
9.224804883933853

> <JCHEM_POLAR_SURFACE_AREA>
176.33

> <JCHEM_REFRACTIVITY>
95.42719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl]cyclopentanecarboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03313

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01031

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cephalosporin C

> <SYNONYMS>
7-(5-Amino-5-carboxyvaleramido)cephalosporanic acid; Cephalosporin C

$$$$