Mrv1909 12101922012D          

 25 26  0  0  0  0            999 V2000
    2.4787   -0.3695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787    0.4567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1913   -0.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6525   -0.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6525    0.4567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1913    0.8698    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9152   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1837   -1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688   -0.9494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3676    0.8016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9152    0.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6278   -0.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674   -2.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8963   -2.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3448    1.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0574    0.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3448    2.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737    1.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4863    0.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1989    1.2110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9152    0.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1989    2.0372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6278    1.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9115   -0.0246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787    1.2792    0.0000 H   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
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  6  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
  4  5  1  0  0  0  0
  7 11  1  0  0  0  0
  2 25  1  6  0  0  0
M  END
> <DATABASE_ID>
DB03938

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H19N3O6S/c1-6-5-24-12-9(11(19)17(12)10(6)14(22)23)16-8(18)4-2-3-7(15)13(20)21/h7,9,12H,2-5,15H2,1H3,(H,16,18)(H,20,21)(H,22,23)/t7-,9-,12-/m1/s1

> <INCHI_KEY>
NNQIJOYQWYKBOW-JWKOBGCHSA-N

> <FORMULA>
C14H19N3O6S

> <MOLECULAR_WEIGHT>
357.382

> <EXACT_MASS>
357.099456045

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
34.95396480893774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.34

> <JCHEM_LOGP>
-3.527508465139017

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.6296930437045556

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8366832659612575

> <JCHEM_PKA_STRONGEST_BASIC>
9.225032044108778

> <JCHEM_POLAR_SURFACE_AREA>
150.03

> <JCHEM_REFRACTIVITY>
84.50099999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-thiocitrulline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03938

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02469

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Deacetoxycephalosporin C

> <SYNONYMS>
DAOC; De(acetyloxy)cephalosporin C; Deacetoxycephalosporin C; Deacetoxycephalosporin-C

$$$$