CEP
  Mrv0541 02231216572D          

 28 29  0  0  0  0            999 V2000
   -2.3826   -0.8291    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7951   -0.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3826    0.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7951    1.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6201    1.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0326    2.0288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0326    0.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8576    0.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5576    0.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1451    1.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3201    1.3143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5576    2.0288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1451   -0.1146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5576   -0.8291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1451   -1.5436    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5576   -2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3826   -2.2581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3201   -1.5436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0924   -2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3201   -2.9725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9174   -2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299   -1.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9944   -0.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075   -0.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -0.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1504   -1.4573    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6590   -1.4042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938   -1.7433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 27  1  6  0  0  0
 15 16  1  0  0  0  0
 15 18  1  1  0  0  0
 15 28  1  1  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03450

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](NC(=O)CC1=CC=CS1)(C=O)[C@]1([H])NC(C(O)=O)=C(CC(=O)OC)CS1

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N2O6S2/c1-24-13(21)5-9-8-26-15(18-14(9)16(22)23)11(7-19)17-12(20)6-10-3-2-4-25-10/h2-4,7,11,15,18H,5-6,8H2,1H3,(H,17,20)(H,22,23)/t11-,15-/m1/s1

> <INCHI_KEY>
UUWFGEKEQSCSMB-IAQYHMDHSA-N

> <FORMULA>
C16H18N2O6S2

> <MOLECULAR_WEIGHT>
398.454

> <EXACT_MASS>
398.060627698

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9883669161322715

> <JCHEM_AVERAGE_POLARIZABILITY>
38.43852343904542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-5-(2-methoxy-2-oxoethyl)-2-[(1R)-2-oxo-1-[2-(thiophen-2-yl)acetamido]ethyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
0.13423536733333333

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.124831858668491

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.071059962862519

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5285984745640913

> <JCHEM_POLAR_SURFACE_AREA>
121.80000000000001

> <JCHEM_REFRACTIVITY>
96.0557

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03450

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00891

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cephalothin Group

$$$$