Mrv1909 11221914402D          

 31 32  0  0  0  0            999 V2000
   -0.9359   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3509    4.9501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6364    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7939   -4.9501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2215   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930    4.9501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    5.7751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649   -4.9501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2215    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2215    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2215   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9359   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930    5.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6364    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074    6.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0794   -5.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0794   -6.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  2 28  1  0  0  0  0
  3 19  2  0  0  0  0
  4 20  2  0  0  0  0
  5 26  1  0  0  0  0
  6 26  2  0  0  0  0
  7 30  2  0  0  0  0
  8 14  1  0  0  0  0
  8 20  1  0  0  0  0
  9 19  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  2  0  0  0  0
 10 25  1  0  0  0  0
 11 24  2  0  0  0  0
 11 27  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02620

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)NCCSSCCNC(=O)C1CCC(CC1)NC(=O)C1=NC=CN=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H27N5O5S2/c1-12(25)20-8-10-30-31-11-9-23-17(26)13-2-4-14(5-3-13)24-18(27)15-16(19(28)29)22-7-6-21-15/h6-7,13-14H,2-5,8-11H2,1H3,(H,20,25)(H,23,26)(H,24,27)(H,28,29)

> <INCHI_KEY>
OMSKFAYIWROESZ-UHFFFAOYSA-N

> <FORMULA>
C19H27N5O5S2

> <MOLECULAR_WEIGHT>
469.58

> <EXACT_MASS>
469.145361337

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
48.705494376029264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[4-({2-[(2-acetamidoethyl)disulfanyl]ethyl}carbamoyl)cyclohexyl]carbamoyl}pyrazine-2-carboxylic acid

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
-0.8282085059999996

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.910626274407289

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.601909272674452

> <JCHEM_PKA_STRONGEST_BASIC>
0.1423606449312306

> <JCHEM_POLAR_SURFACE_AREA>
150.38

> <JCHEM_REFRACTIVITY>
118.94149999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[4-({2-[(2-acetamidoethyl)disulfanyl]ethyl}carbamoyl)cyclohexyl]carbamoyl}pyrazine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02620

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00344

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(4-{2-[2-(2-bromo-acetylamino)-ethyldisulfanyl]-ethylcarbamoyl}-cyclohexylcarbamoyl)-pyrazine-2-carboxylic acid

$$$$