Mrv1652310211602192D          

 26 26  0  0  1  0            999 V2000
    7.0636   -7.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0636   -6.2328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3491   -5.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6346   -6.2328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3491   -4.9953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7781   -5.8203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925   -6.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925   -7.0578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2070   -5.8203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2070   -4.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9215   -4.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9215   -3.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2070   -3.3453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6359   -3.3453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9215   -6.2328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6359   -5.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6359   -4.9953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3504   -6.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0649   -5.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7794   -6.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4938   -5.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2083   -6.2328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9620   -5.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5140   -6.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1015   -7.2248    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2945   -7.0533    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 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
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12795

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CCCC[C@@H]1CCSS1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H26N2O6S2/c1-10(16(23)24)17-15(22)12(6-7-14(20)21)18-13(19)5-3-2-4-11-8-9-25-26-11/h10-12H,2-9H2,1H3,(H,17,22)(H,18,19)(H,20,21)(H,23,24)/t10-,11+,12-/m0/s1

> <INCHI_KEY>
MQXRTCVZPIHBLD-TUAOUCFPSA-N

> <FORMULA>
C16H26N2O6S2

> <MOLECULAR_WEIGHT>
406.51

> <EXACT_MASS>
406.123228913

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
41.75267344217181

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S)-4-{[(1S)-1-carboxyethyl]carbamoyl}-4-{5-[(3R)-1,2-dithiolan-3-yl]pentanamido}butanoic acid

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
0.687590707999999

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.338749726687411

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.498137933595597

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3121114455181413

> <JCHEM_POLAR_SURFACE_AREA>
132.8

> <JCHEM_REFRACTIVITY>
99.75659999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-{[(1S)-1-carboxyethyl]carbamoyl}-4-{5-[(3R)-1,2-dithiolan-3-yl]pentanamido}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12795

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
CMX-2043

$$$$