Mrv0541 02231215352D          

 24 24  0  0  1  0            999 V2000
    5.8263   -6.1809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4138   -6.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   -6.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -5.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -4.9434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -4.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -3.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9710   -3.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2566   -4.1184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1118   -4.9434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -2.8809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9710   -2.8809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552   -3.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2566   -4.9434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -4.1184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6855   -4.1184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -6.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8276   -4.1184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5421   -3.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697   -4.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1131   -3.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842   -3.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3986   -4.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  1  4  1  1  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 20  1  0  0  0  0
 10  4  2  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
 13  6  2  0  0  0  0
  9 14  1  1  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  2  1  0  0  0  0
 18  2  1  0  0  0  0
 19 22  1  0  0  0  0
 20 19  1  0  0  0  0
 21 13  1  0  0  0  0
 22 24  1  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01597

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CSCCCC\C=C(/NC(=O)[C@H]1CC1(C)C)C(=O)O)C(=O)O

> <INCHI_IDENTIFIER>
InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1

> <INCHI_KEY>
InChIKey=DHSUYTOATWAVLW-WFVMDLQDSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.28482513768682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
358.156242642

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H26N2O5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-7-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-2-{[(1S)-2,2-dimethylcyclopropyl]formamido}hept-2-enoic acid

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
-1.2590919226410249

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MASS>
358.453

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.376665286734443

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.531970616604837

> <JCHEM_PKA_STRONGEST_BASIC>
9.142243765363126

> <JCHEM_POLAR_SURFACE_AREA>
129.72

> <JCHEM_REFRACTIVITY>
92.85069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cilastatin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01597

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cilastatin

$$$$