Mrv1718009111815022D          

 25 24  0  0  0  0            999 V2000
    2.3710    1.7054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9513    2.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7716    2.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807    0.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6716    0.4655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6716   -0.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855   -0.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6171   -2.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359   -1.5896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0947    0.4800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0947   -0.3642    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3807   -1.5992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6171   -2.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9527   -0.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0451   -2.0044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9080   -1.5896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325    2.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325    2.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6171   -0.3545    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0451   -0.4414    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -3.3359   -0.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2387   -0.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9080   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1893   -0.3545    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  6  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 21  1  1  0  0  0
 10  4  2  0  0  0  0
 11  7  1  0  0  0  0
 12  7  2  0  0  0  0
 13  8  2  0  0  0  0
 14  6  2  0  0  0  0
 15  9  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 23  1  0  0  0  0
 21 19  1  0  0  0  0
 22 14  1  0  0  0  0
 23 25  1  0  0  0  0
 24 22  1  0  0  0  0
 25 24  1  0  0  0  0
  3  2  1  0  0  0  0
M  CHG  2  11  -1  20   1
M  END
> <DATABASE_ID>
DBSALT001295

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CC1(C)C[C@@H]1C(=O)N\C(=C/CCCCSC[C@H](N)C(O)=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H26N2O5S.Na/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);/q;+1/p-1/b12-6-;/t10-,11+;/m1./s1

> <INCHI_KEY>
QXPBTTUOVWMPJN-QBNHLFMHSA-M

> <FORMULA>
C16H25N2NaO5S

> <MOLECULAR_WEIGHT>
380.43

> <EXACT_MASS>
380.13818737

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
37.983996801296264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
-1.2655645198615506

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.188113909835283

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5284803772377016

> <JCHEM_PKA_STRONGEST_BASIC>
9.142241141228936

> <JCHEM_POLAR_SURFACE_AREA>
132.54999999999998

> <JCHEM_REFRACTIVITY>
103.68779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium (2Z)-7-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-2-{[(1S)-2,2-dimethylcyclopropyl]formamido}hept-2-enoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001295

> <NAME>
Cilastatin sodium

> <DRUG_DRUGBANK_ID>
DB01597

> <DRUG_NAME>
Cilastatin

> <CAS_NUMBER>
81129-83-1

> <UNII>
5428WXZ74M

$$$$