
  Mrv0541 08131209222D          

 26 25  0  0  0  0            999 V2000
   -4.0954   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099   -1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5243   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349   -1.1270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099   -1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    0.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2388   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5243    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 13  8  1  0  0  0  0
  6 14  1  1  0  0  0
 15  3  1  4  0  0  0
 15 11  2  0  0  0  0
  7 16  1  1  0  0  0
 16  9  2  0  0  0  0
 17  8  2  0  0  0  0
  9 18  1  4  0  0  0
 19 10  2  0  0  0  0
 20 10  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  2  0  0  0  0
 23 12  1  0  0  0  0
 24  4  1  0  0  0  0
 24  5  1  0  0  0  0
  6 25  1  1  0  0  0
  7 26  1  1  0  0  0
M  END
> <DATABASE_ID>
M2MDB000883

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@](N)(CCC(O)=N[C@@]([H])(CSCC(Cl)=O)C(O)=NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18ClN3O7S/c13-8(17)5-24-4-7(11(21)15-3-10(19)20)16-9(18)2-1-6(14)12(22)23/h6-7H,1-5,14H2,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t6-,7-/m0/s1

> <INCHI_KEY>
QUWRSBQWJGCKIV-BQBZGAKWSA-N

> <FORMULA>
C12H18ClN3O7S

> <MOLECULAR_WEIGHT>
383.805

> <EXACT_MASS>
383.055398342

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
35.87229489972073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2-chloro-2-oxoethyl)sulfanyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid

> <ALOGPS_LOGP>
-2.05

> <JCHEM_LOGP>
-3.184619615753647

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.575438148244108

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.820554221503154

> <JCHEM_PKA_STRONGEST_BASIC>
9.53721942066391

> <JCHEM_POLAR_SURFACE_AREA>
182.87

> <JCHEM_REFRACTIVITY>
84.89999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
C12H18clN3O7S

> <JCHEM_VEBER_RULE>
0

$$$$
