
  Mrv0541 08131209322D          

 27 26  0  0  0  0            999 V2000
    1.2375    0.7145    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
   -3.7638    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7638    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -0.1105    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
   -3.0493    2.3645    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -0.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    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
   -3.0493    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    2.3645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    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  5  1  0  0  0  0
  8  3  2  0  0  0  0
  9  2  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 13  3  1  0  0  0  0
 14  8  1  0  0  0  0
  6 15  1  1  0  0  0
 16  4  1  4  0  0  0
 16 11  2  0  0  0  0
  7 17  1  1  0  0  0
 17  9  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  5  1  0  0  0  0
 24  8  1  0  0  0  0
 25  3  1  0  0  0  0
  6 26  1  1  0  0  0
  7 27  1  1  0  0  0
M  END
> <DATABASE_ID>
M2MDB001032

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H]\C(Cl)=C(/Cl)SC[C@]([H])(N=C(O)CC[C@]([H])(N)C(O)=O)C(O)=NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H17Cl2N3O6S/c13-3-8(14)24-5-7(11(21)16-4-10(19)20)17-9(18)2-1-6(15)12(22)23/h3,6-7H,1-2,4-5,15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)/b8-3-/t6-,7-/m0/s1

> <INCHI_KEY>
IXARYIJEQUJTIZ-KWRIXSAHSA-N

> <FORMULA>
C12H17Cl2N3O6S

> <MOLECULAR_WEIGHT>
402.251

> <EXACT_MASS>
401.021511395

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
36.859028509811395

> <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-{[(E)-1,2-dichloroethenyl]sulfanyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acid

> <ALOGPS_LOGP>
-1.57

> <JCHEM_LOGP>
-1.1681539618478154

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.6758220148628062

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7925382523076219

> <JCHEM_PKA_STRONGEST_BASIC>
9.53691577021898

> <JCHEM_POLAR_SURFACE_AREA>
165.79999999999998

> <JCHEM_REFRACTIVITY>
97.55309999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
DCVG

> <JCHEM_VEBER_RULE>
0

$$$$
