Mrv0541 05061304462D          

 18 17  0  0  0  0            999 V2000
   10.2356    3.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871    1.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    2.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0742    2.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6411    2.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0926    1.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2540    2.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4521    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2908    0.3993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8484    2.8018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8392    1.7722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7055    0.8569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1018    2.2298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2448    1.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8576    0.8569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4797    1.5433    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8669    1.8866    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  2  0  0  0  0
 11  7  1  0  0  0  0
 12  5  1  0  0  0  0
 13  8  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16  9  1  0  0  0  0
 17  2  1  0  0  0  0
 17  4  1  0  0  0  0
 18  3  1  0  0  0  0
 18  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023143

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C(O)=N\C(CSCSCC(N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N2O5S2/c1-5(12)11-7(9(15)16)3-18-4-17-2-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)

> <INCHI_KEY>
KXLLUVVNYPFZTI-UHFFFAOYSA-N

> <FORMULA>
C9H16N2O5S2

> <MOLECULAR_WEIGHT>
296.364

> <EXACT_MASS>
296.050063012

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
29.964357476001652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-{[({2-carboxy-2-[(Z)-(1-hydroxyethylidene)amino]ethyl}sulfanyl)methyl]sulfanyl}propanoic acid

> <ALOGPS_LOGP>
-2.28

> <JCHEM_LOGP>
-2.6166318927925407

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.863296727827079

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.804273778291786

> <JCHEM_PKA_STRONGEST_BASIC>
9.470222961763824

> <JCHEM_POLAR_SURFACE_AREA>
133.21

> <JCHEM_REFRACTIVITY>
68.9388

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-{[({2-carboxy-2-[(Z)-(1-hydroxyethylidene)amino]ethyl}sulfanyl)methyl]sulfanyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-Acetyldjenkolic acid

$$$$