Mrv0541 10211213032D          

 31 30  0  0  0  0            999 V2000
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    4.4270    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
    3.3809    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  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
   -1.6204    0.7145    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
   -1.6204    5.6645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0493    2.3645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3349    3.6020    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
   -2.3349    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    6.0770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    3.1895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    6.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    2.3645    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    5.2520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13 11  1  0  0  0  0
 14  5  1  0  0  0  0
 15 10  1  0  0  0  0
 16 13  1  0  0  0  0
 17 12  1  0  0  0  0
 18  6  1  0  0  0  0
 12 19  1  1  0  0  0
 20  7  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  4  0  0  0
 21 15  2  0  0  0  0
 22 10  1  4  0  0  0
 22 16  2  0  0  0  0
 13 23  1  1  0  0  0
 23 14  2  0  0  0  0
 14 24  1  4  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 17  2  0  0  0  0
 28 17  1  0  0  0  0
 29 11  1  0  0  0  0
 12 30  1  1  0  0  0
 13 31  1  1  0  0  0
M  END
> <DATABASE_ID>
M2MDB001002

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@](N)(CCC(O)=N[C@@]([H])(CS)C(O)=NCC(O)=NCCCNCCCCN)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H34N6O5S/c18-6-1-2-7-20-8-3-9-21-15(25)10-22-16(26)13(11-29)23-14(24)5-4-12(19)17(27)28/h12-13,20,29H,1-11,18-19H2,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/t12-,13-/m0/s1

> <INCHI_KEY>
NEDQLXHBVHSKNV-STQMWFEESA-N

> <FORMULA>
C17H34N6O5S

> <MOLECULAR_WEIGHT>
434.554

> <EXACT_MASS>
434.231138918

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
47.62059736600265

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-1-{[({3-[(4-aminobutyl)amino]propyl}-C-hydroxycarbonimidoyl)methyl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl]-C-hydroxycarbonimidoyl}butanoic acid

> <ALOGPS_LOGP>
-1.59

> <JCHEM_LOGP>
-8.294289190846696

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
5.2717537374969865

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8799418195914708

> <JCHEM_PKA_STRONGEST_BASIC>
10.885351930510488

> <JCHEM_POLAR_SURFACE_AREA>
199.13999999999996

> <JCHEM_REFRACTIVITY>
112.4485

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glutathionylspermidine

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB20155

> <GENERIC_NAME>
Glutathionylspermidine

$$$$