Mrv1909 12271913442D          

 29 28  0  0  0  0            999 V2000
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   -6.7867    0.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0737   -0.3972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3576    0.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6447   -0.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9288    0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158   -0.4074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998    0.0025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7869   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709   -0.0025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580   -0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580   -0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710   -0.4227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -0.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999   -0.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2157   -0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288   -0.4329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6446   -0.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3576   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0736   -0.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7867   -0.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5025   -0.0332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7837    0.8428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0766   -1.2221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9258    0.8326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4969    0.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7810    1.2374    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7899   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3608    0.8173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  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  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23  2  2  0  0  0  0
  3 24  1  6  0  0  0
 25  6  2  0  0  0  0
  8 26  1  1  0  0  0
 27 26  1  0  0  0  0
 28  9  2  0  0  0  0
 29 12  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03295

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)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_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.0522417754694557

> <JCHEM_AVERAGE_POLARIZABILITY>
47.62059736600416

> <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

> <JCHEM_LOGP>
-8.34680231701661

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
3.6557669101935533

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8714963699842757

> <JCHEM_PKA_STRONGEST_BASIC>
10.885149910465575

> <JCHEM_POLAR_SURFACE_AREA>
199.13999999999996

> <JCHEM_REFRACTIVITY>
112.4485

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl]cyclopentanecarboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03295

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03120

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Glutathionylspermidine

> <SYNONYMS>
N'-Glutathionylspermidine disulfide; N1-(gamma-L-Glutamyl-L-cysteinyl-glycyl)-spermidine

$$$$