Mrv1652305231919522D          

 37 37  0  0  0  0            999 V2000
   24.4335  -12.3877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4335  -19.8129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8625  -12.3877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5784  -14.8628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4349  -21.0504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7190  -18.5754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8639  -16.1003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1494  -19.8129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2914  -16.5128    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   24.4335  -14.0378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8625  -18.9879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.1494  -14.0378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.0060  -20.2254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5770  -16.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5770  -15.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8625  -16.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2914  -17.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8625  -14.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0060  -15.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0060  -17.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8625  -17.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0060  -16.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2914  -14.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7205  -14.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0060  -18.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8625  -14.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1481  -17.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4349  -15.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7205  -18.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1481  -13.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1481  -18.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1494  -14.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7205  -19.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1481  -12.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4335  -18.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8639  -15.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4349  -20.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3 34  2  0  0  0  0
  4 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6 35  2  0  0  0  0
  7 36  2  0  0  0  0
  8 37  2  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 22  2  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 23  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  1  0  0  0  0
 18 26  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
M  CHG  1   9   1
M  END
> <DATABASE_ID>
BMDB0000739

> <DATABASE_NAME>
bmdb

> <SMILES>
NC(CCCC[N+]1=CC(CCC(N)C(O)=O)=CC(CCC(N)C(O)=O)=C1CCCC(N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H39N5O8/c25-16(21(30)31)4-1-2-11-29-13-14(7-9-18(27)23(34)35)12-15(8-10-19(28)24(36)37)20(29)6-3-5-17(26)22(32)33/h12-13,16-19H,1-11,25-28H2,(H3-,30,31,32,33,34,35,36,37)/p+1

> <INCHI_KEY>
RGXCTRIQQODGIZ-UHFFFAOYSA-O

> <FORMULA>
C24H40N5O8

> <MOLECULAR_WEIGHT>
526.6031

> <EXACT_MASS>
526.287688281

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
56.2969925513206

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-bis(3-amino-3-carboxypropyl)-2-(4-amino-4-carboxybutyl)-1-(5-amino-5-carboxypentyl)pyridin-1-ium

> <ALOGPS_LOGP>
-4.61

> <JCHEM_LOGP>
-13.823956962703773

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
1.4817920282861223

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0397294744455632

> <JCHEM_PKA_STRONGEST_BASIC>
10.123567041622112

> <JCHEM_POLAR_SURFACE_AREA>
257.16

> <JCHEM_REFRACTIVITY>
133.3518

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isodesmosine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000739

> <GENERIC_NAME>
Isodesmosine

> <SYNONYMS>
2-(4-amino-4-carboxybutyl)-1-(5-amino-5-carboxypentyl)-3,5-bis(3-amino-3-carboxypropyl)-Pyridinium; Iso-desmosin; Isodesmosine

$$$$