Mrv0541 02231219492D          

 27 28  0  0  1  0            999 V2000
   12.9981   -8.8601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2835  -10.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6558  -16.3661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4182  -17.0807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1416  -13.3977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9432  -14.2227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6366  -13.5588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6366  -14.8867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4270   -9.6851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8308  -14.9372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4270  -12.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4270  -11.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1416  -12.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7126  -10.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7126  -10.0975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8560  -13.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1808  -14.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5932  -15.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3556  -14.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8560  -14.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4270  -13.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4182  -15.6517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1182  -14.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1416  -15.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4270  -14.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9981   -9.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8308  -16.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 26  2  0  0  0  0
  3 27  1  0  0  0  0
  4 27  2  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  5 21  1  0  0  0  0
  6 19  1  0  0  0  0
  6 23  1  0  0  0  0
  7 16  2  0  0  0  0
  7 23  1  0  0  0  0
  8 20  1  0  0  0  0
  8 23  2  0  0  0  0
 15  9  1  1  0  0  0
 22 10  1  6  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 26  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 27  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB023252

> <DATABASE_NAME>
foodb

> <SMILES>
N[C@@H](CCCCN1C=CC=C2N=C(NCCC[C@H](N)C(O)=O)N=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H26N6O4/c18-11(15(24)25)5-1-2-9-23-10-4-7-13-14(23)22-17(21-13)20-8-3-6-12(19)16(26)27/h4,7,10-12H,1-3,5-6,8-9,18-19H2,(H,20,21)(H,24,25)(H,26,27)/t11-,12-/m0/s1

> <INCHI_KEY>
AYEKKSTZQYEZPU-RYUDHWBXSA-N

> <FORMULA>
C17H26N6O4

> <MOLECULAR_WEIGHT>
378.4261

> <EXACT_MASS>
378.20155335

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
40.55146947400722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-6-(2-{[(4S)-4-amino-4-carboxybutyl]amino}-4H-imidazo[4,5-b]pyridin-4-yl)hexanoic acid

> <ALOGPS_LOGP>
-3.73

> <JCHEM_LOGP>
-3.862982379189857

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.1377154133781193

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5142640987546563

> <JCHEM_PKA_STRONGEST_BASIC>
9.82684597524779

> <JCHEM_POLAR_SURFACE_AREA>
169.38000000000002

> <JCHEM_REFRACTIVITY>
99.6063

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentosidine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023252

> <GENERIC_NAME>
Pentosidine

$$$$