Mrv1652309112104002D          

 31 30  0  0  0  0            999 V2000
    5.9961    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    6.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    4.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    3.4618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    5.5243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 23 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248574

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(NC(=O)C(CC(O)=O)NC(=O)CNC(=O)C(N)CCCN=C(N)N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H31N7O7/c1-8(2)13(16(30)31)24-15(29)10(6-12(26)27)23-11(25)7-22-14(28)9(18)4-3-5-21-17(19)20/h8-10,13H,3-7,18H2,1-2H3,(H,22,28)(H,23,25)(H,24,29)(H,26,27)(H,30,31)(H4,19,20,21)

> <INCHI_KEY>
MDNRBNZIOBQHHK-UHFFFAOYSA-N

> <FORMULA>
C17H31N7O7

> <MOLECULAR_WEIGHT>
445.477

> <EXACT_MASS>
445.228496366

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
44.31259680424871

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-(2-{2-amino-5-[(diaminomethylidene)amino]pentanamido}acetamido)-3-carboxypropanamido]-3-methylbutanoic acid

> <ALOGPS_LOGP>
-3.24

> <JCHEM_LOGP>
-7.3835480591893345

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.8149205127257866

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0953463138651647

> <JCHEM_PKA_STRONGEST_BASIC>
11.309865841312906

> <JCHEM_POLAR_SURFACE_AREA>
252.32000000000002

> <JCHEM_REFRACTIVITY>
106.05959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(2-{2-amino-5-[(diaminomethylidene)amino]pentanamido}acetamido)-3-carboxypropanamido]-3-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0248574

> <GENERIC_NAME>
Arginyl-glycyl-aspartyl-valine

$$$$