Mrv1652309112113052D          

 42 42  0  0  0  0            999 V2000
   -0.6724    1.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8283    2.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060    3.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4963    2.5038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    1.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3064    2.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5765    3.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5765    1.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7664    1.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567    2.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1968    1.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9267    0.7888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0069    1.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2769    2.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0871    2.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3571    3.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    4.0629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1672    3.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470    1.1006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3571    1.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6272    2.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8972    0.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    0.7888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2474    0.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9774   -0.6144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0576    0.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976   -0.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4078   -0.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9479   -0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7580   -0.6144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2981   -1.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1082   -1.0821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0281   -2.0176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3276    1.1006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1377    1.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6778    0.6329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4078    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2179    2.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039    3.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6619    4.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561    4.2072    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 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
 14 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  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
  3 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252941

> <DATABASE_NAME>
hmdb

> <SMILES>
NCC(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CCC(O)=O)C(=O)NC(CO)C(=O)N1CCCC1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H39N9O10/c24-9-16(34)29-12(3-1-7-27-23(25)26)19(38)28-10-17(35)30-13(5-6-18(36)37)20(39)31-14(11-33)21(40)32-8-2-4-15(32)22(41)42/h12-15,33H,1-11,24H2,(H,28,38)(H,29,34)(H,30,35)(H,31,39)(H,36,37)(H,41,42)(H4,25,26,27)

> <INCHI_KEY>
AGOOUZZBQZNYCU-UHFFFAOYSA-N

> <FORMULA>
C23H39N9O10

> <MOLECULAR_WEIGHT>
601.618

> <EXACT_MASS>
601.281988492

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
59.51210232704691

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[2-(2-{2-[2-(2-aminoacetamido)-5-[(diaminomethylidene)amino]pentanamido]acetamido}-4-carboxybutanamido)-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-3.61

> <JCHEM_LOGP>
-10.400393931576076

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.6493219179023053

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.031852540897523

> <JCHEM_PKA_STRONGEST_BASIC>
10.86036848878975

> <JCHEM_POLAR_SURFACE_AREA>
321.96000000000004

> <JCHEM_REFRACTIVITY>
141.1527

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[2-(2-{2-[2-(2-aminoacetamido)-5-[(diaminomethylidene)amino]pentanamido]acetamido}-4-carboxybutanamido)-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0252941

> <GENERIC_NAME>
Gly-arg-gly-glu-ser-pro

$$$$