Mrv0541 02231219462D          

 37 38  0  0  1  0            999 V2000
   14.0091  -16.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0999  -17.4733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6768  -14.3496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5859  -13.6891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7293  -11.6266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4438  -12.8641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3855  -16.2358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6329  -15.4116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4506  -15.4537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0149  -13.6891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6710  -18.2983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5859  -10.3891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8714   -9.1516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1570  -10.3891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0529  -15.7508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7980  -14.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3004  -14.9266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9730  -14.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7181  -15.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9678  -15.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7129  -16.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8879  -16.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8376  -16.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3855  -17.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6710  -17.4733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8483  -15.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3004  -14.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2353  -15.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9565  -17.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0149  -12.8641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2420  -17.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9565  -16.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3004  -12.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3004  -11.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7293  -12.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5859  -11.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8714   -9.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  2 24  2  0  0  0  0
  3 26  2  0  0  0  0
  4 27  2  0  0  0  0
  5 35  1  0  0  0  0
  6 35  2  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  7 24  1  0  0  0  0
  8 17  1  0  0  0  0
  8 22  1  0  0  0  0
  8 26  1  0  0  0  0
  9 23  1  0  0  0  0
  9 28  1  0  0  0  0
 10 27  1  0  0  0  0
 30 10  1  1  0  0  0
 25 11  1  1  0  0  0
 12 36  1  0  0  0  0
 12 37  2  0  0  0  0
 13 37  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  1  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 27  1  6  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 29  1  0  0  0  0
 26 28  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 35  1  0  0  0  0
 33 34  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0003577

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H40N8O6/c1-13(2)18(24)21(35)31-11-5-7-15(31)19(33)28-12-17(32)30-10-4-8-16(30)20(34)29-14(22(36)37)6-3-9-27-23(25)26/h13-16,18H,3-12,24H2,1-2H3,(H,28,33)(H,29,34)(H,36,37)(H4,25,26,27)/t14-,15-,16-,18-/m0/s1

> <INCHI_KEY>
QVZKZDOWTVQTPL-OVWQWFNUSA-N

> <FORMULA>
C23H40N8O6

> <MOLECULAR_WEIGHT>
524.6137

> <EXACT_MASS>
524.307081052

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
54.60478521126085

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2S)-1-(2-{[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]formamido}acetyl)pyrrolidin-2-yl]formamido}-5-[(diaminomethylidene)amino]pentanoic acid

> <ALOGPS_LOGP>
-2.71

> <JCHEM_LOGP>
-4.5001227022771575

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.609385834076523

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.486096228779843

> <JCHEM_PKA_STRONGEST_BASIC>
11.249049708172011

> <JCHEM_POLAR_SURFACE_AREA>
226.54000000000002

> <JCHEM_REFRACTIVITY>
132.69979999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2S)-1-(2-{[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]formamido}acetyl)pyrrolidin-2-yl]formamido}-5-[(diaminomethylidene)amino]pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0003577

> <GENERIC_NAME>
VPGPR Enterostatin

> <SYNONYMS>
2-[1-[N-(1-L-valyl-L-prolyl)glycyl]-L-prolyl]-L-Arginine; L-valyl-L-prolylglycyl-L-prolyl-L-Arginine

$$$$