Mrv0541 02231220332D          

 35 36  0  0  1  0            999 V2000
   16.5412  -10.8566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2091   -8.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1182   -7.7329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6322  -11.5171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2616   -5.6704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9760   -6.9079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1652   -9.4554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9177  -10.2796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9829   -9.4975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5471   -7.7329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2032  -12.3421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1182   -4.4329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4037   -3.1954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6892   -4.4329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8326   -8.9704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5852   -9.7946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5001   -9.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3302   -9.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2451  -10.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4201  -10.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5052   -9.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2502   -9.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3697  -10.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3806   -9.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8326   -8.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7675   -9.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9177  -11.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2032  -11.5171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5471   -6.9079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.8326   -6.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4888  -11.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8326   -5.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2616   -6.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1182   -5.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4037   -4.0204    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 25  2  0  0  0  0
  4 27  2  0  0  0  0
  5 33  1  0  0  0  0
  6 33  2  0  0  0  0
  7 15  1  0  0  0  0
  7 20  1  0  0  0  0
  7 24  1  0  0  0  0
  8 16  1  0  0  0  0
  8 22  1  0  0  0  0
  8 27  1  0  0  0  0
  9 23  1  0  0  0  0
  9 26  1  0  0  0  0
 10 25  1  0  0  0  0
 29 10  1  1  0  0  0
 28 11  1  1  0  0  0
 12 34  1  0  0  0  0
 12 35  2  0  0  0  0
 13 35  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  6  0  0  0
 16 18  1  0  0  0  0
 16 23  1  1  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 24 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 29 33  1  0  0  0  0
 30 32  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006117

> <DATABASE_NAME>
bmdb

> <SMILES>
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/C21H36N8O6/c1-12(22)19(33)29-10-4-6-14(29)17(31)26-11-16(30)28-9-3-7-15(28)18(32)27-13(20(34)35)5-2-8-25-21(23)24/h12-15H,2-11,22H2,1H3,(H,26,31)(H,27,32)(H,34,35)(H4,23,24,25)/t12-,13-,14-,15-/m0/s1

> <INCHI_KEY>
ITZMJCSORYKOSI-AJNGGQMLSA-N

> <FORMULA>
C21H36N8O6

> <MOLECULAR_WEIGHT>
496.5605

> <EXACT_MASS>
496.275780924

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
50.747712283220366

> <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-aminopropanoyl]pyrrolidin-2-yl]formamido}acetyl)pyrrolidin-2-yl]formamido}-5-[(diaminomethylidene)amino]pentanoic acid

> <ALOGPS_LOGP>
-3.04

> <JCHEM_LOGP>
-5.386063037822296

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.549114588450362

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4860934489447097

> <JCHEM_PKA_STRONGEST_BASIC>
11.245883521739705

> <JCHEM_POLAR_SURFACE_AREA>
226.54000000000002

> <JCHEM_REFRACTIVITY>
123.70419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
enterostatin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006117

> <GENERIC_NAME>
APGPR Enterostatin

> <SYNONYMS>
APGPR; H-Ala-Pro-Gly-Pro-Arg-OH; L-alanyl-L-prolylglycyl-L-prolyl-L-Arginine; N2-[1-[N-(1-L-alanyl-L-prolyl)glycyl]-L-prolyl] L-Arginine

$$$$