Mrv0541 02231220282D          

 32 32  0  0  1  0            999 V2000
   17.2001   -6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1091   -5.3889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7329   -3.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7769   -2.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3425   -6.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6280   -4.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4857   -4.8121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5508   -4.0301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7712   -6.8745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9135   -6.0496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2475   -6.4087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3425   -8.5243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8060   -7.7676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2036   -7.4705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1531   -4.3272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8983   -3.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0733   -3.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8182   -4.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4857   -5.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9376   -4.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7712   -6.0496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0568   -5.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3354   -4.2850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5069   -5.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3425   -6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2915   -5.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9485   -3.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0568   -7.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6280   -5.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4629   -6.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0568   -8.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4190   -7.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 20  2  0  0  0  0
  3 27  1  0  0  0  0
  4 27  2  0  0  0  0
  5 28  2  0  0  0  0
  6 29  2  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
 23  8  1  6  0  0  0
 21  9  1  1  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 32  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0005771

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H32N8O6/c19-9-14(28)24-10(5-6-13(20)27)16(30)26-8-2-4-12(26)15(29)25-11(17(31)32)3-1-7-23-18(21)22/h10-12H,1-9,19H2,(H2,20,27)(H,24,28)(H,25,29)(H,31,32)(H4,21,22,23)/t10-,11-,12-/m0/s1

> <INCHI_KEY>
UEJYSALTSUZXFV-SRVKXCTJSA-N

> <FORMULA>
C18H32N8O6

> <MOLECULAR_WEIGHT>
456.4967

> <EXACT_MASS>
456.244480796

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
45.40522738792883

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2S)-1-[(2S)-2-(2-aminoacetamido)-4-carbamoylbutanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanoic acid

> <ALOGPS_LOGP>
-3.57

> <JCHEM_LOGP>
-6.208377271415388

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.48858819830226

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.446154078879139

> <JCHEM_PKA_STRONGEST_BASIC>
11.856839133212114

> <JCHEM_POLAR_SURFACE_AREA>
246.82

> <JCHEM_REFRACTIVITY>
121.62309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2S)-1-[(2S)-2-(2-aminoacetamido)-4-carbamoylbutanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0005771

> <GENERIC_NAME>
Rigin

> <SYNONYMS>
GLY-GLN-pro-arg; GLYCYL-l-glutaminyl-l-prolyl-l-arginine

$$$$