Mrv1652303102016472D          

 25 24  0  0  0  0            999 V2000
 9997.2775 9998.6733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.2775 9997.8485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9996 9997.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.7130 9997.8609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9996 9996.6249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.7130 9996.2113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.4266 9996.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.1503 9996.2237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.8617 9996.6371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.5854 9996.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.2989 9996.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.8617 9997.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.1503 9995.3987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.4266 9997.4499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2858 9996.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.5630 9999.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.8485 9998.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1338 9999.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.4193 9998.6733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9993.7048 9999.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.7048 9999.9105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9992.9904 9998.6733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9914 9999.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.7068 9998.6733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9914 9999.9105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1 16  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  6  0  0  0
  9 10  1  0  0  0  0
  9 12  1  1  0  0  0
 10 11  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0095982

> <DATABASE_NAME>
bmdb

> <SMILES>
CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H30N6O4/c1-4-8(2)11(16)13(23)20-9(3)12(22)21-10(14(24)25)6-5-7-19-15(17)18/h8-11H,4-7,16H2,1-3H3,(H,20,23)(H,21,22)(H,24,25)(H4,17,18,19)/t8-,9-,10-,11-/m0/s1

> <INCHI_KEY>
JXUGDUWBMKIJDC-NAKRPEOUSA-N

> <FORMULA>
C15H30N6O4

> <MOLECULAR_WEIGHT>
358.443

> <EXACT_MASS>
358.23285347

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
37.6830509676094

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]propanamido]-5-carbamimidamidopentanoic acid

> <ALOGPS_LOGP>
-2.85

> <JCHEM_LOGP>
-2.886127069280821

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.688725589929973

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.395297937611308

> <JCHEM_PKA_STRONGEST_BASIC>
11.98491421211146

> <JCHEM_POLAR_SURFACE_AREA>
183.42

> <JCHEM_REFRACTIVITY>
102.11449999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]propanamido]-5-carbamimidamidopentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0095982

> <GENERIC_NAME>
Kinetensin 1-3

$$$$