Mrv1652307171819492D          

 36 35  0  0  0  0            999 V2000
   -8.0802    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -2.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -2.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6513    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3658    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6513    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9368    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9368    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -1.4586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    2.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224    1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    2.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6513    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 13  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13 11  1  0  0  0  0
 14  4  1  0  0  0  0
 14  5  1  0  0  0  0
 14 12  1  0  0  0  0
 15  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16 11  1  0  0  0  0
 17  9  1  0  0  0  0
 18 12  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 25 16  1  0  0  0  0
 26 24  2  0  0  0  0
 27 24  1  0  0  0  0
 28 10  1  0  0  0  0
 28 24  1  0  0  0  0
 29 17  1  4  0  0  0
 29 20  2  0  0  0  0
 30 18  1  4  0  0  0
 30 21  2  0  0  0  0
 31 19  1  4  0  0  0
 31 22  2  0  0  0  0
 32 20  1  0  0  0  0
 33 21  1  0  0  0  0
 34 22  1  0  0  0  0
 35 23  2  0  0  0  0
 36 23  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0062563

> <DATABASE_NAME>
bmdb

> <SMILES>
CCC(C)C(N=C(O)C(CC(C)C)N=C(O)C(CCCNC(N)=N)N=C(O)C(N)CC(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H47N7O5/c1-7-15(6)19(23(35)36)31-22(34)18(12-14(4)5)30-21(33)17(9-8-10-28-24(26)27)29-20(32)16(25)11-13(2)3/h13-19H,7-12,25H2,1-6H3,(H,29,32)(H,30,33)(H,31,34)(H,35,36)(H4,26,27,28)

> <INCHI_KEY>
UEEBGIUHABTYMD-UHFFFAOYSA-N

> <FORMULA>
C24H47N7O5

> <MOLECULAR_WEIGHT>
513.684

> <EXACT_MASS>
513.363867641

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
57.54261702076031

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-({2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]-5-carbamimidamido-1-hydroxypentylidene}amino)-1-hydroxy-4-methylpentylidene]amino}-3-methylpentanoic acid

> <ALOGPS_LOGP>
-0.98

> <JCHEM_LOGP>
-1.0447383937343455

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.715772208278159

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.215750103727063

> <JCHEM_PKA_STRONGEST_BASIC>
11.942977795750933

> <JCHEM_POLAR_SURFACE_AREA>
222.98999999999995

> <JCHEM_REFRACTIVITY>
148.32420000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-({2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]-5-carbamimidamido-1-hydroxypentylidene}amino)-1-hydroxy-4-methylpentylidene]amino}-3-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0062563

> <GENERIC_NAME>
Leu-Arg-Leu-Ile

$$$$