Mrv1652304032019062D          

 39 38  0  0  0  0            999 V2000
   -5.5879    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9382    2.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7483   -1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2672   -1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9382   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8073   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2884   -2.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8580    1.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2377   -3.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1280    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3981    0.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3981   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6175   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5078   -2.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4276   -3.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1280   -0.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5879   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9677   -1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6386   -3.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2082    0.8446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.8972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3686   -3.8327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4487   -2.8972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332   -0.0908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632   -1.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0985   -2.4295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0830   -0.5586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6681   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1575   -2.1177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3179   -2.4295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1575   -4.3004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3179   -0.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0479   -1.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2377   -1.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6976   -0.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474   -0.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15 10  1  0  0  0  0
 16 10  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19 15  1  0  0  0  0
 20 14  1  0  0  0  0
 23 12  1  0  0  0  0
 24 16  2  0  0  0  0
 25 21  2  0  0  0  0
 26 21  1  0  0  0  0
 27 22  2  0  0  0  0
 28 22  1  0  0  0  0
 29  7  1  0  0  0  0
 29 21  1  0  0  0  0
 30  8  1  0  0  0  0
 30 22  1  0  0  0  0
 31 13  1  4  0  0  0
 31 17  2  0  0  0  0
 32 14  1  4  0  0  0
 32 19  2  0  0  0  0
 33 15  1  4  0  0  0
 33 18  2  0  0  0  0
 34 16  1  0  0  0  0
 35 17  1  0  0  0  0
 36 18  1  0  0  0  0
 37 19  1  0  0  0  0
 38 20  2  0  0  0  0
 39 20  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB098389

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H43N11O6/c1-11(2)9-12(23)17(35)31-13(5-3-7-29-21(25)26)18(36)33-15(10-16(24)34)19(37)32-14(20(38)39)6-4-8-30-22(27)28/h11-15H,3-10,23H2,1-2H3,(H2,24,34)(H,31,35)(H,32,37)(H,33,36)(H,38,39)(H4,25,26,29)(H4,27,28,30)

> <INCHI_KEY>
PFUDAVBUJIYNMF-UHFFFAOYSA-N

> <FORMULA>
C22H43N11O6

> <MOLECULAR_WEIGHT>
557.657

> <EXACT_MASS>
557.339778149

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
58.65978610862528

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <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-3-(C-hydroxycarbonimidoyl)propylidene]amino}-5-carbamimidamidopentanoic acid

> <ALOGPS_LOGP>
-2.26

> <JCHEM_LOGP>
-6.810700087717461

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
3.4581305931987254

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9223816675675436

> <JCHEM_PKA_STRONGEST_BASIC>
12.315940803149736

> <JCHEM_POLAR_SURFACE_AREA>
328.9700000000001

> <JCHEM_REFRACTIVITY>
173.27400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB098389

> <GENERIC_NAME>
Leu-Arg-Asn-Arg

$$$$