Mrv1652304032019052D          

 39 38  0  0  0  0            999 V2000
   -3.1575   -4.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8580   -3.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6681   -2.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7483   -6.3272    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
   -7.2082   -5.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3179   -2.4295    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
   -7.2082   -3.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5584   -6.1713    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
   -3.6976   -4.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3981   -5.8595    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
   -2.6175   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5078   -4.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8580   -5.2359    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
   -4.7778   -3.9886    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
   -9.9087   -6.6391    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
   -8.0183   -3.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1280   -6.6391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4487   -7.2627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1787   -5.8595    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   -6.7950    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
   -4.2377   -3.3649    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
   -5.0479   -5.3918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4276   -5.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1280   -4.4563    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
   -5.5879   -3.8327    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
  3  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  1  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 16  1  0  0  0  0
 20 15  1  0  0  0  0
 23  9  1  0  0  0  0
 24 13  1  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 10  1  0  0  0  0
 29 21  1  0  0  0  0
 30 11  1  0  0  0  0
 30 22  1  0  0  0  0
 31 14  1  4  0  0  0
 31 19  2  0  0  0  0
 32 15  1  4  0  0  0
 32 18  2  0  0  0  0
 33 16  1  4  0  0  0
 33 17  2  0  0  0  0
 34 12  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>
BMDB0062551

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H45N11O6/c1-12(34)16(33-17(35)13(24)6-4-10-29-21(25)26)19(37)31-14(7-2-3-9-23)18(36)32-15(20(38)39)8-5-11-30-22(27)28/h12-16,34H,2-11,23-24H2,1H3,(H,31,37)(H,32,36)(H,33,35)(H,38,39)(H4,25,26,29)(H4,27,28,30)

> <INCHI_KEY>
UPLCTTWJNCYYAW-UHFFFAOYSA-N

> <FORMULA>
C22H45N11O6

> <MOLECULAR_WEIGHT>
559.673

> <EXACT_MASS>
559.355428213

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
59.88621818866509

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[6-amino-2-({2-[(2-amino-5-carbamimidamido-1-hydroxypentylidene)amino]-1,3-dihydroxybutylidene}amino)-1-hydroxyhexylidene]amino}-5-carbamimidamidopentanoic acid

> <ALOGPS_LOGP>
-2.77

> <JCHEM_LOGP>
-10.122758028008327

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
3.424385683202345

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.915452376575989

> <JCHEM_PKA_STRONGEST_BASIC>
12.35282065216586

> <JCHEM_POLAR_SURFACE_AREA>
331.14000000000004

> <JCHEM_REFRACTIVITY>
164.08090000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[6-amino-2-({2-[(2-amino-5-carbamimidamido-1-hydroxypentylidene)amino]-1,3-dihydroxybutylidene}amino)-1-hydroxyhexylidene]amino}-5-carbamimidamidopentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0062551

> <GENERIC_NAME>
Arg-Thr-Lys-Arg

$$$$