Mrv1652304032019052D          

 33 32  0  0  0  0            999 V2000
   -1.6500    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    4.7289    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
   -2.3645    5.9664    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
   -2.3645    5.1414    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
   -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
   -2.3645   -2.2836    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
   -3.7934    3.4914    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
   -3.7934    5.1414    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
   -3.0789   -2.6961    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
   -3.0789    2.2539    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    3.9039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -2.6961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079    3.9039    0.0000 O   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    4.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  9  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  3  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 14  1  0  0  0  0
 20 11  1  0  0  0  0
 21 13  2  0  0  0  0
 22 19  2  0  0  0  0
 23 19  1  0  0  0  0
 24  7  1  0  0  0  0
 24 19  1  0  0  0  0
 25 10  1  4  0  0  0
 25 17  2  0  0  0  0
 26 12  1  4  0  0  0
 26 16  2  0  0  0  0
 27 14  1  4  0  0  0
 27 15  2  0  0  0  0
 28 13  1  0  0  0  0
 29 15  1  0  0  0  0
 30 16  1  0  0  0  0
 31 17  1  0  0  0  0
 32 18  2  0  0  0  0
 33 18  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0062552

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H36N8O6/c1-4-9(2)14(18(32)33)27-15(29)10(3)25-17(31)12(6-5-7-24-19(22)23)26-16(30)11(20)8-13(21)28/h9-12,14H,4-8,20H2,1-3H3,(H2,21,28)(H,25,31)(H,26,30)(H,27,29)(H,32,33)(H4,22,23,24)

> <INCHI_KEY>
SVSBLOSMLPLILN-UHFFFAOYSA-N

> <FORMULA>
C19H36N8O6

> <MOLECULAR_WEIGHT>
472.547

> <EXACT_MASS>
472.275780911

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
49.19091226955093

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({2-[(2-{[2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-5-carbamimidamido-1-hydroxypentylidene)amino]-1-hydroxypropylidene}amino)-3-methylpentanoic acid

> <ALOGPS_LOGP>
-1.93

> <JCHEM_LOGP>
-6.84666986070436

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.0063602027038803

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.0828716674892052

> <JCHEM_PKA_STRONGEST_BASIC>
12.934400618108729

> <JCHEM_POLAR_SURFACE_AREA>
267.07

> <JCHEM_REFRACTIVITY>
139.77120000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0062552

> <GENERIC_NAME>
Asn-Arg-Ala-Ile

$$$$