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>
FDB098379
> <DATABASE_NAME>
foodb
> <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
> <FOODB_ID>
FDB098379
> <GENERIC_NAME>
Asn-Arg-Ala-Ile
$$$$