Mrv1652304032019092D
39 39 0 0 0 0 999 V2000
-1.6203 -6.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7004 -5.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4009 -4.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6709 -5.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6203 -2.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0802 -3.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4304 -2.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5106 -1.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8903 -1.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9705 -0.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4304 -2.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3502 -5.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7806 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8903 -5.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1308 -5.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2405 -1.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1604 -0.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2700 -3.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6203 -4.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5106 -3.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3207 -5.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0802 -3.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7004 -3.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7806 -4.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7806 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0507 -6.0609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3207 -1.8514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0507 -3.2546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9705 -2.3191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2700 -3.8782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4304 -4.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0507 -3.8782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6203 0.0196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3502 -2.9427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1604 -2.7868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9705 -4.8137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8101 -2.3191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5401 -1.8514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 5 1 0 0 0 0
9 7 1 0 0 0 0
10 8 2 0 0 0 0
11 5 1 0 0 0 0
14 1 1 0 0 0 0
14 2 1 0 0 0 0
14 12 1 0 0 0 0
15 3 1 0 0 0 0
15 4 1 0 0 0 0
16 7 2 0 0 0 0
16 8 1 0 0 0 0
16 13 1 0 0 0 0
17 9 2 0 0 0 0
17 10 1 0 0 0 0
18 6 1 0 0 0 0
19 12 1 0 0 0 0
20 13 1 0 0 0 0
21 15 1 0 0 0 0
22 19 1 0 0 0 0
23 20 1 0 0 0 0
24 21 1 0 0 0 0
25 18 1 0 0 0 0
27 21 1 0 0 0 0
28 26 2 0 0 0 0
29 26 1 0 0 0 0
30 11 1 0 0 0 0
30 26 1 0 0 0 0
31 18 1 4 0 0 0
31 22 2 0 0 0 0
32 19 1 4 0 0 0
32 23 2 0 0 0 0
33 20 1 4 0 0 0
33 24 2 0 0 0 0
34 17 1 0 0 0 0
35 22 1 0 0 0 0
36 23 1 0 0 0 0
37 24 1 0 0 0 0
38 25 2 0 0 0 0
39 25 1 0 0 0 0
M END
> <DATABASE_ID>
FDB098406
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)CC(N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)C(N)C(C)C)C(O)=NC(CCCNC(N)=N)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C26H43N7O6/c1-14(2)12-19(22(35)31-18(25(38)39)6-5-11-30-26(28)29)32-23(36)20(33-24(37)21(27)15(3)4)13-16-7-9-17(34)10-8-16/h7-10,14-15,18-21,34H,5-6,11-13,27H2,1-4H3,(H,31,35)(H,32,36)(H,33,37)(H,38,39)(H4,28,29,30)
> <INCHI_KEY>
PQXJRCMPKACZNI-UHFFFAOYSA-N
> <FORMULA>
C26H43N7O6
> <MOLECULAR_WEIGHT>
549.673
> <EXACT_MASS>
549.327482133
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
82
> <JCHEM_AVERAGE_POLARIZABILITY>
58.90589108220384
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{[2-({2-[(2-amino-1-hydroxy-3-methylbutylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-1-hydroxy-4-methylpentylidene]amino}-5-carbamimidamidopentanoic acid
> <ALOGPS_LOGP>
-1.41
> <JCHEM_LOGP>
-1.4189436068740793
> <ALOGPS_LOGS>
-3.96
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
3.577348494157318
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0636097252761605
> <JCHEM_PKA_STRONGEST_BASIC>
12.075524992825152
> <JCHEM_POLAR_SURFACE_AREA>
243.21999999999994
> <JCHEM_REFRACTIVITY>
156.64950000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.09e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-({2-[(2-amino-1-hydroxy-3-methylbutylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-1-hydroxy-4-methylpentylidene]amino}-5-carbamimidamidopentanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB098406
> <GENERIC_NAME>
Val-Tyr-Leu-Arg
$$$$