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>
BMDB0062584

> <DATABASE_NAME>
bmdb

> <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

> <BMDB_ID>
BMDB0062584

> <GENERIC_NAME>
Val-Tyr-Leu-Arg

$$$$