Mrv0541 02241216062D          

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M  END
> <DATABASE_ID>
FDB002330

> <DATABASE_NAME>
foodb

> <SMILES>
NC(=N)NCCCCNC(=O)\C=C/C1=CC(O)=C2OC(C(C(=O)NCCCCNC(N)=N)C2=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H38N8O5/c29-27(30)35-13-3-1-11-33-22(39)10-5-17-15-20-23(26(40)34-12-2-4-14-36-28(31)32)24(41-25(20)21(38)16-17)18-6-8-19(37)9-7-18/h5-10,15-16,23-24,37-38H,1-4,11-14H2,(H,33,39)(H,34,40)(H4,29,30,35)(H4,31,32,36)/b10-5-

> <INCHI_KEY>
FCINNGNGQHGDFW-YHYXMXQVSA-N

> <FORMULA>
C28H38N8O5

> <MOLECULAR_WEIGHT>
566.6519

> <EXACT_MASS>
566.296516366

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
59.71953924792493

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4-carbamimidamidobutyl)-5-[(1Z)-2-[(4-carbamimidamidobutyl)carbamoyl]eth-1-en-1-yl]-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
-0.4155932041213684

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.871581571669084

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.251477679754329

> <JCHEM_PKA_STRONGEST_BASIC>
12.429866219544508

> <JCHEM_POLAR_SURFACE_AREA>
231.69

> <JCHEM_REFRACTIVITY>
176.94979999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-carbamimidamidobutyl)-5-[(1Z)-2-[(4-carbamimidamidobutyl)carbamoyl]eth-1-en-1-yl]-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB002330

> <GENERIC_NAME>
Hordatine A

$$$$