Mrv0541 02241218332D          

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M  END
> <DATABASE_ID>
FDB002328

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C2OC(C(C(=O)NCCCCNC(N)=N)C2=CC(\C=C/C(=O)NCCCCNC(N)=N)=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H40N8O5/c1-41-22-17-18(6-11-23(39)34-12-2-4-14-36-28(30)31)16-21-24(27(40)35-13-3-5-15-37-29(32)33)25(42-26(21)22)19-7-9-20(38)10-8-19/h6-11,16-17,24-25,38H,2-5,12-15H2,1H3,(H,34,39)(H,35,40)(H4,30,31,36)(H4,32,33,37)/b11-6-

> <INCHI_KEY>
LRLXAXGCQUOKIO-WDZFZDKYSA-N

> <FORMULA>
C29H40N8O5

> <MOLECULAR_WEIGHT>
580.6785

> <EXACT_MASS>
580.31216643

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
62.90308700294213

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
-0.2012811464481761

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.466796527120472

> <JCHEM_PKA_STRONGEST_BASIC>
12.42492104006033

> <JCHEM_POLAR_SURFACE_AREA>
220.69

> <JCHEM_REFRACTIVITY>
181.43209999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.86e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB002328

> <GENERIC_NAME>
Hordatine B

$$$$