Mrv1909 06242118132D          

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M  END
> <DATABASE_ID>
DBMET03377

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCOC(=O)NC(=N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(O)=O)C3=NC=CC=C3)N2C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H37N7O5/c1-3-4-5-8-19-44-32(43)37-30(33)22-10-13-24(14-11-22)35-21-28-36-25-20-23(12-15-26(25)38(28)2)31(42)39(18-16-29(40)41)27-9-6-7-17-34-27/h6-7,9-15,17,20,35H,3-5,8,16,18-19,21H2,1-2H3,(H,40,41)(H2,33,37,43)

> <INCHI_KEY>
UGEWTLXHMYKLCO-UHFFFAOYSA-N

> <FORMULA>
C32H37N7O5

> <MOLECULAR_WEIGHT>
599.692

> <EXACT_MASS>
599.285617319

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9988008983949657

> <JCHEM_AVERAGE_POLARIZABILITY>
67.1247440870678

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{1-[2-({[4-({[(hexyloxy)carbonyl]amino}methanimidoyl)phenyl]amino}methyl)-1-methyl-1H-1,3-benzodiazol-5-yl]-N-(pyridin-2-yl)formamido}propanoic acid

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
3.708126872008982

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.171731777425535

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5523206001174543

> <JCHEM_PKA_STRONGEST_BASIC>
4.143148238168856

> <JCHEM_POLAR_SURFACE_AREA>
162.52999999999997

> <JCHEM_REFRACTIVITY>
177.40409999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-N-(pyridin-2-yl)-1,3-benzodiazole-5-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03377

> <NAME>
BIBR1087/M1

> <UNII>
441X78E2Z0

$$$$