Mrv1909 06242118062D          

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M  END
> <DATABASE_ID>
DBMET03389

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(CNC2=CC=C(C=C2)C(N)=N)=NC2=C1C=CC(=C2)C(=O)N(CCC(=O)OCC(O)C(O)C(O)C(O)CO)C1=NC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H37N7O8/c1-37-22-10-7-19(14-21(22)36-26(37)15-35-20-8-5-18(6-9-20)30(32)33)31(45)38(25-4-2-3-12-34-25)13-11-27(42)46-17-24(41)29(44)28(43)23(40)16-39/h2-10,12,14,23-24,28-29,35,39-41,43-44H,11,13,15-17H2,1H3,(H3,32,33)

> <INCHI_KEY>
FOEPNRPCVXSDCY-UHFFFAOYSA-N

> <FORMULA>
C31H37N7O8

> <MOLECULAR_WEIGHT>
635.678

> <EXACT_MASS>
635.270361179

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0004214830013347

> <JCHEM_AVERAGE_POLARIZABILITY>
67.945410137946

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4,5,6-pentahydroxyhexyl 3-[1-(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-1,3-benzodiazol-5-yl)-N-(pyridin-2-yl)formamido]propanoate

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
-2.0497512928089208

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.446057626850198

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.802331847119492

> <JCHEM_PKA_STRONGEST_BASIC>
12.251794055648842

> <JCHEM_POLAR_SURFACE_AREA>
240.36999999999998

> <JCHEM_REFRACTIVITY>
178.1725

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.63e-01 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>
DBMET03389

> <NAME>
Dabigatran M636

$$$$