Mrv1902 04221916562D          

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M  END
> <DATABASE_ID>
DBMET02414

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(CNC2=CC=C(C=C2)C(N)=N)=NC2=C1C=CC(=C2)C(=O)N(CCC(=O)OC1C(O)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)C1=NC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H33N7O9/c1-37-20-10-7-17(14-19(20)36-22(37)15-35-18-8-5-16(6-9-18)28(32)33)29(42)38(21-4-2-3-12-34-21)13-11-23(39)46-27-25(41)24(40)26(30(43)44)47-31(27)45/h2-10,12,14,24-27,31,35,40-41,45H,11,13,15H2,1H3,(H3,32,33)(H,43,44)/t24-,25-,26-,27?,31?/m0/s1

> <INCHI_KEY>
XVZKHJMRXRIQGP-AXVKBXRTSA-N

> <FORMULA>
C31H33N7O9

> <MOLECULAR_WEIGHT>
647.645

> <EXACT_MASS>
647.233975671

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
67.10529224944435

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S)-5-({3-[1-(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-1,3-benzodiazol-5-yl)-N-(pyridin-2-yl)formamido]propanoyl}oxy)-3,4,6-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
-1.8711612944702725

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.297164262227897

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.983614820307603

> <JCHEM_PKA_STRONGEST_BASIC>
12.459579253580252

> <JCHEM_POLAR_SURFACE_AREA>
246.43999999999997

> <JCHEM_REFRACTIVITY>
175.55970000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-({3-[1-(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1,3-benzodiazol-5-yl)-N-(pyridin-2-yl)formamido]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02414

> <NAME>
Dabigatran 2-O-acylglucuronide metabolite

$$$$