Mrv1902 04221917042D          

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    8.9681   -1.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET02416

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(CNC2=CC=C(C=C2)C(N)=N)=NC2=C1C=CC(=C2)C(=O)N(CCC(=O)OC1[C@H](O)[C@@H](O)C(O)O[C@@H]1C(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)46-26-24(40)25(41)31(45)47-27(26)30(43)44/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?/m1/s1

> <INCHI_KEY>
QOSKXRWBTQKFCU-XRUZKACNSA-N

> <FORMULA>
C31H33N7O9

> <MOLECULAR_WEIGHT>
647.645

> <EXACT_MASS>
647.233975671

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
66.9690265480536

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
-1.8711439922640152

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.297656822247419

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1595797147189817

> <JCHEM_PKA_STRONGEST_BASIC>
12.478294905289928

> <JCHEM_POLAR_SURFACE_AREA>
246.43999999999997

> <JCHEM_REFRACTIVITY>
175.55970000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.80e-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>
DBMET02416

> <NAME>
Dabigatran 4-O-acylglucuronide metabolite

$$$$