Mrv0541 08221314132D          

 51 53  0  0  0  0            999 V2000
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    7.9818    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7943    1.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6193    2.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0943    1.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6193   -0.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259   -0.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0838   -1.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0318    0.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6548   -0.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8568    1.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7983   -2.9799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0318    1.9161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404   -0.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5127   -1.7424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5748    0.3156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2693    1.2016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8103   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  9  8  2  0  0  0  0
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 51 50  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000035

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H41N7O5.CH4O3S/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29;1-5(2,3)4/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44);1H3,(H,2,3,4)

> <INCHI_KEY>
XETBXHPXHHOLOE-UHFFFAOYSA-N

> <FORMULA>
C35H45N7O8S

> <MOLECULAR_WEIGHT>
723.839

> <EXACT_MASS>
723.305032141

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.002910039269825152

> <JCHEM_AVERAGE_POLARIZABILITY>
71.54948772446092

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.17

> <JCHEM_LOGP>
4.593332732

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.164326384432194

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.890484941372545

> <JCHEM_PKA_STRONGEST_BASIC>
4.477242305558723

> <JCHEM_POLAR_SURFACE_AREA>
154.02999999999997

> <JCHEM_REFRACTIVITY>
176.42900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000035

> <NAME>
Dabigatran etexilate mesilate

> <DRUG_DRUGBANK_ID>
DB06695

> <DRUG_NAME>
Dabigatran etexilate

> <CAS_NUMBER>
872728-81-9

> <UNII>
SC7NUW5IIT

$$$$