[NO NAME]
  Mrv0541 04251210302D          
Created with ChemWriter - http://chemwriter.com
 36 40  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
DB08816

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H28F2N6O4S/c1-2-7-36-23-27-21(26-15-9-12(15)11-3-4-13(24)14(25)8-11)18-22(28-23)31(30-29-18)16-10-17(35-6-5-32)20(34)19(16)33/h3-4,8,12,15-17,19-20,32-34H,2,5-7,9-10H2,1H3,(H,26,27,28)/t12-,15+,16+,17-,19-,20+/m0/s1

> <INCHI_KEY>
InChIKey=OEKWJQXRCDYSHL-FNOIDJSQSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
51.270823465506936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
522.186080514

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H28F2N6O4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3R,5S)-3-(7-{[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino}-5-(propylsulfanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
2.278667876

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MASS>
522.568

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.286616680378671

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.944779697260653

> <JCHEM_PKA_STRONGEST_BASIC>
2.934235339719196

> <JCHEM_POLAR_SURFACE_AREA>
138.44

> <JCHEM_REFRACTIVITY>
142.1331999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ticagrelor

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08816

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ticagrelor

> <BRANDS>
Brilique; Possia

$$$$