Mrv1909 06032017542D          

 36 40  0  0  0  0            999 V2000
   -1.0924    0.4461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4441    0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8349    0.1986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7211    1.2711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2688    0.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4732   -0.9151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4949    0.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0824   -0.5439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1451    1.1474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9701   -0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275   -1.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1549    0.2399    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9075   -0.5439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6286   -1.2039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9698   -0.8738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7126    0.4049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9388    0.4874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1549   -1.2864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2280   -2.1115    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288   -2.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6301   -2.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6531    0.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3677    0.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0822    0.0749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3480   -2.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271   -0.0076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2549    0.0151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8229   -0.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9742    0.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635    1.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6726    1.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3919    1.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4031    0.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6937    0.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6624    2.5239    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0822    1.7144    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  1  0  0  0
 13 18  1  6  0  0  0
  5  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 26  1  0  0  0  0
 27 29  1  6  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 26 16  1  1  0  0  0
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>
OEKWJQXRCDYSHL-FNOIDJSQSA-N

> <FORMULA>
C23H28F2N6O4S

> <MOLECULAR_WEIGHT>
522.568

> <EXACT_MASS>
522.186080514

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9387634540994394

> <JCHEM_AVERAGE_POLARIZABILITY>
51.30646870302088

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.27929706252364

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.94024556309092

> <JCHEM_PKA_STRONGEST_BASIC>
1.1087198294043967

> <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

> <SECONDARY_ACCESSION_NUMBERS>
DB04902

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ticagrelor

> <SYNONYMS>
(1S,2S,3R,5S)-3-(7-((1R,2S)-2-(3,4-Difluorophenyl)cyclopropylamino)-5-(propylthio)-3H-(1,2,3)triazolo(4,5-d)pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol; Ticagrelor

> <PRODUCTS>
Ag-ticagrelor; Apo-ticagrelor; Brilinta; Brilique; Jamp Ticagrelor; M-ticagrelor; Na; Taro-ticagrelor; Teva-ticagrelor; Ticagrelor

> <INTERNATIONAL_BRANDS>
Brilinta; Possia

$$$$