Mrv1572011111515512D          

 48 46  0  0  0  0            999 V2000
    4.3266   -0.9315    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -2.7533   -0.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7533   -1.2628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0494   -1.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3041   -1.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3041   -0.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0494   -0.0207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5175   -1.5112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0620   -0.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5175   -0.1863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4571   -0.0207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1610   -0.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8648   -0.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5687   -0.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0494   -2.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7533   -2.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276    0.6003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5589    0.8487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589    1.6768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2276    1.9666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7245    1.3041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5525    1.3041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4761    2.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7118    2.0908    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666    1.6768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    2.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4571   -2.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1610   -2.9189    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8648   -2.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2725   -0.8487    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9827    0.2691    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1547   -1.1385    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4157    1.6768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195    2.0908    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234    1.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5272    2.0908    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.2725    1.6768    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7118    2.9189    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7118    1.2628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195    2.9189    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1195    1.2628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234    0.8487    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8234    2.5049    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5272    2.9189    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.5272    1.2628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3266   -0.9315    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.3266   -0.9315    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.3266   -0.9315    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 15  1  0  0  0  0
 16 15  1  0  0  0  0
 17 10  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  6  0  0  0
 20 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 19 26  1  1  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  2  0  0  0  0
 34 40  1  0  0  0  0
 34 41  2  0  0  0  0
 35 42  1  0  0  0  0
 35 43  1  0  0  0  0
 36 44  1  0  0  0  0
 36 45  2  0  0  0  0
M  CHG  8   1   1  37  -1  38  -1  40  -1  44  -1  46   1  47   1  48   1
M  END
> <DATABASE_ID>
DBSALT001292

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].[Na+].[Na+].CSCCNC1=C2N=CN([C@@H]3O[C@H](COP([O-])(=O)OP([O-])(=O)C(Cl)(Cl)P([O-])([O-])=O)[C@@H](O)[C@H]3O)C2=NC(SCCC(F)(F)F)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H25Cl2F3N5O12P3S2.4Na/c1-43-5-3-23-12-9-13(26-15(25-12)44-4-2-16(20,21)22)27(7-24-9)14-11(29)10(28)8(38-14)6-37-42(35,36)39-41(33,34)17(18,19)40(30,31)32;;;;/h7-8,10-11,14,28-29H,2-6H2,1H3,(H,33,34)(H,35,36)(H,23,25,26)(H2,30,31,32);;;;/q;4*+1/p-4/t8-,10-,11-,14-;;;;/m1..../s1

> <INCHI_KEY>
COWWROCHWNGJHQ-OPKBHZIBSA-J

> <FORMULA>
C17H21Cl2F3N5Na4O12P3S2

> <MOLECULAR_WEIGHT>
864.27

> <EXACT_MASS>
862.8760915

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
62.88904312317413

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetrasodium {dichloro[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-{[2-(methylsulfanyl)ethyl]amino}-2-[(3,3,3-trifluoropropyl)sulfanyl]-9H-purin-9-yl)oxolan-2-yl]methyl phosphonato}oxy)phosphinato]methyl}phosphonate

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
-0.12444800635445569

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.5992321969520829

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8009218899086852

> <JCHEM_PKA_STRONGEST_BASIC>
2.60661131794817

> <JCHEM_POLAR_SURFACE_AREA>
267.23

> <JCHEM_REFRACTIVITY>
149.29160000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrasodium dichloro({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-{[2-(methylsulfanyl)ethyl]amino}-2-[(3,3,3-trifluoropropyl)sulfanyl]purin-9-yl)oxolan-2-yl]methyl phosphonato}oxyphosphinato)methylphosphonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001292

> <NAME>
Cangrelor tetrasodium

> <DRUG_DRUGBANK_ID>
DB06441

> <DRUG_NAME>
Cangrelor

> <CAS_NUMBER>
163706-36-3

> <UNII>
2144G00Y7W

$$$$