Mrv1572011111515472D          

 44 46  0  0  0  0            999 V2000
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   -0.2070    0.6004    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.5797    1.6770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.7039    1.3043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5320    1.3043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6915    2.0911    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9876    1.6770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4368   -2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8447   -2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2526   -0.8488    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9627    0.2691    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1346   -1.1386    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3955    1.6770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0993    2.0911    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8033    2.5052    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  1 10  1  0  0  0  0
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  3 14  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB06441

> <DATABASE_NAME>
drugbank

> <SMILES>
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/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)/t8-,10-,11-,14-/m1/s1

> <INCHI_KEY>
PAEBIVWUMLRPSK-IDTAVKCVSA-N

> <FORMULA>
C17H25Cl2F3N5O12P3S2

> <MOLECULAR_WEIGHT>
776.35

> <EXACT_MASS>
774.9483145

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
63.92070780786546

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[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]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl})methyl]phosphonic acid

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
-0.12444800635445569

> <ALOGPS_LOGS>
-2.25

> <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>
255.90999999999997

> <JCHEM_REFRACTIVITY>
153.77840000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cangrelor

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06441

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cangrelor

> <SYNONYMS>
[dichloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphonic acid; Cangrelor

> <PRODUCTS>
Kengreal; Kengrexal

> <SALTS>
Cangrelor tetrasodium

$$$$