Mrv1652308201917172D          

 44 46  0  0  0  0            999 V2000
 9999.7756 9997.8409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.5661 9997.8327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.0734 9999.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.7869 9999.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.5024 9999.6919    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10004.2242 9999.2924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.9397 9999.7061    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10005.6594 9999.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.3749 9999.7185    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10005.960410000.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10007.0864 9999.3048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.785310000.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.0718 9998.5924    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
10005.2470 9998.5924    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
10004.525210000.4206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.350110000.4206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.090010000.4082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.914810000.4082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.6868 9999.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.2743 9998.5049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.0993 9998.5049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.3542 9999.2895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.412710000.6893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3060 9999.6972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.219710000.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.640810000.4158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.833910000.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2346 9997.6207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1929 9999.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9380 9999.0182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4900 9998.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2969 9998.5766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5523 9999.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.0003 9999.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0204 9999.2847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9995.1927 9997.2999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 9994.5794 9996.7477    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1090 9995.7068    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3646 9996.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.1710 9996.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4283 9997.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.5166 9998.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.7720 9999.2880    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5789 9999.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  2  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
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  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 20 21  1  0  0  0  0
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 21  2  1  1  0  0  0
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 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
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 44 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240386

> <DATABASE_NAME>
hmdb

> <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>
62.649476079585966

> <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>
-0.5594594806275734

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.6282646237681346

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8061775728810661

> <JCHEM_PKA_STRONGEST_BASIC>
4.007615533072565

> <JCHEM_POLAR_SURFACE_AREA>
255.90999999999997

> <JCHEM_REFRACTIVITY>
153.77839999999998

> <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

> <HMDB_ID>
HMDB0240386

> <GENERIC_NAME>
Cangrelor

$$$$