
 Cangrelor

 69 71  0  0  0  0  0  0  0  0999 V2000
    1.6427    7.0074    9.3032 C   0  0  0  0  0
    3.4329    6.7695    9.3973 S   0  0  0  0  0
    3.8554    7.0797    7.6466 C   0  0  0  0  0
    5.3687    6.9723    7.4320 C   0  0  0  0  0
    5.6997    7.0179    6.0111 N   0  0  0  0  0
    6.0009    8.2678    5.4685 C   0  0  0  0  0
    5.4267    9.3982    5.9459 N   0  0  0  0  0
    5.7159   10.5835    5.3660 C   0  0  0  0  0
    6.5299   10.8114    4.3099 N   0  0  0  0  0
    7.0780    9.6677    3.8679 C   0  0  0  0  0
    6.8835    8.3956    4.3808 C   0  0  0  0  0
    7.6272    7.4657    3.6913 N   0  0  0  0  0
    8.2504    8.1589    2.7627 C   0  0  0  0  0
    7.9463    9.4960    2.8210 N   0  0  0  0  0
    8.3772   10.5156    1.8864 C   0  0  0  0  0
    8.9189   11.8273    2.4925 C   0  0  0  0  0
    9.9183   12.2559    1.4267 C   0  0  0  0  0
   10.5119   10.9031    1.0293 C   0  0  0  0  0
    9.4147    9.9687    1.0357 O   0  0  0  0  0
   11.2174   10.8674   -0.3203 C   0  0  0  0  0
   12.4629   11.5480   -0.2409 O   0  0  0  0  0
   13.4250   11.4956   -1.5240 P   0  0  0  0  0
   14.8029   12.0464   -1.3271 O   0  0  0  0  0
   13.4709    9.9423   -1.8955 O   0  0  0  0  0
   12.6276   12.1774   -2.7140 O   0  0  0  0  0
   13.2575   12.4273   -4.1679 P   0  0  0  0  0
   13.7490   11.1731   -4.8195 O   0  0  0  0  0
   12.0352   13.4109   -5.0676 C   0  0  0  0  0
   12.3387   13.7113   -6.8213 P   0  0  0  0  0
   12.3096   12.5629   -7.7790 O   0  0  0  0  0
   11.3108   14.8490   -7.3218 O   0  0  0  0  0
   13.7193   14.5207   -6.9722 O   0  0  0  0  0
   10.4444   12.5519   -4.9488 Cl  0  0  0  0  0
   11.8303   14.9886   -4.2127 Cl  0  0  0  0  0
   14.4873   13.4115   -3.8151 O   0  0  0  0  0
    9.2215   12.8637    0.3376 O   0  0  0  0  0
    9.6227   11.6491    3.7259 O   0  0  0  0  0
    4.8809   11.9902    6.0572 S   0  0  0  0  0
    3.4280   12.0440    4.9554 C   0  0  0  0  0
    2.6099   10.7579    4.9535 C   0  0  0  0  0
    1.3147   10.9620    4.2063 C   0  0  0  0  0
    0.6752    9.7870    4.0257 F   0  0  0  0  0
    0.4854   11.7822    4.8842 F   0  0  0  0  0
    1.5307   11.5049    2.9897 F   0  0  0  0  0
    1.1559    6.3458   10.0271 H   0  0  0  0  0
    1.2565    6.7711    8.3071 H   0  0  0  0  0
    1.3908    8.0422    9.5550 H   0  0  0  0  0
    3.4888    8.0695    7.3573 H   0  0  0  0  0
    3.3408    6.3331    7.0314 H   0  0  0  0  0
    5.7177    6.0035    7.8108 H   0  0  0  0  0
    5.9105    7.7408    7.9982 H   0  0  0  0  0
    6.3929    6.3340    5.7070 H   0  0  0  0  0
    8.9211    7.7448    2.0184 H   0  0  0  0  0
    7.5221   10.7228    1.2312 H   0  0  0  0  0
    8.1219   12.5622    2.6480 H   0  0  0  0  0
   10.6940   12.9409    1.7839 H   0  0  0  0  0
   11.2123   10.5745    1.8088 H   0  0  0  0  0
   10.6009   11.3022   -1.1138 H   0  0  0  0  0
   11.3907    9.8205   -0.5934 H   0  0  0  0  0
   14.3233    9.5416   -1.6406 H   0  0  0  0  0
   11.2594   14.9184   -8.2935 H   0  0  0  0  0
   14.0591   14.5314   -7.8878 H   0  0  0  0  0
   15.2163   12.9783   -3.3182 H   0  0  0  0  0
    9.1230   13.8108    0.5465 H   0  0  0  0  0
    8.9486   11.5579    4.4278 H   0  0  0  0  0
    3.7690   12.2817    3.9419 H   0  0  0  0  0
    2.8092   12.8825    5.2933 H   0  0  0  0  0
    2.3825   10.4359    5.9768 H   0  0  0  0  0
    3.1647    9.9498    4.4649 H   0  0  0  0  0
  1  2  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 48  1  0  0  0
  3 49  1  0  0  0
  4  5  1  0  0  0
  4 50  1  0  0  0
  4 51  1  0  0  0
  5  6  1  0  0  0
  5 52  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
 10 14  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 53  1  0  0  0
 14 15  1  0  0  0
 15 19  1  0  0  0
 15 16  1  0  0  0
 15 54  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 16 55  1  0  0  0
 17 18  1  0  0  0
 17 36  1  0  0  0
 17 56  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 57  1  0  0  0
 20 21  1  0  0  0
 20 58  1  0  0  0
 20 59  1  0  0  0
 21 22  1  0  0  0
 22 25  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 60  1  0  0  0
 25 26  1  0  0  0
 26 35  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 34  1  0  0  0
 28 33  1  0  0  0
 28 29  1  0  0  0
 29 32  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 61  1  0  0  0
 32 62  1  0  0  0
 35 63  1  0  0  0
 36 64  1  0  0  0
 37 65  1  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 39 66  1  0  0  0
 39 67  1  0  0  0
 40 41  1  0  0  0
 40 68  1  0  0  0
 40 69  1  0  0  0
 41 44  1  0  0  0
 41 43  1  0  0  0
 41 42  1  0  0  0
M  END

>  <Chemical Name>
Cangrelor

>  <PubChem CID>
9854012

>  <Formula>
C17H25Cl2F3N5O12P3S2

>  <Molecular Weight>
776.346000

>  <IUPAC Name>
[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

>  <XlogP>
-1.0

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
21

>  <Canonical SMILES>
CSCCNC1=NC(=NC2=C1N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(C(P(=O)(O)O)(Cl)Cl)O)O)O)SCCC(F)(F)F

>  <Isomeric SMILES>
CSCCNC1=NC(=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(C(P(=O)(O)O)(Cl)Cl)O)O)O)SCCC(F)(F)F

>  <InChI Std. ID>
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

