
 CHEMBL3746886

 64 70  0  0  0  0  0  0  0  0999 V2000
    2.1142    0.3144   -2.6756 C   0  0  0  0  0
    3.1520    0.6545   -1.7369 N   0  0  0  0  0
    4.4531    0.8278   -2.1169 C   0  0  0  0  0
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    5.6240    2.7059   -0.8664 C   0  0  0  0  0
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    9.0012    2.7529    1.1403 C   0  0  0  0  0
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    9.2122    1.1544    2.5314 C   0  0  0  0  0
    8.6776    0.5939    1.3837 C   0  0  0  0  0
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    8.6937   -1.4662    2.2532 C   0  0  0  0  0
    9.1836   -1.0252    3.4432 N   0  0  0  0  0
    9.4579    0.2920    3.6157 C   0  0  0  0  0
    9.9395    0.7568    4.8423 N   0  0  0  0  0
   10.7415   -0.1963    5.5803 C   0  0  0  0  0
   11.1891    0.4106    6.8882 C   0  0  0  0  0
   12.4025    1.1088    6.9734 C   0  0  0  0  0
   12.8200    1.6396    8.1941 C   0  0  0  0  0
   12.0373    1.4919    9.3372 C   0  0  0  0  0
   10.8185    0.8193    9.2576 C   0  0  0  0  0
   10.3933    0.2879    8.0383 C   0  0  0  0  0
   14.3213    2.4765    8.2904 Cl  0  0  0  0  0
    8.4117   -2.8630    2.1724 N   0  0  0  0  0
    8.5315   -3.7900    3.1859 C   0  0  0  0  0
    8.0933   -4.9656    2.6312 C   0  0  0  0  0
    7.7582   -4.7548    1.3222 N   0  0  0  0  0
    7.9501   -3.4692    1.0482 N   0  0  0  0  0
    7.9623   -6.2757    3.3218 C   0  0  0  0  0
    7.5129   -7.4237    2.6986 C   0  0  0  0  0
    7.4533   -8.5346    3.5943 C   0  0  0  0  0
    7.8657   -8.1738    4.8520 C   0  0  0  0  0
    8.3274   -6.5510    4.9706 S   0  0  0  0  0
    7.9424   -9.1863    6.2359 Cl  0  0  0  0  0
    1.9473   -0.7648   -2.6300 H   0  0  0  0  0
    2.3934    0.6006   -3.6937 H   0  0  0  0  0
    1.2009    0.8377   -2.3831 H   0  0  0  0  0
    2.9223    0.7171   -0.7517 H   0  0  0  0  0
    5.1651   -0.7022    0.1304 H   0  0  0  0  0
    5.7352    0.6849    1.1378 H   0  0  0  0  0
    6.9539   -0.2722   -1.5781 H   0  0  0  0  0
    8.6379    1.3321   -1.4527 H   0  0  0  0  0
    7.0993    2.7761   -2.4375 H   0  0  0  0  0
    4.9509    3.3248   -1.4692 H   0  0  0  0  0
    6.1309    3.8244    0.6490 H   0  0  0  0  0
    7.1331    4.7917   -1.5062 H   0  0  0  0  0
    9.0934    3.7162    0.6600 H   0  0  0  0  0
   10.3370    1.6887    4.7413 H   0  0  0  0  0
   11.6219   -0.5003    4.9992 H   0  0  0  0  0
   10.1720   -1.1094    5.8008 H   0  0  0  0  0
   13.0253    1.2305    6.0902 H   0  0  0  0  0
   12.3673    1.8999   10.2883 H   0  0  0  0  0
   10.1992    0.7077   10.1442 H   0  0  0  0  0
    9.4366   -0.2293    7.9863 H   0  0  0  0  0
    8.8777   -3.5144    4.1705 H   0  0  0  0  0
    7.2301   -7.4665    1.6521 H   0  0  0  0  0
    7.1232   -9.5295    3.3265 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 43  1  0  0  0
  1 44  1  0  0  0
  2  3  1  0  0  0
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  3  5  1  0  0  0
  3  4  2  0  0  0
  5 10  1  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  6 47  1  0  0  0
  7  8  1  0  0  0
  7 48  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 49  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
  9 50  1  0  0  0
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 39 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3746886

>  <PubChem CID>
127042204

>  <Formula>
C26H23Cl2N9O3S

>  <Molecular Weight>
612.490000

>  <IUPAC Name>
(1S,2R,3S,4R,5S)-4-[6-[(3-chlorophenyl)methylamino]-2-[4-(5-chlorothiophen-2-yl)triazol-1-yl]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CNC(=O)C12CC1C(C(C2O)O)N3C=NC4=C3N=C(N=C4NCC5=CC(=CC=C5)Cl)N6C=C(N=N6)C7=CC=C(S7)Cl

>  <Isomeric SMILES>
CNC(=O)[C@@]12C[C@@H]1[C@H]([C@@H]([C@@H]2O)O)N3C=NC4=C3N=C(N=C4NCC5=CC(=CC=C5)Cl)N6C=C(N=N6)C7=CC=C(S7)Cl

>  <InChI Std. ID>
InChI=1S/C26H23Cl2N9O3S/c1-29-24(40)26-8-14(26)19(20(38)21(26)39)36-11-31-18-22(30-9-12-3-2-4-13(27)7-12)32-25(33-23(18)36)37-10-15(34-35-37)16-5-6-17(28)41-16/h2-7,10-11,14,19-21,38-39H,8-9H2,1H3,(H,29,40)(H,30,32,33)/t14-,19-,20+,21+,26+/m1/s1

>  <InChI Key>
IHVZARQKYHUKTE-MRCYCITQSA-N

