
 CHEMBL3612943

 54 59  0  0  0  0  0  0  0  0999 V2000
    3.0248   -0.8472   -1.2080 C   0  0  0  0  0
    2.3023    0.2227   -0.5567 N   0  0  0  0  0
    3.0389    1.3835   -0.3082 C   0  0  0  0  0
    4.3744    1.3238   -0.0748 N   0  0  0  0  0
    5.0689    2.4673    0.1838 C   0  0  0  0  0
    4.5610    3.7243    0.2386 N   0  0  0  0  0
    3.2431    3.7365   -0.0156 C   0  0  0  0  0
    2.4312    2.6509   -0.2922 C   0  0  0  0  0
    1.1361    3.0534   -0.5334 N   0  0  0  0  0
    1.1687    4.3657   -0.4308 C   0  0  0  0  0
    2.4120    4.8255   -0.0820 N   0  0  0  0  0
    2.8427    6.2032    0.0871 C   0  0  0  0  0
    1.7902    7.1598    0.6257 C   0  0  0  0  0
    2.0962    8.4180    1.3945 C   0  0  0  0  0
    1.9629    8.4874   -0.1102 C   0  0  0  0  0
    3.2316    8.3610   -0.9416 C   0  0  0  0  0
    3.3082    6.8511   -1.2416 C   0  0  0  0  0
    2.4477    6.5626   -2.3599 O   0  0  0  0  0
    3.1789    9.1424   -2.1251 O   0  0  0  0  0
    0.7216    8.9749   -0.7720 C   0  0  0  0  0
    0.0830    8.2006   -1.4731 O   0  0  0  0  0
    0.4162   10.2863   -0.5305 N   0  0  0  0  0
   -0.7167   10.9118   -1.1598 C   0  0  0  0  0
    6.4736    2.3055    0.3907 N   0  0  0  0  0
    7.1883    1.1282    0.3208 C   0  0  0  0  0
    8.4893    1.4968    0.5556 C   0  0  0  0  0
    8.5439    2.8452    0.7774 N   0  0  0  0  0
    7.3129    3.3349    0.6719 N   0  0  0  0  0
    9.6711    0.5901    0.5625 C   0  0  0  0  0
    9.6331   -0.7682    0.3056 C   0  0  0  0  0
   10.9293   -1.3656    0.3771 C   0  0  0  0  0
   11.8840   -0.4328    0.6881 C   0  0  0  0  0
   11.2636    1.1276    0.8881 S   0  0  0  0  0
   13.5670   -0.7157    0.8767 Cl  0  0  0  0  0
    2.3373   -1.6732   -1.4152 H   0  0  0  0  0
    3.8229   -1.2388   -0.5679 H   0  0  0  0  0
    3.4531   -0.5204   -2.1618 H   0  0  0  0  0
    1.4054    0.4676   -0.9754 H   0  0  0  0  0
    0.3234    5.0188   -0.6114 H   0  0  0  0  0
    3.6728    6.1966    0.8059 H   0  0  0  0  0
    0.7989    6.7462    0.7568 H   0  0  0  0  0
    1.3005    8.8454    1.9980 H   0  0  0  0  0
    3.0766    8.5290    1.8448 H   0  0  0  0  0
    4.0993    8.6849   -0.3556 H   0  0  0  0  0
    4.3174    6.5399   -1.5283 H   0  0  0  0  0
    1.5384    6.8759   -2.1622 H   0  0  0  0  0
    2.9410    8.5307   -2.8523 H   0  0  0  0  0
    1.1163   10.8677   -0.0882 H   0  0  0  0  0
   -1.6313   10.4223   -0.8144 H   0  0  0  0  0
   -0.6378   10.8063   -2.2453 H   0  0  0  0  0
   -0.7331   11.9689   -0.8853 H   0  0  0  0  0
    6.7065    0.1868    0.1055 H   0  0  0  0  0
    8.7309   -1.3203    0.0718 H   0  0  0  0  0
   11.1387   -2.4146    0.2091 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 24  1  0  0  0
  6  7  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 18 46  1  0  0  0
 19 47  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 23 49  1  0  0  0
 23 50  1  0  0  0
 23 51  1  0  0  0
 24 25  1  0  0  0
 24 28  1  0  0  0
 25 26  2  0  0  0
 25 52  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 29 30  2  0  0  0
 29 33  1  0  0  0
 30 31  1  0  0  0
 30 53  1  0  0  0
 31 32  2  0  0  0
 31 54  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3612943

>  <PubChem CID>
122188582

>  <Formula>
C20H20ClN9O3S

>  <Molecular Weight>
501.950000

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

>  <XlogP>
1.0

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CNC1=NC(=NC2=C1N=CN2C3C4CC4(C(C3O)O)C(=O)NC)N5C=C(N=N5)C6=CC=C(S6)Cl

>  <Isomeric SMILES>
CNC1=NC(=NC2=C1N=CN2[C@@H]3[C@H]4C[C@]4([C@H]([C@H]3O)O)C(=O)NC)N5C=C(N=N5)C6=CC=C(S6)Cl

>  <InChI Std. ID>
InChI=1S/C20H20ClN9O3S/c1-22-16-12-17(26-19(25-16)30-6-9(27-28-30)10-3-4-11(21)34-10)29(7-24-12)13-8-5-20(8,18(33)23-2)15(32)14(13)31/h3-4,6-8,13-15,31-32H,5H2,1-2H3,(H,23,33)(H,22,25,26)/t8-,13-,14+,15+,20+/m1/s1

>  <InChI Key>
AGWMCSVUOOBINU-YLPMWNLDSA-N

