
 CHEMBL3612940

 54 58  0  0  0  0  0  0  0  0999 V2000
    0.6632    1.1982    0.9605 C   0  0  0  0  0
    2.0276    1.8756    0.9154 C   0  0  0  0  0
    2.9777    0.9520    0.3129 N   0  0  0  0  0
    4.3312    1.3441    0.2246 C   0  0  0  0  0
    4.8721    2.6552    0.2743 C   0  0  0  0  0
    6.2553    2.7983    0.1676 C   0  0  0  0  0
    7.1710    1.8200    0.0700 N   0  0  0  0  0
    6.6225    0.5917    0.0102 C   0  0  0  0  0
    5.2653    0.3090    0.0499 C   0  0  0  0  0
    7.5752   -0.4698   -0.0599 C   0  0  0  0  0
    8.3434   -1.3866   -0.0720 C   0  0  0  0  0
    9.2133   -2.5145   -0.0435 C   0  0  0  0  0
   10.5903   -2.4615    0.0299 C   0  0  0  0  0
   11.1717   -3.7663    0.0746 C   0  0  0  0  0
   10.2055   -4.7380    0.0292 C   0  0  0  0  0
    8.6340   -4.1241   -0.0713 S   0  0  0  0  0
   10.4529   -6.4361    0.0678 Cl  0  0  0  0  0
    6.4923    4.1468    0.1558 N   0  0  0  0  0
    5.2694    4.7624    0.2783 C   0  0  0  0  0
    4.2807    3.8978    0.3706 N   0  0  0  0  0
    7.7538    4.8501   -0.0380 C   0  0  0  0  0
    8.0939    5.7483    1.1457 C   0  0  0  0  0
    7.9299    5.3622    2.5900 C   0  0  0  0  0
    9.2644    5.1273    1.9067 C   0  0  0  0  0
    9.5404    3.7879    1.2394 C   0  0  0  0  0
    9.0474    4.0079   -0.2072 C   0  0  0  0  0
   10.0516    4.7426   -0.9484 O   0  0  0  0  0
   10.9173    3.4374    1.2848 O   0  0  0  0  0
   10.4128    6.0179    2.2380 C   0  0  0  0  0
   10.8972    6.7271    1.3672 O   0  0  0  0  0
   10.8128    5.9407    3.5458 N   0  0  0  0  0
   11.9302    6.6960    4.0448 C   0  0  0  0  0
   -0.0483    1.7997    1.5336 H   0  0  0  0  0
    0.7249    0.2056    1.4213 H   0  0  0  0  0
    0.2640    1.0676   -0.0515 H   0  0  0  0  0
    2.3391    2.1070    1.9409 H   0  0  0  0  0
    1.9458    2.8058    0.3462 H   0  0  0  0  0
    2.6612    0.5708   -0.5770 H   0  0  0  0  0
    4.9223   -0.7205   -0.0007 H   0  0  0  0  0
   11.1564   -1.5373    0.0607 H   0  0  0  0  0
   12.2329   -3.9697    0.1407 H   0  0  0  0  0
    5.1604    5.8401    0.2882 H   0  0  0  0  0
    7.6121    5.4711   -0.9322 H   0  0  0  0  0
    8.1589    6.7972    0.8779 H   0  0  0  0  0
    7.8582    6.1732    3.3102 H   0  0  0  0  0
    7.3217    4.5052    2.8533 H   0  0  0  0  0
    8.9732    3.0004    1.7460 H   0  0  0  0  0
    8.9309    3.0773   -0.7616 H   0  0  0  0  0
   10.3301    5.5245   -0.4262 H   0  0  0  0  0
   11.2657    3.5566    0.3786 H   0  0  0  0  0
   10.4463    5.1830    4.1076 H   0  0  0  0  0
   11.7408    7.7617    3.8923 H   0  0  0  0  0
   12.8369    6.4051    3.5087 H   0  0  0  0  0
   12.0424    6.4875    5.1118 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5 20  1  0  0  0
  5  6  1  0  0  0
  6 18  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 39  1  0  0  0
 10 11  3  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 14 15  2  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 42  1  0  0  0
 21 26  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
 23 45  1  0  0  0
 23 46  1  0  0  0
 24 25  1  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 25 47  1  0  0  0
 26 27  1  0  0  0
 26 48  1  0  0  0
 27 49  1  0  0  0
 28 50  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 31 51  1  0  0  0
 32 52  1  0  0  0
 32 53  1  0  0  0
 32 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3612940

>  <PubChem CID>
122188579

>  <Formula>
C22H22ClN5O3S

>  <Molecular Weight>
471.960000

>  <IUPAC Name>
(1S,2R,3S,4R,5S)-4-[5-[2-(5-chlorothiophen-2-yl)ethynyl]-7-(ethylamino)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCNC1=C2C(=NC(=C1)C#CC3=CC=C(S3)Cl)N(C=N2)C4C5CC5(C(C4O)O)C(=O)NC

>  <Isomeric SMILES>
CCNC1=C2C(=NC(=C1)C#CC3=CC=C(S3)Cl)N(C=N2)[C@@H]4[C@H]5C[C@]5([C@H]([C@H]4O)O)C(=O)NC

>  <InChI Std. ID>
InChI=1S/C22H22ClN5O3S/c1-3-25-14-8-11(4-5-12-6-7-15(23)32-12)27-20-16(14)26-10-28(20)17-13-9-22(13,21(31)24-2)19(30)18(17)29/h6-8,10,13,17-19,29-30H,3,9H2,1-2H3,(H,24,31)(H,25,27)/t13-,17-,18+,19+,22+/m1/s1

>  <InChI Key>
DTTFXWQRYRYGNI-RQEHDQILSA-N

