
 CHEMBL3612939

 51 55  0  0  0  0  0  0  0  0999 V2000
    1.0852   -0.0546   -0.7712 C   0  0  0  0  0
    2.5262   -0.0220   -0.5737 N   0  0  0  0  0
    3.1096    1.2462   -0.3336 C   0  0  0  0  0
    2.4596    2.5053   -0.3063 C   0  0  0  0  0
    3.2359    3.6457   -0.1178 C   0  0  0  0  0
    4.5708    3.7246    0.0440 N   0  0  0  0  0
    5.1597    2.5085    0.0004 C   0  0  0  0  0
    4.5065    1.2914   -0.1761 C   0  0  0  0  0
    6.5843    2.5357    0.1188 C   0  0  0  0  0
    7.7808    2.4950    0.1762 C   0  0  0  0  0
    9.2024    2.3849    0.1979 C   0  0  0  0  0
   10.0840    3.4459    0.1646 C   0  0  0  0  0
   11.4458    3.0115    0.1671 C   0  0  0  0  0
   11.5259    1.6432    0.2074 C   0  0  0  0  0
   10.0174    0.8797    0.2482 S   0  0  0  0  0
   12.9598    0.6981    0.2149 Cl  0  0  0  0  0
    2.3544    4.6917   -0.1428 N   0  0  0  0  0
    1.1036    4.1663   -0.3305 C   0  0  0  0  0
    1.1289    2.8559   -0.4304 N   0  0  0  0  0
    2.6583    6.1044   -0.0529 C   0  0  0  0  0
    3.6360    6.6071   -1.0993 C   0  0  0  0  0
    3.5473    7.9890   -1.6847 C   0  0  0  0  0
    4.4381    7.7405   -0.4784 C   0  0  0  0  0
    3.8581    7.9687    0.9093 C   0  0  0  0  0
    3.2464    6.6010    1.2934 C   0  0  0  0  0
    4.2880    5.7969    1.8617 O   0  0  0  0  0
    4.8373    8.3881    1.8469 O   0  0  0  0  0
    5.9181    7.7019   -0.6568 C   0  0  0  0  0
    6.5449    6.6789   -0.4212 O   0  0  0  0  0
    6.4600    8.8862   -1.0896 N   0  0  0  0  0
    7.8856    9.0440   -1.2010 C   0  0  0  0  0
    0.7804   -1.0895   -0.9582 H   0  0  0  0  0
    0.7886    0.5300   -1.6481 H   0  0  0  0  0
    0.5476    0.2911    0.1175 H   0  0  0  0  0
    2.8304   -0.6915    0.1302 H   0  0  0  0  0
    5.0830    0.3716   -0.2191 H   0  0  0  0  0
    9.7702    4.4836    0.1296 H   0  0  0  0  0
   12.3059    3.6680    0.1361 H   0  0  0  0  0
    0.2119    4.7768   -0.3953 H   0  0  0  0  0
    1.7093    6.6346   -0.2182 H   0  0  0  0  0
    4.1721    5.8404   -1.6458 H   0  0  0  0  0
    4.0211    8.1526   -2.6483 H   0  0  0  0  0
    2.6356    8.5613   -1.5545 H   0  0  0  0  0
    3.0792    8.7386    0.8619 H   0  0  0  0  0
    2.4769    6.7081    2.0643 H   0  0  0  0  0
    4.7448    5.3019    1.1427 H   0  0  0  0  0
    5.2199    7.5578    2.2060 H   0  0  0  0  0
    5.8795    9.7134   -1.0483 H   0  0  0  0  0
    8.3216    8.1731   -1.6987 H   0  0  0  0  0
    8.3098    9.1392   -0.1979 H   0  0  0  0  0
    8.0921    9.9470   -1.7800 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4 19  1  0  0  0
  4  5  1  0  0  0
  5 17  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 36  1  0  0  0
  9 10  3  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 13 14  2  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 39  1  0  0  0
 20 25  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 22 23  1  0  0  0
 22 42  1  0  0  0
 22 43  1  0  0  0
 23 24  1  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 24 44  1  0  0  0
 25 26  1  0  0  0
 25 45  1  0  0  0
 26 46  1  0  0  0
 27 47  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  1  0  0  0
 30 48  1  0  0  0
 31 49  1  0  0  0
 31 50  1  0  0  0
 31 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3612939

>  <PubChem CID>
122188578

>  <Formula>
C21H20ClN5O3S

>  <Molecular Weight>
457.933000

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

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CNC1=C2C(=NC(=C1)C#CC3=CC=C(S3)Cl)N(C=N2)C4C5CC5(C(C4O)O)C(=O)NC

>  <Isomeric SMILES>
CNC1=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/C21H20ClN5O3S/c1-23-13-7-10(3-4-11-5-6-14(22)31-11)26-19-15(13)25-9-27(19)16-12-8-21(12,20(30)24-2)18(29)17(16)28/h5-7,9,12,16-18,28-29H,8H2,1-2H3,(H,23,26)(H,24,30)/t12-,16-,17+,18+,21+/m1/s1

>  <InChI Key>
DVEWTVCBLKZYMV-NEWQXWLQSA-N

