
 CHEMBL3586027

 63 68  0  0  0  0  0  0  0  0999 V2000
    2.2240    3.3314   -2.7690 C   0  0  0  0  0
    1.3120    4.1927   -1.8944 C   0  0  0  0  0
    1.8344    4.2314   -0.5437 O   0  0  0  0  0
    2.6446    3.1281   -0.4783 C   0  0  0  0  0
    2.8934    2.5453   -1.7102 C   0  0  0  0  0
    3.7216    1.4446   -1.8202 C   0  0  0  0  0
    4.2862    0.9272   -0.6508 C   0  0  0  0  0
    4.0251    1.5122    0.6108 C   0  0  0  0  0
    3.1990    2.6432    0.6889 C   0  0  0  0  0
    4.7070    0.9664    1.8454 C   0  0  0  0  0
    6.0047    1.6237    1.9371 N   0  0  0  0  0
    7.1445    0.8078    1.9465 C   0  0  0  0  0
    8.3979    1.3281    1.5942 C   0  0  0  0  0
    9.5228    0.4846    1.6574 C   0  0  0  0  0
    9.4153   -0.8456    2.0807 C   0  0  0  0  0
    8.1253   -1.2460    2.4249 C   0  0  0  0  0
    7.0131   -0.4690    2.3611 N   0  0  0  0  0
   10.5805   -1.7574    2.1510 C   0  0  0  0  0
   11.8757   -1.2799    2.4005 C   0  0  0  0  0
   12.9301   -2.1788    2.4506 C   0  0  0  0  0
   12.8092   -3.5079    2.2854 N   0  0  0  0  0
   11.5661   -3.9615    2.0473 C   0  0  0  0  0
   10.4463   -3.1433    1.9671 C   0  0  0  0  0
   14.5330   -1.6385    2.7395 Cl  0  0  0  0  0
    8.6157    2.7168    1.0849 C   0  0  0  0  0
    9.7464    3.1941    1.0732 O   0  0  0  0  0
    7.5126    3.3861    0.6125 N   0  0  0  0  0
    7.5593    4.7539    0.1336 C   0  0  0  0  0
    6.5236    5.0371   -0.9593 C   0  0  0  0  0
    6.7810    4.1794   -2.1977 C   0  0  0  0  0
    5.7796    4.4100   -3.1967 O   0  0  0  0  0
    5.5576    5.7491   -3.3777 C   0  0  0  0  0
    4.8828    6.1175   -4.5401 C   0  0  0  0  0
    4.6455    7.4660   -4.8090 C   0  0  0  0  0
    5.0814    8.4429   -3.9127 C   0  0  0  0  0
    5.7429    8.0722   -2.7404 C   0  0  0  0  0
    5.9684    6.7242   -2.4662 C   0  0  0  0  0
    6.6113    6.4347   -1.2909 O   0  0  0  0  0
    2.9489    3.9471   -3.3068 H   0  0  0  0  0
    1.6537    2.7242   -3.4758 H   0  0  0  0  0
    1.2325    5.2148   -2.2803 H   0  0  0  0  0
    0.2995    3.7708   -1.8472 H   0  0  0  0  0
    3.9436    1.0028   -2.7862 H   0  0  0  0  0
    4.9542    0.0691   -0.7194 H   0  0  0  0  0
    2.9965    3.1374    1.6328 H   0  0  0  0  0
    4.7451   -0.1271    1.7721 H   0  0  0  0  0
    4.1112    1.1969    2.7374 H   0  0  0  0  0
    6.0541    2.2553    2.7352 H   0  0  0  0  0
   10.4839    0.8854    1.3401 H   0  0  0  0  0
    7.9225   -2.2486    2.7949 H   0  0  0  0  0
   12.0754   -0.2249    2.5642 H   0  0  0  0  0
   11.4832   -5.0375    1.9127 H   0  0  0  0  0
    9.4887   -3.6038    1.7477 H   0  0  0  0  0
    6.6024    2.9456    0.7587 H   0  0  0  0  0
    8.5682    4.9936   -0.2208 H   0  0  0  0  0
    7.3767    5.4047    0.9971 H   0  0  0  0  0
    5.5132    4.8487   -0.5693 H   0  0  0  0  0
    6.7448    3.1140   -1.9516 H   0  0  0  0  0
    7.7634    4.3908   -2.6386 H   0  0  0  0  0
    4.5568    5.3549   -5.2420 H   0  0  0  0  0
    4.1297    7.7549   -5.7210 H   0  0  0  0  0
    4.9049    9.4942   -4.1259 H   0  0  0  0  0
    6.0770    8.8323   -2.0397 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 10 47  1  0  0  0
 11 12  1  0  0  0
 11 48  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  2  0  0  0
 14 49  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 50  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 52  1  0  0  0
 23 53  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 54  1  0  0  0
 28 29  1  0  0  0
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 28 56  1  0  0  0
 29 30  1  0  0  0
 29 38  1  0  0  0
 29 57  1  0  0  0
 30 31  1  0  0  0
 30 58  1  0  0  0
 30 59  1  0  0  0
 31 32  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 60  1  0  0  0
 34 35  2  0  0  0
 34 61  1  0  0  0
 35 36  1  0  0  0
 35 62  1  0  0  0
 36 37  2  0  0  0
 36 63  1  0  0  0
 37 38  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3586027

>  <PubChem CID>
122180021

>  <Formula>
C29H25ClN4O4

>  <Molecular Weight>
528.993000

>  <IUPAC Name>
5-(2-chloropyridin-4-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)pyridine-3-carboxamide

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1COC2=C1C=CC(=C2)CNC3=C(C=C(C=N3)C4=CC(=NC=C4)Cl)C(=O)NCC5COC6=CC=CC=C6O5

>  <Isomeric SMILES>
C1COC2=C1C=CC(=C2)CNC3=C(C=C(C=N3)C4=CC(=NC=C4)Cl)C(=O)NCC5COC6=CC=CC=C6O5

>  <InChI Std. ID>
InChI=1S/C29H25ClN4O4/c30-27-13-20(7-9-31-27)21-12-23(29(35)34-16-22-17-37-24-3-1-2-4-25(24)38-22)28(33-15-21)32-14-18-5-6-19-8-10-36-26(19)11-18/h1-7,9,11-13,15,22H,8,10,14,16-17H2,(H,32,33)(H,34,35)

>  <InChI Key>
RIUCUNLGSJIFLP-UHFFFAOYSA-N

