
 CHEMBL3586020

 68 73  0  0  0  0  0  0  0  0999 V2000
    2.0536   -0.2984   -4.4165 C   0  0  0  0  0
    3.4419    0.2321   -4.1008 C   0  0  0  0  0
    3.8868   -0.1786   -2.7014 C   0  0  0  0  0
    5.2006    0.3443   -2.3751 N   0  0  0  0  0
    5.4699    1.5124   -1.7210 C   0  0  0  0  0
    6.8411    1.5757   -1.5809 C   0  0  0  0  0
    7.2978    0.3858   -2.1952 C   0  0  0  0  0
    6.3027   -0.3610   -2.6831 N   0  0  0  0  0
    7.5531    2.6205   -0.8698 C   0  0  0  0  0
    7.0137    3.8934   -0.6760 C   0  0  0  0  0
    7.6940    4.8478    0.1014 C   0  0  0  0  0
    8.9239    4.4906    0.6788 C   0  0  0  0  0
    9.4829    3.2804    0.4451 N   0  0  0  0  0
    8.7966    2.3830   -0.3045 C   0  0  0  0  0
    9.6061    5.3769    1.5342 N   0  0  0  0  0
   10.8698    4.8684    2.0592 C   0  0  0  0  0
   11.4997    5.9600    2.8946 C   0  0  0  0  0
   12.4669    6.8107    2.3325 C   0  0  0  0  0
   13.0337    7.8662    3.0871 C   0  0  0  0  0
   12.5939    8.0500    4.3999 C   0  0  0  0  0
   11.6228    7.2115    4.9757 C   0  0  0  0  0
   11.0878    6.1705    4.2113 C   0  0  0  0  0
   13.3835    9.3882    5.1462 S   0  0  0  0  0
   14.3076    9.7153    3.7520 C   0  0  0  0  0
   14.0278    8.8385    2.7298 C   0  0  0  0  0
    7.0231    6.1686    0.2928 C   0  0  0  0  0
    5.8270    6.2981    0.0452 O   0  0  0  0  0
    7.7919    7.2090    0.7581 N   0  0  0  0  0
    7.2247    8.4867    1.1524 C   0  0  0  0  0
    6.5107    8.4400    2.5140 C   0  0  0  0  0
    5.9239    9.8165    2.8288 C   0  0  0  0  0
    5.2127    9.8070    4.0707 O   0  0  0  0  0
    5.9351    9.1831    5.0529 C   0  0  0  0  0
    5.5318    9.4135    6.3680 C   0  0  0  0  0
    6.2286    8.8235    7.4243 C   0  0  0  0  0
    7.3220    7.9987    7.1633 C   0  0  0  0  0
    7.7189    7.7637    5.8435 C   0  0  0  0  0
    7.0221    8.3460    4.7886 C   0  0  0  0  0
    7.4722    8.0679    3.5233 O   0  0  0  0  0
    1.7511    0.0061   -5.4232 H   0  0  0  0  0
    1.3152    0.0902   -3.7075 H   0  0  0  0  0
    2.0320   -1.3919   -4.3704 H   0  0  0  0  0
    3.4404    1.3252   -4.1887 H   0  0  0  0  0
    4.1529   -0.1433   -4.8463 H   0  0  0  0  0
    3.9310   -1.2694   -2.6020 H   0  0  0  0  0
    3.1885    0.1961   -1.9436 H   0  0  0  0  0
    4.6729    2.1696   -1.4008 H   0  0  0  0  0
    8.3117    0.0227   -2.3029 H   0  0  0  0  0
    6.0559    4.1584   -1.1195 H   0  0  0  0  0
    9.2959    1.4227   -0.4053 H   0  0  0  0  0
    8.9779    5.6146    2.3050 H   0  0  0  0  0
   11.5568    4.5929    1.2486 H   0  0  0  0  0
   10.7146    3.9802    2.6853 H   0  0  0  0  0
   12.7853    6.6642    1.3025 H   0  0  0  0  0
   11.2880    7.3735    5.9961 H   0  0  0  0  0
   10.3325    5.5262    4.6555 H   0  0  0  0  0
   15.0117   10.5390    3.7427 H   0  0  0  0  0
   14.5139    8.8828    1.7639 H   0  0  0  0  0
    8.7777    7.0356    0.9528 H   0  0  0  0  0
    6.5275    8.8068    0.3702 H   0  0  0  0  0
    8.0621    9.1918    1.1847 H   0  0  0  0  0
    5.7226    7.6752    2.5100 H   0  0  0  0  0
    5.2151   10.1195    2.0512 H   0  0  0  0  0
    6.7062   10.5842    2.8884 H   0  0  0  0  0
    4.6838   10.0614    6.5698 H   0  0  0  0  0
    5.9193    9.0110    8.4494 H   0  0  0  0  0
    7.8647    7.5396    7.9839 H   0  0  0  0  0
    8.5636    7.1130    5.6441 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  2 44  1  0  0  0
  3  4  1  0  0  0
  3 45  1  0  0  0
  3 46  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  6  2  0  0  0
  5 47  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 48  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 49  1  0  0  0
 11 12  2  0  0  0
 11 26  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 14 50  1  0  0  0
 15 16  1  0  0  0
 15 51  1  0  0  0
 16 17  1  0  0  0
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 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 54  1  0  0  0
 19 20  2  0  0  0
 19 25  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 55  1  0  0  0
 22 56  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 57  1  0  0  0
 25 58  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 28 59  1  0  0  0
 29 30  1  0  0  0
 29 60  1  0  0  0
 29 61  1  0  0  0
 30 31  1  0  0  0
 30 39  1  0  0  0
 30 62  1  0  0  0
 31 32  1  0  0  0
 31 63  1  0  0  0
 31 64  1  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 65  1  0  0  0
 35 36  2  0  0  0
 35 66  1  0  0  0
 36 37  1  0  0  0
 36 67  1  0  0  0
 37 38  2  0  0  0
 37 68  1  0  0  0
 38 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3586020

>  <PubChem CID>
122180014

>  <Formula>
C30H29N5O3S

>  <Molecular Weight>
539.654000

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

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCN1C=C(C=N1)C2=CC(=C(N=C2)NCC3=CC4=C(C=C3)SC=C4)C(=O)NCC5COC6=CC=CC=C6O5

>  <Isomeric SMILES>
CCCN1C=C(C=N1)C2=CC(=C(N=C2)NCC3=CC4=C(C=C3)SC=C4)C(=O)NCC5COC6=CC=CC=C6O5

>  <InChI Std. ID>
InChI=1S/C30H29N5O3S/c1-2-10-35-18-23(16-34-35)22-13-25(30(36)33-17-24-19-37-26-5-3-4-6-27(26)38-24)29(32-15-22)31-14-20-7-8-28-21(12-20)9-11-39-28/h3-9,11-13,15-16,18,24H,2,10,14,17,19H2,1H3,(H,31,32)(H,33,36)

>  <InChI Key>
LUEKHBCJWLRBOI-UHFFFAOYSA-N

