
 CHEMBL3586023

 70 75  0  0  0  0  0  0  0  0999 V2000
    9.8008   -4.9391   -0.0699 C   0  0  0  0  0
    9.3234   -3.5659   -0.5141 C   0  0  0  0  0
    8.4121   -2.9287    0.5326 C   0  0  0  0  0
    7.9602   -1.6035    0.1485 N   0  0  0  0  0
    8.2602   -0.4208    0.7665 C   0  0  0  0  0
    7.5872    0.5648    0.0721 C   0  0  0  0  0
    6.9093   -0.1447   -0.9482 C   0  0  0  0  0
    7.1287   -1.4602   -0.8980 N   0  0  0  0  0
    7.6235    1.9856    0.3650 C   0  0  0  0  0
    6.6031    2.8371   -0.0573 C   0  0  0  0  0
    6.6861    4.2227    0.1703 C   0  0  0  0  0
    7.8286    4.7366    0.8078 C   0  0  0  0  0
    8.7929    3.9101    1.2757 N   0  0  0  0  0
    8.6793    2.5782    1.0413 C   0  0  0  0  0
    8.0126    6.1264    0.9609 N   0  0  0  0  0
    9.2828    6.5196    1.5671 C   0  0  0  0  0
    9.5911    7.9504    1.1823 C   0  0  0  0  0
    9.1980    9.0192    2.0006 C   0  0  0  0  0
    9.5255   10.2993    1.6007 C   0  0  0  0  0
   10.1966   10.5520    0.4135 C   0  0  0  0  0
   10.3405   12.0138    0.2367 C   0  0  0  0  0
   10.0189   12.4564    1.6644 C   0  0  0  0  0
    9.2201   11.4341    2.3075 O   0  0  0  0  0
   10.5656    9.5225   -0.4276 C   0  0  0  0  0
   10.2653    8.2149   -0.0351 C   0  0  0  0  0
    5.5518    5.0569   -0.3243 C   0  0  0  0  0
    4.7777    4.6143   -1.1676 O   0  0  0  0  0
    5.4132    6.3135    0.2152 N   0  0  0  0  0
    4.3269    7.2048   -0.1489 C   0  0  0  0  0
    3.0035    6.8741    0.5547 C   0  0  0  0  0
    1.9123    7.8202    0.0541 C   0  0  0  0  0
    0.6509    7.5351    0.6671 O   0  0  0  0  0
    0.7824    7.3692    2.0206 C   0  0  0  0  0
   -0.3865    7.4430    2.7767 C   0  0  0  0  0
   -0.3283    7.2991    4.1638 C   0  0  0  0  0
    0.8972    7.0714    4.7915 C   0  0  0  0  0
    2.0663    6.9887    4.0330 C   0  0  0  0  0
    2.0084    7.1314    2.6476 C   0  0  0  0  0
    3.1972    7.0484    1.9719 O   0  0  0  0  0
   10.4365   -5.3876   -0.8398 H   0  0  0  0  0
    8.9543   -5.6111    0.1050 H   0  0  0  0  0
   10.3831   -4.8716    0.8545 H   0  0  0  0  0
    8.7925   -3.6641   -1.4687 H   0  0  0  0  0
   10.1907   -2.9213   -0.7003 H   0  0  0  0  0
    8.9350   -2.8362    1.4913 H   0  0  0  0  0
    7.5141   -3.5354    0.6970 H   0  0  0  0  0
    8.9053   -0.3930    1.6339 H   0  0  0  0  0
    6.2697    0.2436   -1.7309 H   0  0  0  0  0
    5.7291    2.4374   -0.5682 H   0  0  0  0  0
    9.5193    1.9959    1.4099 H   0  0  0  0  0
    7.9026    6.5597    0.0434 H   0  0  0  0  0
   10.1270    5.9046    1.2298 H   0  0  0  0  0
    9.2232    6.4255    2.6584 H   0  0  0  0  0
    8.6624    8.8561    2.9307 H   0  0  0  0  0
   11.3407   12.3274   -0.0729 H   0  0  0  0  0
    9.5927   12.3852   -0.4713 H   0  0  0  0  0
   10.9365   12.5833    2.2539 H   0  0  0  0  0
    9.4749   13.4064    1.6790 H   0  0  0  0  0
   11.0749    9.7136   -1.3667 H   0  0  0  0  0
   10.5583    7.3889   -0.6808 H   0  0  0  0  0
    6.0095    6.5700    1.0015 H   0  0  0  0  0
    4.2003    7.1605   -1.2366 H   0  0  0  0  0
    4.6615    8.2127    0.1210 H   0  0  0  0  0
    2.7208    5.8276    0.3803 H   0  0  0  0  0
    1.7787    7.7155   -1.0280 H   0  0  0  0  0
    2.1627    8.8693    0.2605 H   0  0  0  0  0
   -1.3387    7.6262    2.2869 H   0  0  0  0  0
   -1.2382    7.3674    4.7546 H   0  0  0  0  0
    0.9422    6.9570    5.8715 H   0  0  0  0  0
    3.0197    6.8050    4.5198 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
 16 52  1  0  0  0
 16 53  1  0  0  0
 17 25  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 54  1  0  0  0
 19 23  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 21 55  1  0  0  0
 21 56  1  0  0  0
 22 23  1  0  0  0
 22 57  1  0  0  0
 22 58  1  0  0  0
 24 25  2  0  0  0
 24 59  1  0  0  0
 25 60  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 28 61  1  0  0  0
 29 30  1  0  0  0
 29 62  1  0  0  0
 29 63  1  0  0  0
 30 31  1  0  0  0
 30 39  1  0  0  0
 30 64  1  0  0  0
 31 32  1  0  0  0
 31 65  1  0  0  0
 31 66  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 67  1  0  0  0
 35 36  2  0  0  0
 35 68  1  0  0  0
 36 37  1  0  0  0
 36 69  1  0  0  0
 37 38  2  0  0  0
 37 70  1  0  0  0
 38 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3586023

>  <PubChem CID>
122180017

>  <Formula>
C30H31N5O4

>  <Molecular Weight>
525.609000

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

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCN1C=C(C=N1)C2=CC(=C(N=C2)NCC3=CC4=C(CCO4)C=C3)C(=O)NCC5COC6=CC=CC=C6O5

>  <Isomeric SMILES>
CCCN1C=C(C=N1)C2=CC(=C(N=C2)NCC3=CC4=C(CCO4)C=C3)C(=O)NCC5COC6=CC=CC=C6O5

>  <InChI Std. ID>
InChI=1S/C30H31N5O4/c1-2-10-35-18-23(16-34-35)22-13-25(30(36)33-17-24-19-38-26-5-3-4-6-27(26)39-24)29(32-15-22)31-14-20-7-8-21-9-11-37-28(21)12-20/h3-8,12-13,15-16,18,24H,2,9-11,14,17,19H2,1H3,(H,31,32)(H,33,36)

>  <InChI Key>
VKOVVORYWOMNDQ-UHFFFAOYSA-N

