
 CHEMBL361664

 81 84  0  0  0  0  0  0  0  0999 V2000
    8.8410   -2.2405   -0.6894 C   0  0  0  0  0
    8.1622   -2.3226    0.6754 C   0  0  0  0  0
    8.5390   -1.1171    1.5332 C   0  0  0  0  0
    6.6392   -2.5498    0.6023 C   0  0  0  0  0
    5.7589   -1.4484   -0.0159 C   0  0  0  0  0
    5.9099   -1.3334   -1.5432 C   0  0  0  0  0
    6.1811   -2.2950   -2.2545 O   0  0  0  0  0
    5.5948   -0.0837   -2.0380 N   0  0  0  0  0
    5.7165    0.2887   -3.4360 C   0  0  0  0  0
    7.1428    0.2361   -3.9717 C   0  0  0  0  0
    6.9285    0.1194   -5.4702 C   0  0  0  0  0
    5.8208   -0.8320   -5.5643 N   0  0  0  0  0
    4.8973   -0.5275   -4.4551 C   0  0  0  0  0
    5.1525   -0.8452   -6.8658 C   0  0  0  0  0
    6.0525   -1.2528   -8.0146 C   0  0  0  0  0
    6.2221   -0.4082   -9.1190 C   0  0  0  0  0
    7.0316   -0.7968  -10.1898 C   0  0  0  0  0
    7.6708   -2.0378  -10.1869 C   0  0  0  0  0
    7.5173   -2.8808   -9.0874 C   0  0  0  0  0
    6.7123   -2.4903   -8.0096 C   0  0  0  0  0
    8.4339   -2.2935  -11.2927 O   0  0  0  0  0
    8.7527   -3.6651  -11.5508 C   0  0  0  0  0
    9.5168   -3.7102  -12.8722 C   0  0  0  0  0
    9.8348   -5.1310  -13.3475 C   0  0  0  0  0
   10.5887   -5.9592  -12.3913 N   0  0  0  0  0
   10.7359   -7.3190  -12.9217 C   0  0  0  0  0
   11.9120   -5.4025  -12.0992 C   0  0  0  0  0
    4.3641   -1.8273    0.1851 N   0  0  0  0  0
    3.3126   -0.9498    0.2673 C   0  0  0  0  0
    3.4600    0.2697    0.2738 O   0  0  0  0  0
    2.0413   -1.6388    0.3558 C   0  0  0  0  0
    0.7881   -1.2542    0.7932 C   0  0  0  0  0
   -0.0380   -2.4127    0.7412 C   0  0  0  0  0
   -1.3615   -2.7294    1.0944 C   0  0  0  0  0
   -1.8197   -4.0408    0.8850 C   0  0  0  0  0
   -0.9911   -5.0160    0.3234 C   0  0  0  0  0
    0.3271   -4.7214   -0.0329 C   0  0  0  0  0
    0.7558   -3.4194    0.2086 C   0  0  0  0  0
    2.0102   -2.9586   -0.0212 O   0  0  0  0  0
    8.5490   -3.0834   -1.3239 H   0  0  0  0  0
    9.9300   -2.2806   -0.5765 H   0  0  0  0  0
    8.6027   -1.3076   -1.2077 H   0  0  0  0  0
    8.5753   -3.2098    1.1754 H   0  0  0  0  0
    8.2010   -0.1774    1.0866 H   0  0  0  0  0
    9.6271   -1.0583    1.6502 H   0  0  0  0  0
    8.1039   -1.2009    2.5345 H   0  0  0  0  0
    6.2878   -2.7209    1.6303 H   0  0  0  0  0
    6.4589   -3.4978    0.0773 H   0  0  0  0  0
    5.9407   -0.4783    0.4583 H   0  0  0  0  0
    5.0989    0.5500   -1.4133 H   0  0  0  0  0
    5.3773    1.3323   -3.4895 H   0  0  0  0  0
    7.6907   -0.6368   -3.5978 H   0  0  0  0  0
    7.7161    1.1284   -3.7011 H   0  0  0  0  0
    6.6623    1.0978   -5.8894 H   0  0  0  0  0
    7.8333   -0.2454   -5.9666 H   0  0  0  0  0
    4.0469    0.0832   -4.7854 H   0  0  0  0  0
    4.4912   -1.4544   -4.0389 H   0  0  0  0  0
    4.7081    0.1371   -7.0745 H   0  0  0  0  0
    4.3207   -1.5618   -6.8424 H   0  0  0  0  0
    5.7266    0.5585   -9.1567 H   0  0  0  0  0
    7.1568   -0.1306  -11.0395 H   0  0  0  0  0
    8.0206   -3.8396   -9.0274 H   0  0  0  0  0
    6.6084   -3.1527   -7.1513 H   0  0  0  0  0
    7.8292   -4.2512  -11.6329 H   0  0  0  0  0
    9.3819   -4.0627  -10.7479 H   0  0  0  0  0
   10.4321   -3.1117  -12.7874 H   0  0  0  0  0
    8.9220   -3.2061  -13.6454 H   0  0  0  0  0
   10.3720   -5.0673  -14.3033 H   0  0  0  0  0
    8.8771   -5.6242  -13.5607 H   0  0  0  0  0
    9.7549   -7.7735  -13.0996 H   0  0  0  0  0
   11.2507   -7.9619  -12.1988 H   0  0  0  0  0
   11.3004   -7.3365  -13.8615 H   0  0  0  0  0
   11.8310   -4.4454  -11.5745 H   0  0  0  0  0
   12.5086   -5.2550  -13.0064 H   0  0  0  0  0
   12.4685   -6.0661  -11.4271 H   0  0  0  0  0
    4.1118   -2.7913   -0.0165 H   0  0  0  0  0
    0.5225   -0.2713    1.1572 H   0  0  0  0  0
   -2.0172   -1.9835    1.5334 H   0  0  0  0  0
   -2.8382   -4.3028    1.1663 H   0  0  0  0  0
   -1.3728   -6.0227    0.1662 H   0  0  0  0  0
    0.9887   -5.4641   -0.4627 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  4  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  3 44  1  0  0  0
  3 45  1  0  0  0
  3 46  1  0  0  0
  4  5  1  0  0  0
  4 47  1  0  0  0
  4 48  1  0  0  0
  5 28  1  0  0  0
  5  6  1  0  0  0
  5 49  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 50  1  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
  9 51  1  0  0  0
 10 11  1  0  0  0
 10 52  1  0  0  0
 10 53  1  0  0  0
 11 12  1  0  0  0
 11 54  1  0  0  0
 11 55  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 13 56  1  0  0  0
 13 57  1  0  0  0
 14 15  1  0  0  0
 14 58  1  0  0  0
 14 59  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 60  1  0  0  0
 17 18  2  0  0  0
 17 61  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 62  1  0  0  0
 20 63  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 64  1  0  0  0
 22 65  1  0  0  0
 23 24  1  0  0  0
 23 66  1  0  0  0
 23 67  1  0  0  0
 24 25  1  0  0  0
 24 68  1  0  0  0
 24 69  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
 26 70  1  0  0  0
 26 71  1  0  0  0
 26 72  1  0  0  0
 27 73  1  0  0  0
 27 74  1  0  0  0
 27 75  1  0  0  0
 28 29  1  0  0  0
 28 76  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 39  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 32 77  1  0  0  0
 33 38  1  0  0  0
 33 34  2  0  0  0
 34 35  1  0  0  0
 34 78  1  0  0  0
 35 36  2  0  0  0
 35 79  1  0  0  0
 36 37  1  0  0  0
 36 80  1  0  0  0
 37 38  2  0  0  0
 37 81  1  0  0  0
 38 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL361664

>  <PubChem CID>
10230399

>  <Formula>
C31H42N4O4

>  <Molecular Weight>
534.701000

>  <IUPAC Name>
N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)CC(C(=O)NC1CCN(C1)CC2=CC=C(C=C2)OCCCN(C)C)NC(=O)C3=CC4=CC=CC=C4O3

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@H]1CCN(C1)CC2=CC=C(C=C2)OCCCN(C)C)NC(=O)C3=CC4=CC=CC=C4O3

>  <InChI Std. ID>
InChI=1S/C31H42N4O4/c1-22(2)18-27(33-31(37)29-19-24-8-5-6-9-28(24)39-29)30(36)32-25-14-16-35(21-25)20-23-10-12-26(13-11-23)38-17-7-15-34(3)4/h5-6,8-13,19,22,25,27H,7,14-18,20-21H2,1-4H3,(H,32,36)(H,33,37)/t25-,27-/m0/s1

>  <InChI Key>
ACPARYNPKYAYQD-BDYUSTAISA-N

