
 SMR000019649

 62 65  0  0  0  0  0  0  0  0999 V2000
    5.1495   -1.0822    2.8779 C   0  0  0  0  0
    6.0895    0.1075    2.9243 C   0  0  0  0  0
    6.0856    0.8626    1.7038 O   0  0  0  0  0
    6.8205    0.3518    0.6829 C   0  0  0  0  0
    7.3075   -0.7726    0.6701 O   0  0  0  0  0
    7.0855    1.3772   -0.4043 C   0  0  0  0  0
    6.2855    2.6770   -0.2812 C   0  0  0  0  0
    6.6318    3.6310   -1.4241 C   0  0  0  0  0
    6.4304    3.0226   -2.7581 N   0  0  0  0  0
    7.2332    1.7873   -2.8727 C   0  0  0  0  0
    6.8352    0.7844   -1.7883 C   0  0  0  0  0
    6.6976    4.0400   -3.8275 C   0  0  0  0  0
    8.1657    4.4270   -3.9600 C   0  0  0  0  0
    9.1063    3.6646   -4.6516 C   0  0  0  0  0
   10.4338    3.9328   -4.6887 N   0  0  0  0  0
   10.8584    5.0161   -4.0058 C   0  0  0  0  0
   10.0166    5.8558   -3.3004 C   0  0  0  0  0
    8.6568    5.5586   -3.2852 C   0  0  0  0  0
    6.1096    3.6856   -5.2121 C   0  0  0  0  0
    5.1175    2.7368   -5.4649 C   0  0  0  0  0
    4.7955    2.5424   -7.1219 S   0  0  0  0  0
    5.7457    3.8751   -7.5541 C   0  0  0  0  0
    6.3418    4.4675   -6.4505 C   0  0  0  0  0
    7.1111    5.7548   -6.5495 C   0  0  0  0  0
    5.8053    4.2846   -8.9913 C   0  0  0  0  0
    4.4815    1.8868   -4.5736 N   0  0  0  0  0
    3.2665    1.2400   -4.7905 C   0  0  0  0  0
    2.4444    1.5568   -5.6441 O   0  0  0  0  0
    3.0066    0.1623   -3.8587 C   0  0  0  0  0
    1.8290   -0.4870   -3.5484 C   0  0  0  0  0
    2.1595   -1.5269   -2.6449 C   0  0  0  0  0
    3.5190   -1.4584   -2.4688 C   0  0  0  0  0
    4.0408   -0.4295   -3.1890 O   0  0  0  0  0
    5.1025   -1.5653    3.8588 H   0  0  0  0  0
    5.4828   -1.8269    2.1492 H   0  0  0  0  0
    4.1417   -0.7730    2.5855 H   0  0  0  0  0
    7.1119   -0.1994    3.1738 H   0  0  0  0  0
    5.7623    0.7939    3.7127 H   0  0  0  0  0
    8.1510    1.6256   -0.3075 H   0  0  0  0  0
    6.5155    3.1698    0.6720 H   0  0  0  0  0
    5.2082    2.4708   -0.2805 H   0  0  0  0  0
    6.0053    4.5252   -1.3205 H   0  0  0  0  0
    7.6737    3.9466   -1.2899 H   0  0  0  0  0
    7.0844    1.3136   -3.8491 H   0  0  0  0  0
    8.3050    1.9854   -2.7666 H   0  0  0  0  0
    5.7765    0.5290   -1.8788 H   0  0  0  0  0
    7.3947   -0.1477   -1.9270 H   0  0  0  0  0
    6.1346    4.9466   -3.5554 H   0  0  0  0  0
    8.8182    2.7744   -5.2049 H   0  0  0  0  0
   11.9301    5.1936   -4.0369 H   0  0  0  0  0
   10.4105    6.7122   -2.7647 H   0  0  0  0  0
    7.9830    6.1996   -2.7198 H   0  0  0  0  0
    8.1859    5.5905   -6.4485 H   0  0  0  0  0
    6.7732    6.4595   -5.7830 H   0  0  0  0  0
    6.9579    6.2435   -7.5178 H   0  0  0  0  0
    5.2601    5.2223   -9.1402 H   0  0  0  0  0
    5.3683    3.5330   -9.6579 H   0  0  0  0  0
    6.8443    4.4326   -9.3030 H   0  0  0  0  0
    4.8611    1.8549   -3.6370 H   0  0  0  0  0
    0.8529   -0.2399   -3.9467 H   0  0  0  0  0
    1.4925   -2.2496   -2.1950 H   0  0  0  0  0
    4.2327   -2.0398   -1.9000 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 10 45  1  0  0  0
 11 46  1  0  0  0
 11 47  1  0  0  0
 12 19  1  0  0  0
 12 13  1  0  0  0
 12 48  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 49  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 50  1  0  0  0
 17 18  2  0  0  0
 17 51  1  0  0  0
 18 52  1  0  0  0
 19 23  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 26  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 25  1  0  0  0
 23 24  1  0  0  0
 24 53  1  0  0  0
 24 54  1  0  0  0
 24 55  1  0  0  0
 25 56  1  0  0  0
 25 57  1  0  0  0
 25 58  1  0  0  0
 26 27  1  0  0  0
 26 59  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  2  0  0  0
 29 33  1  0  0  0
 30 31  1  0  0  0
 30 60  1  0  0  0
 31 32  2  0  0  0
 31 61  1  0  0  0
 32 33  1  0  0  0
 32 62  1  0  0  0
M  END

>  <Chemical Name>
SMR000019649

>  <PubChem CID>
3245442

>  <Formula>
C25H29N3O4S

>  <Molecular Weight>
467.584000

>  <IUPAC Name>
ethyl 1-[[2-(furan-2-carbonylamino)-4,5-dimethylthiophen-3-yl]-pyridin-3-ylmethyl]piperidine-4-carboxylate

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCOC(=O)C1CCN(CC1)C(C2=CN=CC=C2)C3=C(SC(=C3C)C)NC(=O)C4=CC=CO4

>  <Isomeric SMILES>
CCOC(=O)C1CCN(CC1)C(C2=CN=CC=C2)C3=C(SC(=C3C)C)NC(=O)C4=CC=CO4

>  <InChI Std. ID>
InChI=1S/C25H29N3O4S/c1-4-31-25(30)18-9-12-28(13-10-18)22(19-7-5-11-26-15-19)21-16(2)17(3)33-24(21)27-23(29)20-8-6-14-32-20/h5-8,11,14-15,18,22H,4,9-10,12-13H2,1-3H3,(H,27,29)

>  <InChI Key>
FYETUTFFCYTDPF-UHFFFAOYSA-N

