
 SMR000046468

 60 63  0  0  0  0  0  0  0  0999 V2000
    1.3037   -1.8732    1.0234 C   0  0  0  0  0
    2.7176   -2.0557    0.5561 C   0  0  0  0  0
    3.3181   -3.3203    0.5329 C   0  0  0  0  0
    4.6332   -3.4777    0.0719 C   0  0  0  0  0
    5.3649   -2.3737   -0.3672 C   0  0  0  0  0
    4.7469   -1.1192   -0.3888 C   0  0  0  0  0
    3.4364   -0.9617    0.0706 C   0  0  0  0  0
    6.6538   -2.6189   -0.7889 O   0  0  0  0  0
    7.5437   -1.5326   -0.5318 C   0  0  0  0  0
    8.8965   -1.7870   -1.1028 C   0  0  0  0  0
    9.6095   -0.8243   -1.6570 N   0  0  0  0  0
   10.8263   -1.3240   -1.9937 N   0  0  0  0  0
   10.8575   -2.5867   -1.6433 C   0  0  0  0  0
    9.6543   -2.9429   -1.0827 N   0  0  0  0  0
    9.2842   -4.2284   -0.5240 C   0  0  0  0  0
    8.7475   -5.1596   -1.5523 C   0  0  0  0  0
    8.9716   -5.3547   -2.9019 C   0  0  0  0  0
    8.1591   -6.4450   -3.2947 C   0  0  0  0  0
    7.4903   -6.8499   -2.1650 C   0  0  0  0  0
    7.8425   -6.0811   -1.1030 O   0  0  0  0  0
   12.2361   -3.6120   -1.9024 S   0  0  0  0  0
   13.2829   -2.3865   -2.7551 C   0  0  0  0  0
   14.6470   -2.9163   -3.1337 C   0  0  0  0  0
   15.6576   -2.5425   -2.5382 O   0  0  0  0  0
   14.6341   -3.7570   -4.2261 N   0  0  0  0  0
   15.7392   -4.1236   -5.0280 C   0  0  0  0  0
   15.5865   -5.2425   -5.8692 C   0  0  0  0  0
   16.6422   -5.6296   -6.6988 C   0  0  0  0  0
   17.8271   -4.8889   -6.7235 C   0  0  0  0  0
   17.9694   -3.7468   -5.9294 C   0  0  0  0  0
   16.9282   -3.3851   -5.0638 C   0  0  0  0  0
   19.2377   -2.9459   -5.9821 C   0  0  0  0  0
   14.3737   -5.8848   -5.7784 O   0  0  0  0  0
   14.1720   -7.0045   -6.6309 C   0  0  0  0  0
    0.6135   -1.9664    0.1794 H   0  0  0  0  0
    1.1704   -0.8851    1.4786 H   0  0  0  0  0
    1.0421   -2.6167    1.7825 H   0  0  0  0  0
    2.7661   -4.1927    0.8752 H   0  0  0  0  0
    5.0849   -4.4666    0.0654 H   0  0  0  0  0
    5.2390   -0.2351   -0.7779 H   0  0  0  0  0
    2.9809    0.0263    0.0399 H   0  0  0  0  0
    7.6233   -1.3488    0.5457 H   0  0  0  0  0
    7.1932   -0.6237   -1.0323 H   0  0  0  0  0
    8.5504   -4.0561    0.2707 H   0  0  0  0  0
   10.1676   -4.6631   -0.0440 H   0  0  0  0  0
    9.6402   -4.7849   -3.5326 H   0  0  0  0  0
    8.0728   -6.8822   -4.2795 H   0  0  0  0  0
    6.7700   -7.6302   -1.9614 H   0  0  0  0  0
   13.4362   -1.5186   -2.1039 H   0  0  0  0  0
   12.7836   -2.0413   -3.6676 H   0  0  0  0  0
   13.7827   -4.2764   -4.4181 H   0  0  0  0  0
   16.5801   -6.5014   -7.3410 H   0  0  0  0  0
   18.6394   -5.2036   -7.3761 H   0  0  0  0  0
   17.0456   -2.4962   -4.4483 H   0  0  0  0  0
   19.0763   -1.9228   -5.6261 H   0  0  0  0  0
   19.6045   -2.8748   -7.0121 H   0  0  0  0  0
   20.0072   -3.4163   -5.3634 H   0  0  0  0  0
   13.1929   -7.4309   -6.3928 H   0  0  0  0  0
   14.9208   -7.7839   -6.4566 H   0  0  0  0  0
   14.1574   -6.6941   -7.6804 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  4  5  2  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 14  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 21  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 18 19  2  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 22 50  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 51  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 33  1  0  0  0
 28 29  2  0  0  0
 28 52  1  0  0  0
 29 30  1  0  0  0
 29 53  1  0  0  0
 30 31  2  0  0  0
 30 32  1  0  0  0
 31 54  1  0  0  0
 32 55  1  0  0  0
 32 56  1  0  0  0
 32 57  1  0  0  0
 33 34  1  0  0  0
 34 58  1  0  0  0
 34 59  1  0  0  0
 34 60  1  0  0  0
M  END

>  <Chemical Name>
SMR000046468

>  <PubChem CID>
665419

>  <Formula>
C25H26N4O4S

>  <Molecular Weight>
478.567000

>  <IUPAC Name>
2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC=C(C=C1)OCC2=NN=C(N2CC3=CC=CO3)SCC(=O)NC4=C(C=CC(=C4)C)OC

>  <Isomeric SMILES>
CC1=CC=C(C=C1)OCC2=NN=C(N2CC3=CC=CO3)SCC(=O)NC4=C(C=CC(=C4)C)OC

>  <InChI Std. ID>
InChI=1S/C25H26N4O4S/c1-17-6-9-19(10-7-17)33-15-23-27-28-25(29(23)14-20-5-4-12-32-20)34-16-24(30)26-21-13-18(2)8-11-22(21)31-3/h4-13H,14-16H2,1-3H3,(H,26,30)

>  <InChI Key>
ACZVFGLWHWHMHB-UHFFFAOYSA-N

