
 SMR000131465

 53 56  0  0  0  0  0  0  0  0999 V2000
    0.0770   -2.7994   -0.6023 C   0  0  0  0  0
    0.6175   -2.2636   -1.9240 C   0  0  0  0  0
    1.5586   -1.0628   -1.8616 C   0  0  0  0  0
    2.6487   -1.1537   -0.7946 C   0  0  0  0  0
    2.4000   -0.2914    0.4518 C   0  0  0  0  0
    1.2383   -0.7403    1.3607 C   0  0  0  0  0
   -0.1568   -0.5717    0.7482 C   0  0  0  0  0
   -0.8032   -1.8437    0.1959 C   0  0  0  0  0
    3.6433   -0.2529    1.2254 N   0  0  0  0  0
    4.1919    0.9214    1.7053 C   0  0  0  0  0
    3.6480    2.0164    1.5612 O   0  0  0  0  0
    5.4462    0.7540    2.5858 C   0  0  0  0  0
    5.0883    0.2614    3.9624 C   0  0  0  0  0
    4.2033    0.7919    4.8869 C   0  0  0  0  0
    4.0509    0.1222    6.1096 C   0  0  0  0  0
    4.7806   -1.0445    6.3929 C   0  0  0  0  0
    5.6723   -1.5720    5.4579 C   0  0  0  0  0
    5.7970   -0.9006    4.2549 C   0  0  0  0  0
    6.6402   -1.2315    3.1032 C   0  0  0  0  0
    7.4337   -2.1518    3.0644 O   0  0  0  0  0
    6.3676   -0.2939    2.1266 N   0  0  0  0  0
    7.2176   -0.1052    0.9634 C   0  0  0  0  0
    8.2638    0.9115    1.2567 C   0  0  0  0  0
    9.3000    0.9768    2.1669 C   0  0  0  0  0
    9.9338    2.2262    1.9637 C   0  0  0  0  0
    9.2521    2.8389    0.9389 C   0  0  0  0  0
    8.2335    2.0517    0.5066 O   0  0  0  0  0
   -0.5323   -3.6827   -0.8379 H   0  0  0  0  0
    0.8922   -3.1795    0.0214 H   0  0  0  0  0
   -0.2204   -2.0167   -2.5877 H   0  0  0  0  0
    1.1549   -3.0859   -2.4148 H   0  0  0  0  0
    2.0500   -0.9965   -2.8418 H   0  0  0  0  0
    0.9919   -0.1310   -1.7738 H   0  0  0  0  0
    2.8590   -2.1930   -0.5155 H   0  0  0  0  0
    3.5783   -0.7907   -1.2565 H   0  0  0  0  0
    2.1898    0.7332    0.1200 H   0  0  0  0  0
    1.3950   -1.7629    1.7241 H   0  0  0  0  0
    1.2676   -0.1112    2.2620 H   0  0  0  0  0
   -0.8288   -0.2007    1.5348 H   0  0  0  0  0
   -0.1605    0.2191   -0.0085 H   0  0  0  0  0
   -1.2082   -2.4091    1.0458 H   0  0  0  0  0
   -1.6727   -1.5593   -0.4105 H   0  0  0  0  0
    4.0705   -1.1284    1.5099 H   0  0  0  0  0
    5.9874    1.7042    2.6505 H   0  0  0  0  0
    3.6368    1.6913    4.6731 H   0  0  0  0  0
    3.3573    0.5168    6.8489 H   0  0  0  0  0
    4.6480   -1.5417    7.3512 H   0  0  0  0  0
    6.2450   -2.4700    5.6587 H   0  0  0  0  0
    6.5909    0.1961    0.1183 H   0  0  0  0  0
    7.6990   -1.0564    0.7095 H   0  0  0  0  0
    9.5555    0.2155    2.8921 H   0  0  0  0  0
   10.7831    2.6307    2.4963 H   0  0  0  0  0
    9.3590    3.7866    0.4295 H   0  0  0  0  0
  1  8  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 21  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 15 16  2  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 17 18  2  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
 19 21  1  0  0  0
 19 20  2  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 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 24 51  1  0  0  0
 25 26  2  0  0  0
 25 52  1  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
M  END

>  <Chemical Name>
SMR000131465

>  <PubChem CID>
4516225

>  <Formula>
C22H26N2O3

>  <Molecular Weight>
366.461000

>  <IUPAC Name>
N-cyclooctyl-2-(furan-2-ylmethyl)-3-oxo-1H-isoindole-1-carboxamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CCCC(CCC1)NC(=O)C2C3=CC=CC=C3C(=O)N2CC4=CC=CO4

>  <Isomeric SMILES>
C1CCCC(CCC1)NC(=O)C2C3=CC=CC=C3C(=O)N2CC4=CC=CO4

>  <InChI Std. ID>
InChI=1S/C22H26N2O3/c25-21(23-16-9-4-2-1-3-5-10-16)20-18-12-6-7-13-19(18)22(26)24(20)15-17-11-8-14-27-17/h6-8,11-14,16,20H,1-5,9-10,15H2,(H,23,25)

>  <InChI Key>
CZHKNIVNMCJKFB-UHFFFAOYSA-N

