
 MLS001197120

 50 53  0  0  0  0  0  0  0  0999 V2000
    4.0319    1.1229    1.1205 C   0  0  0  0  0
    5.0550    0.7218    0.0980 C   0  0  0  0  0
    5.8240    1.6928   -0.5540 C   0  0  0  0  0
    6.8030    1.3185   -1.4739 C   0  0  0  0  0
    7.0190   -0.0310   -1.7542 C   0  0  0  0  0
    6.2589   -1.0184   -1.1140 C   0  0  0  0  0
    5.2947   -0.6354   -0.1684 C   0  0  0  0  0
    6.5400   -2.4505   -1.4485 C   0  0  0  0  0
    7.6517   -2.7386   -1.8781 O   0  0  0  0  0
    5.4874   -3.3282   -1.2521 N   0  0  0  0  0
    5.4899   -4.7299   -1.4239 C   0  0  0  0  0
    6.5729   -5.4600   -1.9207 C   0  0  0  0  0
    6.4995   -6.8549   -2.0390 C   0  0  0  0  0
    5.3381   -7.5330   -1.6196 C   0  0  0  0  0
    4.2523   -6.8046   -1.1407 C   0  0  0  0  0
    4.3243   -5.4116   -1.0557 C   0  0  0  0  0
    5.3449   -8.9402   -1.7061 N   0  0  0  0  0
    4.5300   -9.8322   -1.0391 C   0  0  0  0  0
    3.6305   -9.5240   -0.2614 O   0  0  0  0  0
    4.8934  -11.2144   -1.2813 C   0  0  0  0  0
    4.6467  -12.3568   -0.5427 C   0  0  0  0  0
    5.2443  -13.4377   -1.2394 C   0  0  0  0  0
    5.3773  -14.8205   -1.0272 C   0  0  0  0  0
    6.0377  -15.5892   -1.9968 C   0  0  0  0  0
    6.5528  -15.0000   -3.1550 C   0  0  0  0  0
    6.4443  -13.6233   -3.3760 C   0  0  0  0  0
    5.7936  -12.8856   -2.3904 C   0  0  0  0  0
    5.6068  -11.5373   -2.4072 O   0  0  0  0  0
    7.5076   -7.6596   -2.5214 O   0  0  0  0  0
    8.7205   -7.0197   -2.9021 C   0  0  0  0  0
    3.6724    2.1414    0.9394 H   0  0  0  0  0
    4.4652    1.0756    2.1240 H   0  0  0  0  0
    3.1614    0.4598    1.0755 H   0  0  0  0  0
    5.6715    2.7494   -0.3424 H   0  0  0  0  0
    7.4023    2.0777   -1.9706 H   0  0  0  0  0
    7.7879   -0.3117   -2.4716 H   0  0  0  0  0
    4.7378   -1.3785    0.3952 H   0  0  0  0  0
    4.6039   -2.9349   -0.9606 H   0  0  0  0  0
    7.4755   -4.9417   -2.2162 H   0  0  0  0  0
    3.3295   -7.2922   -0.8396 H   0  0  0  0  0
    3.4575   -4.8756   -0.6781 H   0  0  0  0  0
    6.1528   -9.3353   -2.1797 H   0  0  0  0  0
    4.1121  -12.3903    0.3972 H   0  0  0  0  0
    4.9767  -15.2887   -0.1329 H   0  0  0  0  0
    6.1459  -16.6612   -1.8455 H   0  0  0  0  0
    7.0501  -15.6218   -3.8967 H   0  0  0  0  0
    6.8405  -13.1503   -4.2665 H   0  0  0  0  0
    9.2022   -6.5469   -2.0398 H   0  0  0  0  0
    8.5541   -6.3009   -3.7110 H   0  0  0  0  0
    9.3982   -7.7910   -3.2805 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  2  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 37  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 13 14  2  0  0  0
 13 29  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 40  1  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 28  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 22 27  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 44  1  0  0  0
 24 25  2  0  0  0
 24 45  1  0  0  0
 25 26  1  0  0  0
 25 46  1  0  0  0
 26 27  2  0  0  0
 26 47  1  0  0  0
 27 28  1  0  0  0
 29 30  1  0  0  0
 30 48  1  0  0  0
 30 49  1  0  0  0
 30 50  1  0  0  0
M  END

>  <Chemical Name>
MLS001197120

>  <PubChem CID>
3962444

>  <Formula>
C24H20N2O4

>  <Molecular Weight>
400.434000

>  <IUPAC Name>
N-[2-methoxy-4-[(3-methylbenzoyl)amino]phenyl]-1-benzofuran-2-carboxamide

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC=CC(=C1)C(=O)NC2=CC(=C(C=C2)NC(=O)C3=CC4=CC=CC=C4O3)OC

>  <Isomeric SMILES>
CC1=CC=CC(=C1)C(=O)NC2=CC(=C(C=C2)NC(=O)C3=CC4=CC=CC=C4O3)OC

>  <InChI Std. ID>
InChI=1S/C24H20N2O4/c1-15-6-5-8-17(12-15)23(27)25-18-10-11-19(21(14-18)29-2)26-24(28)22-13-16-7-3-4-9-20(16)30-22/h3-14H,1-2H3,(H,25,27)(H,26,28)

>  <InChI Key>
CCNCCGSRFQMVNQ-UHFFFAOYSA-N

