
 SCHEMBL3308986

 50 52  0  0  0  0  0  0  0  0999 V2000
    0.9531    0.0097    0.1604 C   0  0  0  0  0
    2.4735    0.0162    0.1466 C   0  0  0  0  0
    3.0274    1.4328    0.0000 C   0  0  0  0  0
    4.4714    1.4328    0.0000 C   0  0  0  0  0
    5.6615    1.4328    0.0000 C   0  0  0  0  0
    7.0950    1.3695    0.0990 C   0  0  0  0  0
    7.8947    2.5280    0.0202 C   0  0  0  0  0
    9.2812    2.4324    0.2215 C   0  0  0  0  0
    9.8766    1.2008    0.4828 C   0  0  0  0  0
    9.0922    0.0525    0.5536 C   0  0  0  0  0
    7.7025    0.1184    0.3600 C   0  0  0  0  0
    6.8934   -1.1434    0.5236 C   0  0  0  0  0
    7.3541    3.9005   -0.2020 C   0  0  0  0  0
    7.8909    4.8680    0.3271 O   0  0  0  0  0
    6.2805    4.0123   -1.0552 N   0  0  0  0  0
    5.6659    5.3107   -1.3986 C   0  0  0  0  0
    4.3199    5.0540   -2.1459 C   0  0  0  0  0
    3.3169    5.8683   -1.3955 C   0  0  0  0  0
    1.9694    6.0162   -1.6882 C   0  0  0  0  0
    1.1866    6.8078   -0.8457 C   0  0  0  0  0
    1.7551    7.4352    0.2716 C   0  0  0  0  0
    3.1123    7.2776    0.5575 C   0  0  0  0  0
    3.8814    6.4918   -0.2876 C   0  0  0  0  0
    5.3359    6.1682   -0.1411 C   0  0  0  0  0
    6.5756    6.0881   -2.3688 C   0  0  0  0  0
    6.4709    7.2629   -2.6884 O   0  0  0  0  0
    7.4863    5.3143   -3.0081 O   0  0  0  0  0
    0.5794   -1.0146    0.2561 H   0  0  0  0  0
    0.5502    0.4333   -0.7651 H   0  0  0  0  0
    0.5663    0.5923    1.0026 H   0  0  0  0  0
    2.8288   -0.6136   -0.6785 H   0  0  0  0  0
    2.8434   -0.4392    1.0738 H   0  0  0  0  0
    2.6561    2.0596    0.8194 H   0  0  0  0  0
    2.6552    1.8782   -0.9302 H   0  0  0  0  0
    9.9000    3.3276    0.1873 H   0  0  0  0  0
   10.9496    1.1393    0.6477 H   0  0  0  0  0
    9.5706   -0.8987    0.7808 H   0  0  0  0  0
    6.1348   -1.2337   -0.2602 H   0  0  0  0  0
    6.4077   -1.1512    1.5049 H   0  0  0  0  0
    7.5279   -2.0334    0.4503 H   0  0  0  0  0
    6.1294    3.2461   -1.6984 H   0  0  0  0  0
    4.0238    3.9995   -2.1067 H   0  0  0  0  0
    4.3536    5.3696   -3.1946 H   0  0  0  0  0
    1.5265    5.5287   -2.5508 H   0  0  0  0  0
    0.1280    6.9388   -1.0555 H   0  0  0  0  0
    1.1340    8.0469    0.9211 H   0  0  0  0  0
    3.5518    7.7577    1.4267 H   0  0  0  0  0
    5.4642    5.6074    0.7914 H   0  0  0  0  0
    5.9294    7.0870   -0.0912 H   0  0  0  0  0
    7.9724    5.9518   -3.5714 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  3  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
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  7  8  1  0  0  0
  7 13  1  0  0  0
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  9 10  1  0  0  0
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 15 16  1  0  0  0
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 27 50  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL3308986

>  <PubChem CID>
59314410

>  <Formula>
C23H23NO3

>  <Molecular Weight>
361.441000

>  <IUPAC Name>
2-[(3-methyl-2-pent-1-ynylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCC#CC1=C(C=CC=C1C)C(=O)NC2(CC3=CC=CC=C3C2)C(=O)O

>  <Isomeric SMILES>
CCCC#CC1=C(C=CC=C1C)C(=O)NC2(CC3=CC=CC=C3C2)C(=O)O

>  <InChI Std. ID>
InChI=1S/C23H23NO3/c1-3-4-5-12-19-16(2)9-8-13-20(19)21(25)24-23(22(26)27)14-17-10-6-7-11-18(17)15-23/h6-11,13H,3-4,14-15H2,1-2H3,(H,24,25)(H,26,27)

>  <InChI Key>
NDMFRTDXIQLEPH-UHFFFAOYSA-N

