
 CAY10583

 54 56  0  0  0  0  0  0  0  0999 V2000
    2.5207    7.3386   -2.2355 C   0  0  0  0  0
    2.6711    6.6837   -0.8725 C   0  0  0  0  0
    3.6772    5.5302   -0.8984 C   0  0  0  0  0
    3.8342    4.9261    0.4947 C   0  0  0  0  0
    4.6922    3.6657    0.5362 C   0  0  0  0  0
    4.1480    2.5941    0.8315 O   0  0  0  0  0
    6.0430    3.7409    0.2074 N   0  0  0  0  0
    6.8330    2.4967    0.2672 C   0  0  0  0  0
    6.9283    1.7524   -1.0460 C   0  0  0  0  0
    7.9949    1.9843   -1.9162 C   0  0  0  0  0
    8.0589    1.3418   -3.1561 C   0  0  0  0  0
    7.1066    0.3829   -3.5520 C   0  0  0  0  0
    6.0787    0.1091   -2.6338 C   0  0  0  0  0
    5.9705    0.8048   -1.4174 C   0  0  0  0  0
    7.2357   -0.3069   -4.8677 C   0  0  0  0  0
    8.5355   -0.6252   -5.3398 C   0  0  0  0  0
    8.7598   -1.2517   -6.5702 C   0  0  0  0  0
    7.6868   -1.6175   -7.3677 C   0  0  0  0  0
    6.3908   -1.3483   -6.9322 C   0  0  0  0  0
    6.1629   -0.6877   -5.7076 C   0  0  0  0  0
    4.7376   -0.4452   -5.4062 C   0  0  0  0  0
    3.8483   -1.2724   -5.4692 O   0  0  0  0  0
    4.4912    0.8489   -5.1544 O   0  0  0  0  0
    6.7954    4.9486    0.1851 C   0  0  0  0  0
    6.8201    5.8095    1.2869 C   0  0  0  0  0
    7.6282    6.9506    1.2729 C   0  0  0  0  0
    8.4282    7.2307    0.1662 C   0  0  0  0  0
    8.4102    6.3794   -0.9345 C   0  0  0  0  0
    7.5926    5.2483   -0.9250 C   0  0  0  0  0
    1.7972    8.1586   -2.1820 H   0  0  0  0  0
    2.1648    6.6198   -2.9800 H   0  0  0  0  0
    3.4743    7.7507   -2.5804 H   0  0  0  0  0
    1.6925    6.3155   -0.5426 H   0  0  0  0  0
    2.9926    7.4404   -0.1469 H   0  0  0  0  0
    4.6381    5.8980   -1.2712 H   0  0  0  0  0
    3.3423    4.7584   -1.6020 H   0  0  0  0  0
    2.8407    4.6387    0.8656 H   0  0  0  0  0
    4.2014    5.6649    1.2102 H   0  0  0  0  0
    6.4035    1.8275    1.0243 H   0  0  0  0  0
    7.8427    2.7217    0.6379 H   0  0  0  0  0
    8.7868    2.6787   -1.6464 H   0  0  0  0  0
    8.8813    1.6116   -3.8160 H   0  0  0  0  0
    5.3311   -0.6517   -2.8441 H   0  0  0  0  0
    5.1330    0.5863   -0.7552 H   0  0  0  0  0
    9.4113   -0.3910   -4.7363 H   0  0  0  0  0
    9.7772   -1.4581   -6.8946 H   0  0  0  0  0
    7.8533   -2.1100   -8.3209 H   0  0  0  0  0
    5.5493   -1.6424   -7.5565 H   0  0  0  0  0
    3.5277    0.8868   -4.9816 H   0  0  0  0  0
    6.2459    5.5864    2.1820 H   0  0  0  0  0
    7.6456    7.6141    2.1339 H   0  0  0  0  0
    9.0654    8.1116    0.1612 H   0  0  0  0  0
    9.0268    6.5955   -1.8034 H   0  0  0  0  0
    7.5560    4.6263   -1.8133 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 24  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 12  2  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 43  1  0  0  0
 14 44  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 17 18  2  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 19 20  2  0  0  0
 19 48  1  0  0  0
 20 21  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 49  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 26 27  2  0  0  0
 26 51  1  0  0  0
 27 28  1  0  0  0
 27 52  1  0  0  0
 28 29  2  0  0  0
 28 53  1  0  0  0
 29 54  1  0  0  0
M  END

>  <Chemical Name>
CAY10583

>  <PubChem CID>
51529932

>  <Formula>
C25H25NO3

>  <Molecular Weight>
387.479000

>  <IUPAC Name>
2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C(=O)O)C3=CC=CC=C3

>  <Isomeric SMILES>
CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C(=O)O)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C25H25NO3/c1-2-3-13-24(27)26(21-9-5-4-6-10-21)18-19-14-16-20(17-15-19)22-11-7-8-12-23(22)25(28)29/h4-12,14-17H,2-3,13,18H2,1H3,(H,28,29)

>  <InChI Key>
IUJTVDNJFPZYBL-UHFFFAOYSA-N

