
 CHEMBL482698

 46 48  0  0  0  0  0  0  0  0999 V2000
    4.3144    0.2324    0.4548 C   0  0  0  0  0
    2.8044    0.2023    0.3120 C   0  0  0  0  0
    2.3046   -1.2302    0.1266 C   0  0  0  0  0
    2.9662   -2.2596    1.0278 C   0  0  0  0  0
    4.0779   -1.9569    1.7418 C   0  0  0  0  0
    4.7478   -0.6014    1.6566 C   0  0  0  0  0
    4.7876   -2.8767    2.6742 C   0  0  0  0  0
    5.7270   -2.5696    3.3883 O   0  0  0  0  0
    4.3279   -4.1430    2.6785 O   0  0  0  0  0
    2.3704   -3.5089    1.1235 N   0  0  0  0  0
    1.2980   -4.0054    0.4044 C   0  0  0  0  0
    0.7400   -3.4478   -0.5358 O   0  0  0  0  0
    0.8156   -5.3523    0.8996 C   0  0  0  0  0
    1.7736   -6.4828    0.5329 C   0  0  0  0  0
    1.3273   -7.8803    0.9134 C   0  0  0  0  0
    0.1097   -8.1560    1.5549 C   0  0  0  0  0
   -0.2735   -9.4693    1.8776 C   0  0  0  0  0
    0.5847  -10.5416    1.5535 C   0  0  0  0  0
    1.8041  -10.2695    0.9167 C   0  0  0  0  0
    2.1682   -8.9569    0.6005 C   0  0  0  0  0
    0.1968  -11.8527    1.8756 C   0  0  0  0  0
   -1.0212  -12.0902    2.5054 C   0  0  0  0  0
   -1.8739  -11.0439    2.8258 C   0  0  0  0  0
   -1.4996   -9.7351    2.5126 C   0  0  0  0  0
   -1.3466  -13.3831    2.7942 O   0  0  0  0  0
    4.6619    1.2647    0.5750 H   0  0  0  0  0
    4.7805   -0.1589   -0.4581 H   0  0  0  0  0
    2.4914    0.8152   -0.5413 H   0  0  0  0  0
    2.3412    0.6420    1.2051 H   0  0  0  0  0
    2.4686   -1.5262   -0.9172 H   0  0  0  0  0
    1.2229   -1.2097    0.3048 H   0  0  0  0  0
    4.5235   -0.0482    2.5787 H   0  0  0  0  0
    5.8381   -0.7145    1.6074 H   0  0  0  0  0
    4.9385   -4.5836    3.3096 H   0  0  0  0  0
    2.8150   -4.1479    1.7835 H   0  0  0  0  0
   -0.1730   -5.5245    0.4569 H   0  0  0  0  0
    0.6747   -5.2916    1.9856 H   0  0  0  0  0
    2.7456   -6.3017    1.0101 H   0  0  0  0  0
    1.9458   -6.4620   -0.5520 H   0  0  0  0  0
   -0.5705   -7.3480    1.8121 H   0  0  0  0  0
    2.4797  -11.0813    0.6554 H   0  0  0  0  0
    3.1187   -8.7823    0.0994 H   0  0  0  0  0
    0.8395  -12.6957    1.6361 H   0  0  0  0  0
   -2.8278  -11.2189    3.3153 H   0  0  0  0  0
   -2.1745   -8.9205    2.7649 H   0  0  0  0  0
   -2.2175  -13.3947    3.2245 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  2  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  6 32  1  0  0  0
  6 33  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 17 24  1  0  0  0
 17 18  2  0  0  0
 18 21  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 41  1  0  0  0
 20 42  1  0  0  0
 21 22  2  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 44  1  0  0  0
 24 45  1  0  0  0
 25 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL482698

>  <PubChem CID>
15986755

>  <Formula>
C20H21NO4

>  <Molecular Weight>
339.391000

>  <IUPAC Name>
2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]cyclohexene-1-carboxylic acid

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CCC(=C(C1)C(=O)O)NC(=O)CCC2=CC3=C(C=C2)C=C(C=C3)O

>  <Isomeric SMILES>
C1CCC(=C(C1)C(=O)O)NC(=O)CCC2=CC3=C(C=C2)C=C(C=C3)O

>  <InChI Std. ID>
InChI=1S/C20H21NO4/c22-16-9-8-14-11-13(5-7-15(14)12-16)6-10-19(23)21-18-4-2-1-3-17(18)20(24)25/h5,7-9,11-12,22H,1-4,6,10H2,(H,21,23)(H,24,25)

>  <InChI Key>
ALVRTKGVHQDHNJ-UHFFFAOYSA-N

