
 CHEMBL368270

 57 61  0  0  0  0  0  0  0  0999 V2000
    2.0307   -0.1232    2.7873 C   0  0  0  0  0
    3.1588    0.6519    3.1794 O   0  0  0  0  0
    3.6666    1.4954    2.2301 C   0  0  0  0  0
    4.9798    1.9208    2.4511 C   0  0  0  0  0
    5.6233    2.7716    1.5444 C   0  0  0  0  0
    4.9499    3.1995    0.3983 C   0  0  0  0  0
    3.6181    2.8041    0.2006 C   0  0  0  0  0
    2.9783    1.9592    1.1119 C   0  0  0  0  0
    5.5763    4.0458   -0.6570 C   0  0  0  0  0
    4.8930    4.5010   -1.5713 O   0  0  0  0  0
    7.0449    4.3533   -0.6333 C   0  0  0  0  0
    7.9195    3.3553   -0.9434 C   0  0  0  0  0
    9.3827    3.5239   -1.1602 C   0  0  0  0  0
   10.1969    4.2171   -0.2591 C   0  0  0  0  0
   11.5258    4.4154   -0.5775 C   0  0  0  0  0
   12.0933    3.8664   -1.7000 C   0  0  0  0  0
   11.3604    3.0889   -2.5644 C   0  0  0  0  0
    9.9931    2.9357   -2.2987 C   0  0  0  0  0
   13.4090    4.1823   -1.8239 O   0  0  0  0  0
   13.5741    5.0847   -0.7113 C   0  0  0  0  0
   12.4113    5.1554    0.1433 O   0  0  0  0  0
    7.4059    1.9700   -1.1489 C   0  0  0  0  0
    7.7647    0.9872   -0.5286 O   0  0  0  0  0
    6.5513    1.8858   -2.1798 O   0  0  0  0  0
    7.3040    5.8523   -0.5145 C   0  0  0  0  0
    7.0496    6.4578    0.8706 C   0  0  0  0  0
    8.1445    6.5762    1.7484 C   0  0  0  0  0
    7.9959    7.0467    3.0491 C   0  0  0  0  0
    6.7456    7.4410    3.5001 C   0  0  0  0  0
    5.6385    7.4069    2.6465 C   0  0  0  0  0
    4.4013    7.8717    3.1212 C   0  0  0  0  0
    3.2810    7.8987    2.2968 C   0  0  0  0  0
    3.3896    7.4639    0.9853 C   0  0  0  0  0
    4.6150    6.9930    0.5015 C   0  0  0  0  0
    5.7730    6.9298    1.3115 C   0  0  0  0  0
    1.8263   -0.8440    3.5850 H   0  0  0  0  0
    2.2365   -0.6884    1.8715 H   0  0  0  0  0
    1.1410    0.5031    2.6717 H   0  0  0  0  0
    5.5145    1.5716    3.3323 H   0  0  0  0  0
    6.6459    3.0699    1.7528 H   0  0  0  0  0
    3.0691    3.1500   -0.6744 H   0  0  0  0  0
    1.9455    1.6895    0.9208 H   0  0  0  0  0
    9.8106    4.5921    0.6748 H   0  0  0  0  0
   11.8213    2.6278   -3.4297 H   0  0  0  0  0
    9.4022    2.3468   -2.9984 H   0  0  0  0  0
   14.4305    4.7573   -0.1113 H   0  0  0  0  0
   13.7838    6.0884   -1.1035 H   0  0  0  0  0
    6.2983    0.9407   -2.2165 H   0  0  0  0  0
    6.7046    6.3915   -1.2585 H   0  0  0  0  0
    8.3305    6.0935   -0.8128 H   0  0  0  0  0
    9.1494    6.3363    1.4213 H   0  0  0  0  0
    8.8593    7.1174    3.7058 H   0  0  0  0  0
    6.6491    7.8081    4.5194 H   0  0  0  0  0
    4.3030    8.2328    4.1429 H   0  0  0  0  0
    2.3330    8.2704    2.6756 H   0  0  0  0  0
    2.5261    7.4946    0.3265 H   0  0  0  0  0
    4.6449    6.6960   -0.5430 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  6  2  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8 42  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 25  1  0  0  0
 11 12  2  0  0  0
 12 22  1  0  0  0
 12 13  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 15 21  1  0  0  0
 15 16  2  0  0  0
 16 19  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 44  1  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 20 47  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 48  1  0  0  0
 25 26  1  0  0  0
 25 49  1  0  0  0
 25 50  1  0  0  0
 26 27  2  0  0  0
 26 35  1  0  0  0
 27 28  1  0  0  0
 27 51  1  0  0  0
 28 29  2  0  0  0
 28 52  1  0  0  0
 29 30  1  0  0  0
 29 53  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 54  1  0  0  0
 32 33  2  0  0  0
 32 55  1  0  0  0
 33 34  1  0  0  0
 33 56  1  0  0  0
 34 35  2  0  0  0
 34 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL368270

>  <PubChem CID>
10504389

>  <Formula>
C29H22O6

>  <Molecular Weight>
466.489000

>  <IUPAC Name>
(Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-3-(naphthalen-1-ylmethyl)-4-oxobut-2-enoic acid

>  <XlogP>
6.000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=C(C=C1)C(=O)C(=C(C2=CC3=C(C=C2)OCO3)C(=O)O)CC4=CC=CC5=CC=CC=C54

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C(=O)/C(=C(/C2=CC3=C(C=C2)OCO3)\C(=O)O)/CC4=CC=CC5=CC=CC=C54

>  <InChI Std. ID>
InChI=1S/C29H22O6/c1-33-22-12-9-19(10-13-22)28(30)24(15-20-7-4-6-18-5-2-3-8-23(18)20)27(29(31)32)21-11-14-25-26(16-21)35-17-34-25/h2-14,16H,15,17H2,1H3,(H,31,32)/b27-24-

>  <InChI Key>
AQOCTSUNFMASEP-PNHLSOANSA-N

