
 CHEMBL276615

 46 50  0  0  0  0  0  0  0  0999 V2000
    1.0175    0.0499   -0.3864 C   0  0  0  0  0
    2.3449    0.0889    0.1304 O   0  0  0  0  0
    2.9557    1.3150    0.0821 C   0  0  0  0  0
    4.3547    1.2792    0.0178 C   0  0  0  0  0
    5.0843    2.4840   -0.1047 C   0  0  0  0  0
    4.4177    3.7119   -0.0491 C   0  0  0  0  0
    3.0083    3.7248    0.0706 C   0  0  0  0  0
    2.2887    2.5296    0.1258 C   0  0  0  0  0
    5.3956    4.7497   -0.1341 C   0  0  0  0  0
    6.6239    4.1403   -0.3662 C   0  0  0  0  0
    6.4537    2.7623   -0.1962 N   0  0  0  0  0
    7.5207    1.8131   -0.0531 C   0  0  0  0  0
    7.4206    0.5201   -0.5777 C   0  0  0  0  0
    8.4511   -0.4042   -0.3769 C   0  0  0  0  0
    9.5960   -0.0393    0.3282 C   0  0  0  0  0
    9.7149    1.2515    0.8349 C   0  0  0  0  0
    8.6808    2.1730    0.6532 C   0  0  0  0  0
    7.8689    4.7301   -0.7790 C   0  0  0  0  0
    8.5968    4.3774   -1.6915 O   0  0  0  0  0
    8.2103    5.7763   -0.0023 O   0  0  0  0  0
    5.1362    6.1886   -0.1015 C   0  0  0  0  0
    4.3629    6.7118    0.9500 C   0  0  0  0  0
    4.0470    8.0534    0.9271 C   0  0  0  0  0
    4.4946    8.8844   -0.0702 C   0  0  0  0  0
    5.2765    8.4171   -1.1039 C   0  0  0  0  0
    5.5841    7.0500   -1.1265 C   0  0  0  0  0
    4.0632   10.1640    0.0892 O   0  0  0  0  0
    3.2433   10.0286    1.2692 C   0  0  0  0  0
    3.2689    8.7017    1.8348 O   0  0  0  0  0
    0.7326   -1.0005   -0.4988 H   0  0  0  0  0
    0.9580    0.5187   -1.3753 H   0  0  0  0  0
    0.3118    0.5128    0.3104 H   0  0  0  0  0
    4.8434    0.3123    0.0545 H   0  0  0  0  0
    2.4705    4.6688    0.1113 H   0  0  0  0  0
    1.2100    2.5864    0.2251 H   0  0  0  0  0
    6.5757    0.2151   -1.1874 H   0  0  0  0  0
    8.3630   -1.4098   -0.7809 H   0  0  0  0  0
   10.3961   -0.7591    0.4796 H   0  0  0  0  0
   10.6079    1.5398    1.3837 H   0  0  0  0  0
    8.7906    3.1519    1.1126 H   0  0  0  0  0
    9.0521    6.0820   -0.3970 H   0  0  0  0  0
    3.9979    6.0836    1.7562 H   0  0  0  0  0
    5.6236    9.0834   -1.8852 H   0  0  0  0  0
    6.1643    6.6615   -1.9599 H   0  0  0  0  0
    3.5927   10.7394    2.0263 H   0  0  0  0  0
    2.2080   10.2773    1.0057 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
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5 11  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 34  1  0  0  0
  8 35  1  0  0  0
  9 10  2  0  0  0
  9 21  1  0  0  0
 10 11  1  0  0  0
 10 18  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 14 15  2  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 16 17  2  0  0  0
 16 39  1  0  0  0
 17 40  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 41  1  0  0  0
 21 26  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 42  1  0  0  0
 23 29  1  0  0  0
 23 24  2  0  0  0
 24 27  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 43  1  0  0  0
 26 44  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 45  1  0  0  0
 28 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL276615

>  <PubChem CID>
44266621

>  <Formula>
C23H17NO5

>  <Molecular Weight>
387.391000

>  <IUPAC Name>
3-(1,3-benzodioxol-5-yl)-6-methoxy-1-phenylindole-2-carboxylic acid

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC2=C(C=C1)C(=C(N2C3=CC=CC=C3)C(=O)O)C4=CC5=C(C=C4)OCO5

>  <Isomeric SMILES>
COC1=CC2=C(C=C1)C(=C(N2C3=CC=CC=C3)C(=O)O)C4=CC5=C(C=C4)OCO5

>  <InChI Std. ID>
InChI=1S/C23H17NO5/c1-27-16-8-9-17-18(12-16)24(15-5-3-2-4-6-15)22(23(25)26)21(17)14-7-10-19-20(11-14)29-13-28-19/h2-12H,13H2,1H3,(H,25,26)

>  <InChI Key>
BLTDJTIBJOLYTK-UHFFFAOYSA-N

