
 MLS002161239

 42 44  0  0  0  0  0  0  0  0999 V2000
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    2.1358    0.2946   -2.2144 O   0  0  0  0  0
    2.7863    1.4237   -1.7906 C   0  0  0  0  0
    2.4715    2.2621   -0.7079 C   0  0  0  0  0
    3.2925    3.3670   -0.4371 C   0  0  0  0  0
    4.3904    3.6694   -1.2560 C   0  0  0  0  0
    4.6958    2.8443   -2.3359 C   0  0  0  0  0
    3.8941    1.7321   -2.5976 C   0  0  0  0  0
    5.2688    4.8300   -0.9648 C   0  0  0  0  0
    6.4356    4.9168   -1.3040 O   0  0  0  0  0
    4.5576    5.7687   -0.2913 O   0  0  0  0  0
    5.3478    6.7973    0.3089 C   0  0  0  0  0
    5.9224    6.3391    1.6521 C   0  0  0  0  0
    5.6700    5.2170    2.0972 O   0  0  0  0  0
    6.7379    7.2933    2.4097 C   0  0  0  0  0
    7.0200    8.6001    2.0473 C   0  0  0  0  0
    7.7976    9.1637    3.0247 N   0  0  0  0  0
    8.0353    8.2550    4.0269 C   0  0  0  0  0
    8.7700    8.3933    5.2109 C   0  0  0  0  0
    8.8497    7.2854    6.0591 C   0  0  0  0  0
    8.2187    6.0883    5.7341 C   0  0  0  0  0
    7.4867    5.9688    4.5475 C   0  0  0  0  0
    7.3881    7.0709    3.6706 C   0  0  0  0  0
    1.4081    1.9524    0.0985 O   0  0  0  0  0
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    5.5553    3.0538   -2.9686 H   0  0  0  0  0
    4.1373    1.0857   -3.4388 H   0  0  0  0  0
    4.6764    7.6427    0.4923 H   0  0  0  0  0
    6.1474    7.1307   -0.3616 H   0  0  0  0  0
    6.7375    9.1863    1.1828 H   0  0  0  0  0
    8.1501   10.1113    3.0189 H   0  0  0  0  0
    9.2648    9.3242    5.4679 H   0  0  0  0  0
    9.4145    7.3594    6.9856 H   0  0  0  0  0
    8.2931    5.2354    6.4044 H   0  0  0  0  0
    6.9994    5.0275    4.3046 H   0  0  0  0  0
   -0.2565    2.6879    1.0260 H   0  0  0  0  0
    0.5046    3.8305   -0.0899 H   0  0  0  0  0
    1.2474    3.4713    1.5167 H   0  0  0  0  0
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  9 10  2  0  0  0
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M  END

>  <Chemical Name>
MLS002161239

>  <PubChem CID>
2689697

>  <Formula>
C19H17NO5

>  <Molecular Weight>
339.347000

>  <IUPAC Name>
[2-(1H-indol-3-yl)-2-oxoethyl] 3,4-dimethoxybenzoate

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=C(C=C(C=C1)C(=O)OCC(=O)C2=CNC3=CC=CC=C32)OC

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)C(=O)OCC(=O)C2=CNC3=CC=CC=C32)OC

>  <InChI Std. ID>
InChI=1S/C19H17NO5/c1-23-17-8-7-12(9-18(17)24-2)19(22)25-11-16(21)14-10-20-15-6-4-3-5-13(14)15/h3-10,20H,11H2,1-2H3

>  <InChI Key>
ADHVSMMLXKWZCE-UHFFFAOYSA-N

