
 CHEMBL1813121

 61 65  0  0  0  0  0  0  0  0999 V2000
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    3.6336   -1.8479    2.4734 C   0  0  0  0  0
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    5.8272  -11.5797   -2.5314 N   0  0  0  0  0
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    8.0754  -10.7434   -1.9169 C   0  0  0  0  0
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    5.2643  -11.4939   -3.8804 C   0  0  0  0  0
    5.0012   -2.2182   -2.2074 Cl  0  0  0  0  0
    3.4859   -1.3209    5.0076 C   0  0  0  0  0
    2.8348   -2.2719    5.9798 C   0  0  0  0  0
    1.9475   -2.0017    6.7744 O   0  0  0  0  0
    3.3314   -3.5260    5.9176 O   0  0  0  0  0
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    5.6656   -1.4552    3.0192 H   0  0  0  0  0
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    0.5341   -0.4524    4.9756 H   0  0  0  0  0
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    0.2193   -1.3129    0.0815 H   0  0  0  0  0
    6.2559   -4.7322   -2.3146 H   0  0  0  0  0
    4.5424   -6.7317    1.0931 H   0  0  0  0  0
    3.1293   -4.7911    1.5399 H   0  0  0  0  0
    4.6156   -8.2261   -0.7679 H   0  0  0  0  0
    6.0294   -8.4581    0.3176 H   0  0  0  0  0
    6.2459   -8.8884   -2.6984 H   0  0  0  0  0
    4.3257  -10.3206   -1.7514 H   0  0  0  0  0
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    4.5680   -1.4863    5.0469 H   0  0  0  0  0
    2.8067   -4.0141    6.5852 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 38  1  0  0  0
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  2  3  2  0  0  0
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  4  9  1  0  0  0
  4  5  2  0  0  0
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  5 40  1  0  0  0
  6  7  2  0  0  0
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  7 42  1  0  0  0
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  8 43  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1813121

>  <PubChem CID>
10278907

>  <Formula>
C28H25ClN2O5

>  <Molecular Weight>
504.967000

>  <IUPAC Name>
2-[1-[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C2=CC=CC=C2N1C(=O)C3=C(C=C(C=C3)OCC4CN(C5=CC=CC=C5O4)C)Cl)CC(=O)O

>  <Isomeric SMILES>
CC1=C(C2=CC=CC=C2N1C(=O)C3=C(C=C(C=C3)OC[C@@H]4CN(C5=CC=CC=C5O4)C)Cl)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C28H25ClN2O5/c1-17-22(14-27(32)33)20-7-3-4-8-24(20)31(17)28(34)21-12-11-18(13-23(21)29)35-16-19-15-30(2)25-9-5-6-10-26(25)36-19/h3-13,19H,14-16H2,1-2H3,(H,32,33)/t19-/m0/s1

>  <InChI Key>
VVMZTWUJULFMLF-IBGZPJMESA-N

