
 CHEMBL1813274

 67 71  0  0  0  0  0  0  0  0999 V2000
    1.9821    0.1480    1.9077 C   0  0  0  0  0
    3.1073   -0.0492    0.9293 C   0  0  0  0  0
    4.0380    0.9862    0.7459 C   0  0  0  0  0
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    5.3055   -0.3509   -0.8346 C   0  0  0  0  0
    4.3270   -1.3536   -0.7243 C   0  0  0  0  0
    3.2470   -1.2210    0.1638 C   0  0  0  0  0
    2.2272   -2.2996    0.2095 C   0  0  0  0  0
    1.0527   -1.9373    0.1237 O   0  0  0  0  0
    2.4889   -3.7004    0.2673 N   0  0  0  0  0
    3.6591   -4.3401    0.7002 C   0  0  0  0  0
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    0.2315   -7.0198   -0.9014 C   0  0  0  0  0
   -0.4238   -5.7977   -0.9203 C   0  0  0  0  0
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    4.4910   -7.4444    1.8963 C   0  0  0  0  0
    4.9173   -7.0562    2.9714 O   0  0  0  0  0
    3.8112   -8.6071    1.8137 O   0  0  0  0  0
    4.7693   -3.6645    1.4392 C   0  0  0  0  0
    6.5166   -0.6315   -1.6772 C   0  0  0  0  0
    5.9652    1.9179   -0.2022 O   0  0  0  0  0
    6.0513    2.5452   -1.4927 C   0  0  0  0  0
    4.9215    3.5517   -1.7620 C   0  0  0  0  0
    4.9790    3.9620   -3.2389 C   0  0  0  0  0
    3.9185    4.9181   -3.5748 N   0  0  0  0  0
    3.7555    5.8978   -2.5699 C   0  0  0  0  0
    3.0083    7.0572   -2.8311 C   0  0  0  0  0
    2.8781    8.0675   -1.8737 C   0  0  0  0  0
    3.5011    7.9397   -0.6355 C   0  0  0  0  0
    4.2504    6.7997   -0.3521 C   0  0  0  0  0
    4.3696    5.7837   -1.3042 C   0  0  0  0  0
    5.1201    4.6971   -0.9133 O   0  0  0  0  0
    2.6677    4.3601   -4.0856 C   0  0  0  0  0
    2.2203    0.9378    2.6287 H   0  0  0  0  0
    1.8066   -0.7629    2.4898 H   0  0  0  0  0
    1.0653    0.4312    1.3822 H   0  0  0  0  0
    3.9391    1.9146    1.3073 H   0  0  0  0  0
    4.4285   -2.2590   -1.3211 H   0  0  0  0  0
    2.0644   -8.0600   -0.4741 H   0  0  0  0  0
   -0.2947   -7.9233   -1.1980 H   0  0  0  0  0
   -1.4633   -5.7447   -1.2355 H   0  0  0  0  0
   -0.2986   -3.6820   -0.5706 H   0  0  0  0  0
    5.6291   -6.3015    0.5215 H   0  0  0  0  0
    4.5854   -7.4767   -0.2356 H   0  0  0  0  0
    3.7570   -8.9123    2.7437 H   0  0  0  0  0
    4.4155   -2.8168    2.0314 H   0  0  0  0  0
    5.5517   -3.3363    0.7496 H   0  0  0  0  0
    5.2342   -4.3584    2.1471 H   0  0  0  0  0
    6.8228   -1.6781   -1.5694 H   0  0  0  0  0
    7.3722   -0.0242   -1.3654 H   0  0  0  0  0
    6.2995   -0.4395   -2.7321 H   0  0  0  0  0
    6.0931    1.8047   -2.2953 H   0  0  0  0  0
    7.0133    3.0717   -1.4983 H   0  0  0  0  0
    3.9495    3.1090   -1.5105 H   0  0  0  0  0
    4.9109    3.0811   -3.8886 H   0  0  0  0  0
    5.9437    4.4403   -3.4565 H   0  0  0  0  0
    2.5502    7.2023   -3.8056 H   0  0  0  0  0
    2.3033    8.9603   -2.1055 H   0  0  0  0  0
    3.4089    8.7290    0.1056 H   0  0  0  0  0
    4.7394    6.6964    0.6123 H   0  0  0  0  0
    2.8770    3.5954   -4.8421 H   0  0  0  0  0
    2.0556    5.1218   -4.5793 H   0  0  0  0  0
    2.0817    3.8941   -3.2857 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  4  5  2  0  0  0
  4 25  1  0  0  0
  5  6  1  0  0  0
  5 24  1  0  0  0
  6  7  2  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 18  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
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 24 55  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
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 27 28  1  0  0  0
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 29 30  1  0  0  0
 29 37  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 61  1  0  0  0
 32 33  2  0  0  0
 32 62  1  0  0  0
 33 34  1  0  0  0
 33 63  1  0  0  0
 34 35  2  0  0  0
 34 64  1  0  0  0
 35 36  1  0  0  0
 37 65  1  0  0  0
 37 66  1  0  0  0
 37 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1813274

>  <PubChem CID>
56678559

>  <Formula>
C30H30N2O5

>  <Molecular Weight>
498.579000

>  <IUPAC Name>
2-[1-[2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC(=C(C=C1C(=O)N2C(=C(C3=CC=CC=C32)CC(=O)O)C)C)OCC4CN(C5=CC=CC=C5O4)C

>  <Isomeric SMILES>
CC1=CC(=C(C=C1C(=O)N2C(=C(C3=CC=CC=C32)CC(=O)O)C)C)OC[C@@H]4CN(C5=CC=CC=C5O4)C

>  <InChI Std. ID>
InChI=1S/C30H30N2O5/c1-18-14-28(36-17-21-16-31(4)26-11-7-8-12-27(26)37-21)19(2)13-23(18)30(35)32-20(3)24(15-29(33)34)22-9-5-6-10-25(22)32/h5-14,21H,15-17H2,1-4H3,(H,33,34)/t21-/m0/s1

>  <InChI Key>
KDPLBZNGSXAWIX-NRFANRHFSA-N

