
 CHEMBL1813273

 67 71  0  0  0  0  0  0  0  0999 V2000
    0.9566    0.6939   -1.5650 C   0  0  0  0  0
    2.0788    0.1506   -0.7108 C   0  0  0  0  0
    2.6992    0.9655    0.2700 C   0  0  0  0  0
    3.7152    0.4367    1.0779 C   0  0  0  0  0
    4.1843   -0.8559    0.8604 C   0  0  0  0  0
    3.5957   -1.6603   -0.1132 C   0  0  0  0  0
    2.4794   -1.2073   -0.8387 C   0  0  0  0  0
    1.6870   -2.1567   -1.7032 C   0  0  0  0  0
    4.1001   -2.9301   -0.2135 O   0  0  0  0  0
    4.7082   -3.2125   -1.4860 C   0  0  0  0  0
    6.1713   -2.7557   -1.5692 C   0  0  0  0  0
    6.6785   -2.9785   -2.9978 C   0  0  0  0  0
    8.0568   -2.4945   -3.1277 N   0  0  0  0  0
    8.8700   -2.9080   -2.0518 C   0  0  0  0  0
   10.2709   -2.8134   -2.0990 C   0  0  0  0  0
   11.0720   -3.2338   -1.0303 C   0  0  0  0  0
   10.4889   -3.7507    0.1213 C   0  0  0  0  0
    9.1031   -3.8329    0.2111 C   0  0  0  0  0
    8.3036   -3.3999   -0.8515 C   0  0  0  0  0
    6.9476   -3.5305   -0.6406 O   0  0  0  0  0
    8.6178   -2.5421   -4.4750 C   0  0  0  0  0
    2.2045    2.3425    0.5712 C   0  0  0  0  0
    0.9831    2.4938    0.5944 O   0  0  0  0  0
    3.0145    3.4641    0.9187 N   0  0  0  0  0
    4.3832    3.6461    0.6848 C   0  0  0  0  0
    4.8311    4.6786    1.4991 C   0  0  0  0  0
    3.6767    5.3192    2.0314 C   0  0  0  0  0
    3.4913    6.4714    2.8279 C   0  0  0  0  0
    2.2014    6.9002    3.1492 C   0  0  0  0  0
    1.0973    6.1924    2.6971 C   0  0  0  0  0
    1.2557    5.0356    1.9290 C   0  0  0  0  0
    2.5576    4.6047    1.5983 C   0  0  0  0  0
    6.2473    5.1110    1.7187 C   0  0  0  0  0
    6.6396    6.2605    0.8296 C   0  0  0  0  0
    7.0005    6.1867   -0.3335 O   0  0  0  0  0
    6.5511    7.4614    1.4393 O   0  0  0  0  0
    5.1820    2.8727   -0.3131 C   0  0  0  0  0
    1.1264    1.7445   -1.8221 H   0  0  0  0  0
    0.0002    0.5913   -1.0433 H   0  0  0  0  0
    0.8901    0.1726   -2.5249 H   0  0  0  0  0
    4.1537    1.0202    1.8845 H   0  0  0  0  0
    4.9955   -1.2503    1.4685 H   0  0  0  0  0
    0.6122   -2.0101   -1.5510 H   0  0  0  0  0
    1.8820   -3.2027   -1.4456 H   0  0  0  0  0
    1.9277   -2.0039   -2.7593 H   0  0  0  0  0
    4.1337   -2.7831   -2.3128 H   0  0  0  0  0
    4.6614   -4.3024   -1.5972 H   0  0  0  0  0
    6.2525   -1.6997   -1.2805 H   0  0  0  0  0
    6.0401   -2.4360   -3.7054 H   0  0  0  0  0
    6.6415   -4.0449   -3.2598 H   0  0  0  0  0
   10.7737   -2.4048   -2.9697 H   0  0  0  0  0
   12.1536   -3.1531   -1.1030 H   0  0  0  0  0
   11.1101   -4.0804    0.9492 H   0  0  0  0  0
    8.6382   -4.2259    1.1109 H   0  0  0  0  0
    7.8538   -2.2810   -5.2163 H   0  0  0  0  0
    8.9876   -3.5448   -4.7175 H   0  0  0  0  0
    9.4255   -1.8136   -4.5976 H   0  0  0  0  0
    4.3472    7.0437    3.1756 H   0  0  0  0  0
    2.0637    7.7954    3.7499 H   0  0  0  0  0
    0.0952    6.5332    2.9467 H   0  0  0  0  0
    0.3748    4.4915    1.5996 H   0  0  0  0  0
    6.9461    4.2869    1.5331 H   0  0  0  0  0
    6.4027    5.3956    2.7665 H   0  0  0  0  0
    6.7805    8.0990    0.7309 H   0  0  0  0  0
    4.5581    2.4421   -1.1006 H   0  0  0  0  0
    5.7594    2.0829    0.1746 H   0  0  0  0  0
    5.8960    3.5353   -0.8150 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 22  1  0  0  0
  4  5  2  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  6  7  2  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 10 47  1  0  0  0
 11 12  1  0  0  0
 11 20  1  0  0  0
 11 48  1  0  0  0
 12 13  1  0  0  0
 12 49  1  0  0  0
 12 50  1  0  0  0
 13 14  1  0  0  0
 13 21  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 51  1  0  0  0
 16 17  2  0  0  0
 16 52  1  0  0  0
 17 18  1  0  0  0
 17 53  1  0  0  0
 18 19  2  0  0  0
 18 54  1  0  0  0
 19 20  1  0  0  0
 21 55  1  0  0  0
 21 56  1  0  0  0
 21 57  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 32  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 37  1  0  0  0
 26 27  1  0  0  0
 26 33  1  0  0  0
 27 32  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 28 58  1  0  0  0
 29 30  2  0  0  0
 29 59  1  0  0  0
 30 31  1  0  0  0
 30 60  1  0  0  0
 31 32  2  0  0  0
 31 61  1  0  0  0
 33 34  1  0  0  0
 33 62  1  0  0  0
 33 63  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 64  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>
CHEMBL1813273

>  <PubChem CID>
10117702

>  <Formula>
C30H30N2O5

>  <Molecular Weight>
498.579000

>  <IUPAC Name>
2-[1-[2,3-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=C(C=CC(=C1C)OCC2CN(C3=CC=CC=C3O2)C)C(=O)N4C(=C(C5=CC=CC=C54)CC(=O)O)C

>  <Isomeric SMILES>
CC1=C(C=CC(=C1C)OC[C@@H]2CN(C3=CC=CC=C3O2)C)C(=O)N4C(=C(C5=CC=CC=C54)CC(=O)O)C

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

>  <InChI Key>
UVWBRJYHDOMDOP-NRFANRHFSA-N

