
 CHEMBL1813120

 64 68  0  0  0  0  0  0  0  0999 V2000
    1.0376   -0.1110   -1.8088 C   0  0  0  0  0
    2.2664   -0.0001   -0.9476 C   0  0  0  0  0
    2.7351    1.2185   -0.4252 C   0  0  0  0  0
    3.9390    1.2801    0.2853 C   0  0  0  0  0
    4.6613    0.1101    0.5170 C   0  0  0  0  0
    4.2148   -1.1114    0.0085 C   0  0  0  0  0
    3.0237   -1.1640   -0.7175 C   0  0  0  0  0
    5.0008   -2.1852    0.3147 O   0  0  0  0  0
    5.0666   -3.2629   -0.6304 C   0  0  0  0  0
    5.8752   -2.8952   -1.8827 C   0  0  0  0  0
    5.8853   -4.0679   -2.8671 C   0  0  0  0  0
    6.5971   -3.6856   -4.0941 N   0  0  0  0  0
    7.7941   -2.9862   -3.8321 C   0  0  0  0  0
    8.7470   -2.7360   -4.8330 C   0  0  0  0  0
    9.9322   -2.0396   -4.5620 C   0  0  0  0  0
   10.1912   -1.5673   -3.2799 C   0  0  0  0  0
    9.2580   -1.7776   -2.2709 C   0  0  0  0  0
    8.0689   -2.4578   -2.5483 C   0  0  0  0  0
    7.2206   -2.5954   -1.4720 O   0  0  0  0  0
    6.6010   -4.6768   -5.1653 C   0  0  0  0  0
    2.0007    2.4765   -0.6464 C   0  0  0  0  0
    2.4769    3.2470   -1.4796 O   0  0  0  0  0
    0.7828    2.8321   -0.0050 N   0  0  0  0  0
   -0.1521    3.7491   -0.5005 C   0  0  0  0  0
   -1.2129    3.8390    0.3872 C   0  0  0  0  0
   -0.9371    2.9478    1.4621 C   0  0  0  0  0
   -1.6463    2.6220    2.6403 C   0  0  0  0  0
   -1.1157    1.7068    3.5501 C   0  0  0  0  0
    0.1097    1.1110    3.2994 C   0  0  0  0  0
    0.8272    1.4081    2.1356 C   0  0  0  0  0
    0.2915    2.3264    1.2075 C   0  0  0  0  0
   -2.4307    4.7006    0.2532 C   0  0  0  0  0
   -3.5721    3.9664   -0.4085 C   0  0  0  0  0
   -4.0901    2.9243   -0.0416 O   0  0  0  0  0
   -4.0422    4.6021   -1.5025 O   0  0  0  0  0
    0.0134    4.4340   -1.8208 C   0  0  0  0  0
    0.3936    0.7677   -1.7544 H   0  0  0  0  0
    0.4334   -0.9691   -1.4963 H   0  0  0  0  0
    1.3338   -0.2474   -2.8542 H   0  0  0  0  0
    4.3107    2.2288    0.6638 H   0  0  0  0  0
    5.5908    0.1499    1.0813 H   0  0  0  0  0
    2.6511   -2.1050   -1.1107 H   0  0  0  0  0
    4.0686   -3.6415   -0.8736 H   0  0  0  0  0
    5.5804   -4.0759   -0.1036 H   0  0  0  0  0
    5.4548   -1.9945   -2.3490 H   0  0  0  0  0
    4.8559   -4.3477   -3.1210 H   0  0  0  0  0
    6.3751   -4.9442   -2.4218 H   0  0  0  0  0
    8.5847   -3.0687   -5.8532 H   0  0  0  0  0
   10.6493   -1.8643   -5.3598 H   0  0  0  0  0
   11.1103   -1.0276   -3.0688 H   0  0  0  0  0
    9.4431   -1.4017   -1.2689 H   0  0  0  0  0
    5.6428   -5.2069   -5.1994 H   0  0  0  0  0
    7.3896   -5.4222   -5.0156 H   0  0  0  0  0
    6.7255   -4.2042   -6.1453 H   0  0  0  0  0
   -2.6095    3.0821    2.8455 H   0  0  0  0  0
   -1.6649    1.4663    4.4565 H   0  0  0  0  0
    0.5223    0.4052    4.0166 H   0  0  0  0  0
    1.7865    0.9259    1.9923 H   0  0  0  0  0
   -2.1948    5.6051   -0.3200 H   0  0  0  0  0
   -2.7800    5.0482    1.2324 H   0  0  0  0  0
   -4.7585    4.0145   -1.8211 H   0  0  0  0  0
    0.2754    3.7178   -2.6060 H   0  0  0  0  0
    0.7839    5.2084   -1.7600 H   0  0  0  0  0
   -0.9161    4.9148   -2.1382 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  4  5  2  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 19  1  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 11 47  1  0  0  0
 12 13  1  0  0  0
 12 20  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 48  1  0  0  0
 15 16  2  0  0  0
 15 49  1  0  0  0
 16 17  1  0  0  0
 16 50  1  0  0  0
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 18 19  1  0  0  0
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 21 23  1  0  0  0
 21 22  2  0  0  0
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 23 24  1  0  0  0
 24 25  2  0  0  0
 24 36  1  0  0  0
 25 26  1  0  0  0
 25 32  1  0  0  0
 26 31  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 55  1  0  0  0
 28 29  2  0  0  0
 28 56  1  0  0  0
 29 30  1  0  0  0
 29 57  1  0  0  0
 30 31  2  0  0  0
 30 58  1  0  0  0
 32 33  1  0  0  0
 32 59  1  0  0  0
 32 60  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 61  1  0  0  0
 36 62  1  0  0  0
 36 63  1  0  0  0
 36 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1813120

>  <PubChem CID>
10299717

>  <Formula>
C29H28N2O5

>  <Molecular Weight>
484.552000

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

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C=CC(=C1)OCC2CN(C3=CC=CC=C3O2)C)C(=O)N4C(=C(C5=CC=CC=C54)CC(=O)O)C

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)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/C29H28N2O5/c1-18-14-20(35-17-21-16-30(3)26-10-6-7-11-27(26)36-21)12-13-22(18)29(34)31-19(2)24(15-28(32)33)23-8-4-5-9-25(23)31/h4-14,21H,15-17H2,1-3H3,(H,32,33)/t21-/m0/s1

>  <InChI Key>
CLCVZIUBJHRUGU-NRFANRHFSA-N

