
 CHEMBL1819609

 56 59  0  0  0  0  0  0  0  0999 V2000
   -1.1752   -4.5327    3.7040 C   0  0  0  0  0
   -0.1717   -5.5728    3.9040 N   0  0  0  0  0
    1.2201   -5.1065    4.0193 C   0  0  0  0  0
    2.1454   -6.3159    4.1678 C   0  0  0  0  0
    1.8690   -6.9938    5.4041 O   0  0  0  0  0
    0.5306   -7.3073    5.5052 C   0  0  0  0  0
    0.2348   -8.3434    6.3956 C   0  0  0  0  0
   -1.0771   -8.7800    6.5397 C   0  0  0  0  0
   -2.0867   -8.1751    5.7976 C   0  0  0  0  0
   -1.7904   -7.1148    4.9314 C   0  0  0  0  0
   -0.4809   -6.6331    4.7802 C   0  0  0  0  0
    3.6210   -5.9147    4.1792 C   0  0  0  0  0
    4.0403   -5.3471    2.9356 O   0  0  0  0  0
    4.6114   -6.1901    2.0225 C   0  0  0  0  0
    5.4266   -5.5663    1.0737 C   0  0  0  0  0
    6.0753   -6.3127    0.0826 C   0  0  0  0  0
    5.8924   -7.6977    0.0266 C   0  0  0  0  0
    5.0422   -8.3164    0.9541 C   0  0  0  0  0
    4.4134   -7.5679    1.9526 C   0  0  0  0  0
    6.5423   -8.5881   -0.9687 C   0  0  0  0  0
    5.8410   -9.4218   -1.5268 O   0  0  0  0  0
    7.9088   -8.4272   -1.0889 N   0  0  0  0  0
    8.7940   -9.1768   -1.8910 C   0  0  0  0  0
    8.3908  -10.2007   -2.7477 C   0  0  0  0  0
    9.3333  -10.9073   -3.4989 C   0  0  0  0  0
   10.6875  -10.5950   -3.4023 C   0  0  0  0  0
   11.1136   -9.5636   -2.5581 C   0  0  0  0  0
   10.1587   -8.8636   -1.8031 C   0  0  0  0  0
   12.5820   -9.2357   -2.4420 C   0  0  0  0  0
   13.3008  -10.0683   -1.4099 C   0  0  0  0  0
   12.8847  -10.4263   -0.3206 O   0  0  0  0  0
   14.5665  -10.3609   -1.7779 O   0  0  0  0  0
    7.0598   -5.4491   -1.0435 Cl  0  0  0  0  0
   -0.7733   -3.7285    3.0774 H   0  0  0  0  0
   -1.4836   -4.0902    4.6578 H   0  0  0  0  0
   -2.0546   -4.9205    3.1803 H   0  0  0  0  0
    1.4820   -4.5358    3.1211 H   0  0  0  0  0
    1.3098   -4.4404    4.8876 H   0  0  0  0  0
    1.9636   -7.0126    3.3394 H   0  0  0  0  0
    1.0331   -8.8204    6.9566 H   0  0  0  0  0
   -1.3087   -9.5992    7.2147 H   0  0  0  0  0
   -3.1107   -8.5297    5.8848 H   0  0  0  0  0
   -2.6087   -6.6885    4.3596 H   0  0  0  0  0
    4.2663   -6.7480    4.4880 H   0  0  0  0  0
    3.7792   -5.1472    4.9476 H   0  0  0  0  0
    5.5585   -4.4876    1.1175 H   0  0  0  0  0
    4.8697   -9.3910    0.9016 H   0  0  0  0  0
    3.7675   -8.0973    2.6454 H   0  0  0  0  0
    8.3355   -7.6989   -0.5298 H   0  0  0  0  0
    7.3470  -10.4773   -2.8554 H   0  0  0  0  0
    9.0041  -11.7066   -4.1582 H   0  0  0  0  0
   11.4049  -11.1625   -3.9910 H   0  0  0  0  0
   10.4923   -8.0752   -1.1323 H   0  0  0  0  0
   12.7217   -8.1795   -2.1840 H   0  0  0  0  0
   13.0547   -9.3849   -3.4207 H   0  0  0  0  0
   14.9144  -10.8833   -1.0244 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 11  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 12  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  8  9  2  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
 10 11  2  0  0  0
 10 43  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
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 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 16 17  2  0  0  0
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 17 18  1  0  0  0
 17 20  1  0  0  0
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 20 22  1  0  0  0
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 22 23  1  0  0  0
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 27 28  2  0  0  0
 27 29  1  0  0  0
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 29 30  1  0  0  0
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 30 32  1  0  0  0
 30 31  2  0  0  0
 32 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1819609

>  <PubChem CID>
56661652

>  <Formula>
C25H23ClN2O5

>  <Molecular Weight>
466.918000

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

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1CC(OC2=CC=CC=C21)COC3=CC(=C(C=C3)C(=O)NC4=CC=CC(=C4)CC(=O)O)Cl

>  <Isomeric SMILES>
CN1C[C@H](OC2=CC=CC=C21)COC3=CC(=C(C=C3)C(=O)NC4=CC=CC(=C4)CC(=O)O)Cl

>  <InChI Std. ID>
InChI=1S/C25H23ClN2O5/c1-28-14-19(33-23-8-3-2-7-22(23)28)15-32-18-9-10-20(21(26)13-18)25(31)27-17-6-4-5-16(11-17)12-24(29)30/h2-11,13,19H,12,14-15H2,1H3,(H,27,31)(H,29,30)/t19-/m0/s1

>  <InChI Key>
FMADXGQIHYZRHF-IBGZPJMESA-N

