
 CHEMBL1819621

 59 62  0  0  0  0  0  0  0  0999 V2000
    3.3583    6.3009    6.8436 C   0  0  0  0  0
    4.2084    5.4798    5.9137 C   0  0  0  0  0
    4.4199    4.1037    6.1171 C   0  0  0  0  0
    5.1957    3.3815    5.1873 C   0  0  0  0  0
    5.7530    3.9960    4.0641 C   0  0  0  0  0
    5.5662    5.3673    3.8910 C   0  0  0  0  0
    4.7946    6.0983    4.7994 C   0  0  0  0  0
    6.5083    3.3108    3.0867 N   0  0  0  0  0
    6.6589    1.9440    2.9734 C   0  0  0  0  0
    6.1085    1.0947    3.6659 O   0  0  0  0  0
    7.5016    1.4485    1.8559 C   0  0  0  0  0
    8.7151    2.0145    1.4508 C   0  0  0  0  0
    9.4527    1.4160    0.4204 C   0  0  0  0  0
    9.0039    0.2457   -0.1965 C   0  0  0  0  0
    7.7865   -0.3078    0.1877 C   0  0  0  0  0
    7.0452    0.2855    1.2105 C   0  0  0  0  0
    9.8147   -0.2483   -1.1818 O   0  0  0  0  0
    9.7569   -1.6644   -1.3759 C   0  0  0  0  0
   10.7230   -2.0818   -2.4883 C   0  0  0  0  0
   10.3119   -1.4298   -3.8144 C   0  0  0  0  0
   11.2031   -1.8409   -4.9096 N   0  0  0  0  0
   11.4620   -3.2308   -4.8721 C   0  0  0  0  0
   11.9748   -3.8761   -6.0076 C   0  0  0  0  0
   12.1955   -5.2565   -6.0179 C   0  0  0  0  0
   11.9052   -6.0182   -4.8892 C   0  0  0  0  0
   11.3943   -5.3995   -3.7506 C   0  0  0  0  0
   11.1786   -4.0190   -3.7391 C   0  0  0  0  0
   10.6715   -3.5165   -2.5653 O   0  0  0  0  0
   12.4078   -1.0314   -5.0953 C   0  0  0  0  0
    9.4014    3.4163    2.1923 Cl  0  0  0  0  0
    3.8775    3.3588    7.3176 C   0  0  0  0  0
    4.8110    3.3930    8.5024 C   0  0  0  0  0
    5.2357    4.3824    9.0780 O   0  0  0  0  0
    5.1494    2.1627    8.9407 O   0  0  0  0  0
    2.3233    5.9450    6.8174 H   0  0  0  0  0
    3.3501    7.3569    6.5540 H   0  0  0  0  0
    3.7372    6.2475    7.8675 H   0  0  0  0  0
    5.3596    2.3239    5.3750 H   0  0  0  0  0
    5.9960    5.8857    3.0380 H   0  0  0  0  0
    4.6512    7.1628    4.6255 H   0  0  0  0  0
    6.9519    3.8869    2.3825 H   0  0  0  0  0
   10.4027    1.8472    0.1097 H   0  0  0  0  0
    7.3766   -1.1939   -0.2856 H   0  0  0  0  0
    6.1011   -0.1693    1.5115 H   0  0  0  0  0
    8.7494   -1.9877   -1.6625 H   0  0  0  0  0
   10.0271   -2.1793   -0.4443 H   0  0  0  0  0
   11.7433   -1.7798   -2.2165 H   0  0  0  0  0
   10.3007   -0.3368   -3.7324 H   0  0  0  0  0
    9.2910   -1.7363   -4.0803 H   0  0  0  0  0
   12.1699   -3.3062   -6.9122 H   0  0  0  0  0
   12.5792   -5.7357   -6.9146 H   0  0  0  0  0
   12.0689   -7.0924   -4.8982 H   0  0  0  0  0
   11.1642   -5.9908   -2.8687 H   0  0  0  0  0
   12.1425    0.0310   -5.1335 H   0  0  0  0  0
   12.9113   -1.2621   -6.0398 H   0  0  0  0  0
   13.1172   -1.1741   -4.2722 H   0  0  0  0  0
    3.6863    2.3139    7.0398 H   0  0  0  0  0
    2.9048    3.7515    7.6319 H   0  0  0  0  0
    5.7641    2.3402    9.6832 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  2  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
 13 14  2  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 43  1  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
 19 28  1  0  0  0
 19 47  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 20 49  1  0  0  0
 21 22  1  0  0  0
 21 29  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 24 25  2  0  0  0
 24 51  1  0  0  0
 25 26  1  0  0  0
 25 52  1  0  0  0
 26 27  2  0  0  0
 26 53  1  0  0  0
 27 28  1  0  0  0
 29 54  1  0  0  0
 29 55  1  0  0  0
 29 56  1  0  0  0
 31 32  1  0  0  0
 31 57  1  0  0  0
 31 58  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1819621

>  <PubChem CID>
56678743

>  <Formula>
C26H25ClN2O5

>  <Molecular Weight>
480.945000

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

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C=C(C=C1)NC(=O)C2=C(C=C(C=C2)OCC3CN(C4=CC=CC=C4O3)C)Cl)CC(=O)O

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)NC(=O)C2=C(C=C(C=C2)OC[C@@H]3CN(C4=CC=CC=C4O3)C)Cl)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C26H25ClN2O5/c1-16-7-8-18(11-17(16)12-25(30)31)28-26(32)21-10-9-19(13-22(21)27)33-15-20-14-29(2)23-5-3-4-6-24(23)34-20/h3-11,13,20H,12,14-15H2,1-2H3,(H,28,32)(H,30,31)/t20-/m0/s1

>  <InChI Key>
MROUCNNGCDBWSW-FQEVSTJZSA-N

