
 CHEMBL3342948

 59 62  0  0  0  0  0  0  0  0999 V2000
    4.1752    3.5450    4.1510 C   0  0  0  0  0
    5.0863    2.4253    4.6535 C   0  0  0  0  0
    4.6625    1.1614    4.1292 O   0  0  0  0  0
    4.4503    1.2056    2.7709 C   0  0  0  0  0
    4.2436    2.3984    2.0598 C   0  0  0  0  0
    4.2838    3.6609    2.6898 N   0  0  0  0  0
    4.1168    2.3223    0.6698 C   0  0  0  0  0
    4.1011    1.0803    0.0174 C   0  0  0  0  0
    4.2027   -0.1076    0.7491 C   0  0  0  0  0
    4.4026   -0.0303    2.1277 C   0  0  0  0  0
    4.1002   -1.3348    0.0535 N   0  0  0  0  0
    3.8549   -2.5608    0.6479 C   0  0  0  0  0
    3.6504   -2.7624    1.8408 O   0  0  0  0  0
    3.7579   -3.7313   -0.2580 C   0  0  0  0  0
    4.5511   -3.8763   -1.3976 C   0  0  0  0  0
    4.4523   -5.0480   -2.1561 C   0  0  0  0  0
    3.5730   -6.0729   -1.7844 C   0  0  0  0  0
    2.7802   -5.9186   -0.6496 C   0  0  0  0  0
    2.8758   -4.7553    0.1118 C   0  0  0  0  0
    3.5853   -7.1703   -2.5985 O   0  0  0  0  0
    2.7563   -8.2680   -2.2106 C   0  0  0  0  0
    2.9489   -9.4065   -3.2084 C   0  0  0  0  0
    4.3918   -9.9252   -3.2078 C   0  0  0  0  0
    4.6105  -11.0843   -4.1862 C   0  0  0  0  0
    4.3605  -10.7316   -5.6328 C   0  0  0  0  0
    5.0880   -9.7120   -6.2626 C   0  0  0  0  0
    4.8440   -9.3871   -7.5980 C   0  0  0  0  0
    3.8777  -10.0835   -8.3205 C   0  0  0  0  0
    3.1553  -11.1056   -7.7086 C   0  0  0  0  0
    3.3957  -11.4293   -6.3723 C   0  0  0  0  0
    5.0465    2.3702    6.1708 C   0  0  0  0  0
    4.6967    1.4416    6.8811 O   0  0  0  0  0
    5.5104    3.5004    6.7511 O   0  0  0  0  0
    4.4485    4.5085    4.5936 H   0  0  0  0  0
    3.1294    3.3452    4.4207 H   0  0  0  0  0
    6.1325    2.5813    4.3582 H   0  0  0  0  0
    3.6113    4.3044    2.2788 H   0  0  0  0  0
    4.0229    3.2318    0.0820 H   0  0  0  0  0
    3.9805    1.0626   -1.0622 H   0  0  0  0  0
    4.5465   -0.9174    2.7363 H   0  0  0  0  0
    4.0388   -1.2817   -0.9545 H   0  0  0  0  0
    5.2767   -3.1202   -1.6824 H   0  0  0  0  0
    5.0813   -5.1778   -3.0341 H   0  0  0  0  0
    2.0871   -6.6841   -0.3173 H   0  0  0  0  0
    2.2679   -4.6530    1.0094 H   0  0  0  0  0
    1.7036   -7.9613   -2.2286 H   0  0  0  0  0
    3.0242   -8.6170   -1.2056 H   0  0  0  0  0
    2.6892   -9.0398   -4.2080 H   0  0  0  0  0
    2.2605  -10.2232   -2.9624 H   0  0  0  0  0
    4.6441  -10.2743   -2.1984 H   0  0  0  0  0
    5.0853   -9.1072   -3.4345 H   0  0  0  0  0
    3.9729  -11.9260   -3.8876 H   0  0  0  0  0
    5.6445  -11.4403   -4.0966 H   0  0  0  0  0
    5.8474   -9.1586   -5.7150 H   0  0  0  0  0
    5.4088   -8.5897   -8.0734 H   0  0  0  0  0
    3.6888   -9.8307   -9.3602 H   0  0  0  0  0
    2.4032  -11.6516   -8.2717 H   0  0  0  0  0
    2.8203  -12.2285   -5.9109 H   0  0  0  0  0
    5.4843    3.2892    7.7098 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  4 10  1  0  0  0
  4  5  2  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
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 16 17  2  0  0  0
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 24 25  1  0  0  0
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 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 54  1  0  0  0
 27 28  2  0  0  0
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 28 29  1  0  0  0
 28 56  1  0  0  0
 29 30  2  0  0  0
 29 57  1  0  0  0
 30 58  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3342948

>  <PubChem CID>
118716772

>  <Formula>
C26H26N2O5

>  <Molecular Weight>
446.503000

>  <IUPAC Name>
7-[[4-(4-phenylbutoxy)benzoyl]amino]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1C(OC2=C(N1)C=CC(=C2)NC(=O)C3=CC=C(C=C3)OCCCCC4=CC=CC=C4)C(=O)O

>  <Isomeric SMILES>
C1C(OC2=C(N1)C=CC(=C2)NC(=O)C3=CC=C(C=C3)OCCCCC4=CC=CC=C4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C26H26N2O5/c29-25(28-20-11-14-22-23(16-20)33-24(17-27-22)26(30)31)19-9-12-21(13-10-19)32-15-5-4-8-18-6-2-1-3-7-18/h1-3,6-7,9-14,16,24,27H,4-5,8,15,17H2,(H,28,29)(H,30,31)

>  <InChI Key>
XECLZFPGQBDBIY-UHFFFAOYSA-N

