
 CHEMBL3342949

 59 62  0  0  0  0  0  0  0  0999 V2000
    4.0836   -1.5144    9.0252 C   0  0  0  0  0
    2.6711   -1.9827    8.6741 C   0  0  0  0  0
    2.0307   -1.1028    7.7412 O   0  0  0  0  0
    2.8590   -0.6476    6.7483 C   0  0  0  0  0
    4.2594   -0.7626    6.7779 C   0  0  0  0  0
    4.9211   -1.4549    7.8193 N   0  0  0  0  0
    4.9996   -0.2698    5.6894 C   0  0  0  0  0
    4.3700    0.4220    4.6427 C   0  0  0  0  0
    2.9777    0.5394    4.6537 C   0  0  0  0  0
    2.2252    0.0056    5.6983 C   0  0  0  0  0
    5.1756    0.9671    3.6129 N   0  0  0  0  0
    4.7603    1.9180    2.6940 C   0  0  0  0  0
    3.6803    2.5016    2.6980 O   0  0  0  0  0
    5.7339    2.2979    1.6342 C   0  0  0  0  0
    5.6453    3.5926    1.1060 C   0  0  0  0  0
    6.4537    3.9734    0.0364 C   0  0  0  0  0
    7.3414    3.0616   -0.5331 C   0  0  0  0  0
    7.4621    1.7812    0.0117 C   0  0  0  0  0
    6.6541    1.3938    1.0912 C   0  0  0  0  0
    8.0341    3.5378   -1.6088 O   0  0  0  0  0
    8.5036    2.5701   -2.5477 C   0  0  0  0  0
    8.6927    3.2568   -3.9013 C   0  0  0  0  0
    9.7120    4.3983   -3.8454 C   0  0  0  0  0
    9.8370    5.0964   -5.2043 C   0  0  0  0  0
   10.8673    6.2003   -5.2010 C   0  0  0  0  0
   10.7194    7.3165   -4.3652 C   0  0  0  0  0
   11.6725    8.3362   -4.3656 C   0  0  0  0  0
   12.7776    8.2576   -5.2097 C   0  0  0  0  0
   12.9290    7.1605   -6.0551 C   0  0  0  0  0
   11.9791    6.1369   -6.0517 C   0  0  0  0  0
    1.8219   -2.0120    9.9349 C   0  0  0  0  0
    0.7869   -1.4021   10.1581 O   0  0  0  0  0
    2.2976   -2.8568   10.8766 O   0  0  0  0  0
    4.5562   -2.1984    9.7386 H   0  0  0  0  0
    4.0598   -0.5221    9.4953 H   0  0  0  0  0
    2.6699   -2.9909    8.2410 H   0  0  0  0  0
    5.8500   -1.0777    7.9914 H   0  0  0  0  0
    6.0780   -0.3974    5.6863 H   0  0  0  0  0
    2.4380    1.0296    3.8494 H   0  0  0  0  0
    1.1432    0.1039    5.6901 H   0  0  0  0  0
    6.1614    0.7446    3.6434 H   0  0  0  0  0
    4.9258    4.3027    1.5103 H   0  0  0  0  0
    6.3634    4.9748   -0.3776 H   0  0  0  0  0
    8.1659    1.0626   -0.3969 H   0  0  0  0  0
    6.7227    0.3734    1.4572 H   0  0  0  0  0
    7.7759    1.7595   -2.6790 H   0  0  0  0  0
    9.4541    2.1540   -2.1955 H   0  0  0  0  0
    7.7279    3.6632   -4.2300 H   0  0  0  0  0
    9.0077    2.5129   -4.6419 H   0  0  0  0  0
   10.6881    4.0038   -3.5370 H   0  0  0  0  0
    9.4087    5.1244   -3.0822 H   0  0  0  0  0
    8.8712    5.5237   -5.5024 H   0  0  0  0  0
   10.0932    4.3521   -5.9689 H   0  0  0  0  0
    9.8584    7.3996   -3.7057 H   0  0  0  0  0
   11.5500    9.1924   -3.7075 H   0  0  0  0  0
   13.5185    9.0525   -5.2110 H   0  0  0  0  0
   13.7874    7.1015   -6.7190 H   0  0  0  0  0
   12.1139    5.2900   -6.7204 H   0  0  0  0  0
    1.6271   -2.7967   11.5921 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 11  1  0  0  0
  9 10  2  0  0  0
  9 39  1  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
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 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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 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
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 31 33  1  0  0  0
 31 32  2  0  0  0
 33 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3342949

>  <PubChem CID>
118716773

>  <Formula>
C26H26N2O5

>  <Molecular Weight>
446.503000

>  <IUPAC Name>
6-[[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=C(C=C2)NC(=O)C3=CC=C(C=C3)OCCCCC4=CC=CC=C4)C(=O)O

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

>  <InChI Std. ID>
InChI=1S/C26H26N2O5/c29-25(28-20-11-14-23-22(16-20)27-17-24(33-23)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>
CZJPOIIEHLJIPY-UHFFFAOYSA-N

