
 CHEMBL3342961

 69 72  0  0  0  0  0  0  0  0999 V2000
   -2.5513    0.1802    3.1742 C   0  0  0  0  0
   -1.6793   -0.9920    3.6081 C   0  0  0  0  0
   -1.0592   -1.6126    2.4814 O   0  0  0  0  0
   -0.5029   -0.7340    1.5757 C   0  0  0  0  0
   -0.7917    0.6562    1.6072 C   0  0  0  0  0
   -1.7406    1.1992    2.4927 N   0  0  0  0  0
   -1.4084    2.4286    3.2275 C   0  0  0  0  0
   -0.1983    2.2481    4.1464 C   0  0  0  0  0
    0.1806    3.5498    4.8377 C   0  0  0  0  0
    1.4457    3.3558    5.6209 C   0  0  0  0  0
    1.5291    2.9179    6.7554 O   0  0  0  0  0
    2.5473    3.6640    4.9123 O   0  0  0  0  0
   -0.1036    1.4909    0.7128 C   0  0  0  0  0
    0.8672    0.9873   -0.1508 C   0  0  0  0  0
    1.1472   -0.3754   -0.1628 C   0  0  0  0  0
    0.4367   -1.2568    0.6602 C   0  0  0  0  0
    0.7882   -2.6193    0.5348 N   0  0  0  0  0
    0.0853   -3.7715    0.8039 C   0  0  0  0  0
    0.6878   -4.8354    0.9466 O   0  0  0  0  0
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   -3.4771   -4.5859    1.6998 C   0  0  0  0  0
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   -7.5847   -3.1249   -2.1607 C   0  0  0  0  0
   -8.2036   -3.9667   -3.1371 O   0  0  0  0  0
   -9.3020   -4.6727   -2.7240 C   0  0  0  0  0
   -9.4608   -5.9304   -3.3094 C   0  0  0  0  0
  -10.5400   -6.7432   -2.9576 C   0  0  0  0  0
  -11.4760   -6.2929   -2.0291 C   0  0  0  0  0
  -11.3366   -5.0279   -1.4617 C   0  0  0  0  0
  -10.2548   -4.2154   -1.8124 C   0  0  0  0  0
   -2.5472   -1.9947    4.3542 C   0  0  0  0  0
   -3.6966   -1.8314    4.7327 O   0  0  0  0  0
   -1.8960   -3.1364    4.6675 O   0  0  0  0  0
   -3.0799    0.6191    4.0292 H   0  0  0  0  0
   -3.3237   -0.1620    2.4716 H   0  0  0  0  0
   -0.8987   -0.6676    4.3066 H   0  0  0  0  0
   -2.2755    2.7361    3.8259 H   0  0  0  0  0
   -1.2372    3.2544    2.5277 H   0  0  0  0  0
    0.6644    1.8776    3.5795 H   0  0  0  0  0
   -0.4127    1.4864    4.9052 H   0  0  0  0  0
   -0.6052    3.8784    5.5268 H   0  0  0  0  0
    0.3281    4.3606    4.1153 H   0  0  0  0  0
    3.2909    3.4502    5.5147 H   0  0  0  0  0
   -0.3244    2.5536    0.6704 H   0  0  0  0  0
    1.3941    1.6587   -0.8240 H   0  0  0  0  0
    1.8975   -0.7476   -0.8563 H   0  0  0  0  0
    1.7342   -2.8179    0.2336 H   0  0  0  0  0
   -1.5294   -5.1646    2.4281 H   0  0  0  0  0
   -4.0101   -5.1785    2.4390 H   0  0  0  0  0
   -4.0160   -2.5281   -0.9665 H   0  0  0  0  0
   -1.5860   -2.5084   -0.9621 H   0  0  0  0  0
   -5.9384   -2.1517   -0.2034 H   0  0  0  0  0
   -7.2877   -2.8916    0.6167 H   0  0  0  0  0
   -7.3082   -4.8377   -0.8414 H   0  0  0  0  0
   -5.8733   -4.3396   -1.6770 H   0  0  0  0  0
   -6.9056   -2.4612   -2.7099 H   0  0  0  0  0
   -8.3032   -2.4619   -1.6698 H   0  0  0  0  0
   -8.7308   -6.2854   -4.0321 H   0  0  0  0  0
  -10.6480   -7.7264   -3.4076 H   0  0  0  0  0
  -12.3172   -6.9233   -1.7534 H   0  0  0  0  0
  -12.0744   -4.6687   -0.7487 H   0  0  0  0  0
  -10.1983   -3.2272   -1.3712 H   0  0  0  0  0
   -2.5666   -3.6826    5.1270 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  4 16  1  0  0  0
  4  5  2  0  0  0
  5 13  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  8 46  1  0  0  0
  9 10  1  0  0  0
  9 47  1  0  0  0
  9 48  1  0  0  0
 10 12  1  0  0  0
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 16 17  1  0  0  0
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 20 21  2  0  0  0
 20 25  1  0  0  0
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 29 30  1  0  0  0
 29 62  1  0  0  0
 29 63  1  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 64  1  0  0  0
 33 34  2  0  0  0
 33 65  1  0  0  0
 34 35  1  0  0  0
 34 66  1  0  0  0
 35 36  2  0  0  0
 35 67  1  0  0  0
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 37 39  1  0  0  0
 37 38  2  0  0  0
 39 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3342961

>  <PubChem CID>
23124716

>  <Formula>
C29H30N2O8

>  <Molecular Weight>
534.565000

>  <IUPAC Name>
4-(3-carboxypropyl)-8-[[4-(3-phenoxypropoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1C(OC2=C(N1CCCC(=O)O)C=CC=C2NC(=O)C3=CC=C(C=C3)OCCCOC4=CC=CC=C4)C(=O)O

>  <Isomeric SMILES>
C1C(OC2=C(N1CCCC(=O)O)C=CC=C2NC(=O)C3=CC=C(C=C3)OCCCOC4=CC=CC=C4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C29H30N2O8/c32-26(33)11-5-16-31-19-25(29(35)36)39-27-23(9-4-10-24(27)31)30-28(34)20-12-14-22(15-13-20)38-18-6-17-37-21-7-2-1-3-8-21/h1-4,7-10,12-15,25H,5-6,11,16-19H2,(H,30,34)(H,32,33)(H,35,36)

>  <InChI Key>
QJLULXIBQDCMAN-UHFFFAOYSA-N

