
 CHEMBL3401686

 71 74  0  0  0  0  0  0  0  0999 V2000
    2.4184   -7.4493   -1.2028 C   0  0  0  0  0
    1.0377   -7.0543   -1.7058 C   0  0  0  0  0
    0.5939   -5.8915   -1.0064 O   0  0  0  0  0
    1.5074   -4.8613   -1.1167 C   0  0  0  0  0
    2.8811   -5.0898   -1.3780 C   0  0  0  0  0
    3.4174   -6.3958   -1.5018 N   0  0  0  0  0
    4.7436   -6.6295   -0.8938 C   0  0  0  0  0
    5.5571   -7.5928   -1.7672 C   0  0  0  0  0
    6.9913   -7.7485   -1.2758 C   0  0  0  0  0
    7.0449   -8.3861    0.0844 C   0  0  0  0  0
    7.0287   -7.7988    1.1518 O   0  0  0  0  0
    7.0574   -9.7303    0.0320 O   0  0  0  0  0
    3.6820   -3.9539   -1.5806 C   0  0  0  0  0
    3.1740   -2.6587   -1.4338 C   0  0  0  0  0
    1.8392   -2.4616   -1.0925 C   0  0  0  0  0
    1.0017   -3.5623   -0.9228 C   0  0  0  0  0
   -0.3355   -3.4457   -0.6400 O   0  0  0  0  0
   -0.6761   -2.4087    0.2836 C   0  0  0  0  0
   -1.9743   -2.7144    1.0032 C   0  0  0  0  0
   -2.7483   -3.8439    0.7076 C   0  0  0  0  0
   -3.9357   -4.1055    1.4022 C   0  0  0  0  0
   -4.3687   -3.2431    2.4085 C   0  0  0  0  0
   -3.6010   -2.1182    2.7129 C   0  0  0  0  0
   -2.4206   -1.8485    2.0122 C   0  0  0  0  0
   -5.4834   -3.4144    3.1848 O   0  0  0  0  0
   -6.5042   -4.2537    2.6483 C   0  0  0  0  0
   -7.6285   -4.4167    3.6705 C   0  0  0  0  0
   -8.2806   -3.0958    4.0896 C   0  0  0  0  0
   -9.4823   -3.3682    5.0036 C   0  0  0  0  0
  -10.1588   -2.1214    5.5180 C   0  0  0  0  0
  -10.7522   -1.2074    4.6368 C   0  0  0  0  0
  -11.4125   -0.0776    5.1239 C   0  0  0  0  0
  -11.4939    0.1471    6.4966 C   0  0  0  0  0
  -10.9127   -0.7568    7.3831 C   0  0  0  0  0
  -10.2491   -1.8849    6.8970 C   0  0  0  0  0
    0.0758   -8.1983   -1.4382 C   0  0  0  0  0
   -0.8318   -8.2457   -0.6242 O   0  0  0  0  0
    0.2914   -9.2638   -2.2451 O   0  0  0  0  0
    2.7412   -8.3880   -1.6674 H   0  0  0  0  0
    2.3834   -7.6169   -0.1169 H   0  0  0  0  0
    1.0205   -6.8479   -2.7843 H   0  0  0  0  0
    4.6134   -7.0413    0.1146 H   0  0  0  0  0
    5.3252   -5.7116   -0.7665 H   0  0  0  0  0
    5.5796   -7.2168   -2.7970 H   0  0  0  0  0
    5.0682   -8.5739   -1.7997 H   0  0  0  0  0
    7.5016   -6.7814   -1.2212 H   0  0  0  0  0
    7.5707   -8.3634   -1.9731 H   0  0  0  0  0
    7.0785  -10.0088    0.9721 H   0  0  0  0  0
    4.7199   -4.0557   -1.8862 H   0  0  0  0  0
    3.8249   -1.8034   -1.5988 H   0  0  0  0  0
    1.4655   -1.4478   -1.0019 H   0  0  0  0  0
   -0.8014   -1.4721   -0.2725 H   0  0  0  0  0
    0.1079   -2.2919    1.0437 H   0  0  0  0  0
   -2.4258   -4.5484   -0.0579 H   0  0  0  0  0
   -4.4758   -5.0089    1.1432 H   0  0  0  0  0
   -3.9247   -1.4447    3.5023 H   0  0  0  0  0
   -1.8450   -0.9626    2.2709 H   0  0  0  0  0
   -6.1161   -5.2566    2.4411 H   0  0  0  0  0
   -6.8974   -3.8135    1.7240 H   0  0  0  0  0
   -7.2248   -4.9046    4.5664 H   0  0  0  0  0
   -8.3879   -5.0855    3.2476 H   0  0  0  0  0
   -8.5977   -2.5439    3.1970 H   0  0  0  0  0
   -7.5510   -2.4661    4.6135 H   0  0  0  0  0
   -9.1524   -3.9826    5.8512 H   0  0  0  0  0
  -10.2314   -3.9663    4.4687 H   0  0  0  0  0
  -10.7119   -1.3732    3.5630 H   0  0  0  0  0
  -11.8686    0.6243    4.4311 H   0  0  0  0  0
  -12.0124    1.0234    6.8751 H   0  0  0  0  0
  -10.9795   -0.5866    8.4546 H   0  0  0  0  0
   -9.8082   -2.5828    7.6055 H   0  0  0  0  0
   -0.4232   -9.8888   -1.9943 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 41  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 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
  9 47  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 48  1  0  0  0
 13 14  2  0  0  0
 13 49  1  0  0  0
 14 15  1  0  0  0
 14 50  1  0  0  0
 15 16  2  0  0  0
 15 51  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 52  1  0  0  0
 18 53  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 54  1  0  0  0
 21 22  2  0  0  0
 21 55  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 56  1  0  0  0
 24 57  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 58  1  0  0  0
 26 59  1  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 27 61  1  0  0  0
 28 29  1  0  0  0
 28 62  1  0  0  0
 28 63  1  0  0  0
 29 30  1  0  0  0
 29 64  1  0  0  0
 29 65  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 66  1  0  0  0
 32 33  2  0  0  0
 32 67  1  0  0  0
 33 34  1  0  0  0
 33 68  1  0  0  0
 34 35  2  0  0  0
 34 69  1  0  0  0
 35 70  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3401686

>  <PubChem CID>
11249398

>  <Formula>
C30H33NO7

>  <Molecular Weight>
519.594000

>  <IUPAC Name>
4-(3-carboxypropyl)-8-[[4-(4-phenylbutoxy)phenyl]methoxy]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1C(OC2=C(N1CCCC(=O)O)C=CC=C2OCC3=CC=C(C=C3)OCCCCC4=CC=CC=C4)C(=O)O

>  <Isomeric SMILES>
C1C(OC2=C(N1CCCC(=O)O)C=CC=C2OCC3=CC=C(C=C3)OCCCCC4=CC=CC=C4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C30H33NO7/c32-28(33)13-7-18-31-20-27(30(34)35)38-29-25(31)11-6-12-26(29)37-21-23-14-16-24(17-15-23)36-19-5-4-10-22-8-2-1-3-9-22/h1-3,6,8-9,11-12,14-17,27H,4-5,7,10,13,18-21H2,(H,32,33)(H,34,35)

>  <InChI Key>
LCGNELSSXGIQNV-UHFFFAOYSA-N

