
 CHEMBL3401687

 71 74  0  0  0  0  0  0  0  0999 V2000
    3.8078    1.6982    0.2059 C   0  0  0  0  0
    4.0295    0.2151   -0.0779 C   0  0  0  0  0
    2.9436   -0.5726    0.4106 O   0  0  0  0  0
    1.6993   -0.0787    0.0752 C   0  0  0  0  0
    0.6275   -0.9955    0.1205 C   0  0  0  0  0
   -0.6697   -0.5366   -0.1414 C   0  0  0  0  0
   -0.8926    0.7961   -0.4768 C   0  0  0  0  0
    0.1804    1.6835   -0.5633 C   0  0  0  0  0
    1.4955    1.2702   -0.3008 C   0  0  0  0  0
    2.5606    2.1815   -0.4029 N   0  0  0  0  0
    2.6516    3.0111   -1.6131 C   0  0  0  0  0
    2.8216    2.1755   -2.8835 C   0  0  0  0  0
    2.8602    3.0539   -4.1260 C   0  0  0  0  0
    2.9010    2.1938   -5.3556 C   0  0  0  0  0
    3.8975    1.7047   -5.8584 O   0  0  0  0  0
    1.6768    1.9448   -5.8573 O   0  0  0  0  0
    0.8675   -2.4178    0.4320 C   0  0  0  0  0
    0.3253   -3.4174   -0.2848 C   0  0  0  0  0
    0.5597   -4.8594   -0.0901 C   0  0  0  0  0
    0.0746   -5.7490   -1.0608 C   0  0  0  0  0
    0.2549   -7.1289   -0.9258 C   0  0  0  0  0
    0.9023   -7.6431    0.1939 C   0  0  0  0  0
    1.4166   -6.7735    1.1518 C   0  0  0  0  0
    1.2352   -5.3914    1.0157 C   0  0  0  0  0
    1.0416   -9.0027    0.2446 O   0  0  0  0  0
    0.6834   -9.6000    1.4962 C   0  0  0  0  0
   -0.8353   -9.7260    1.6216 C   0  0  0  0  0
   -1.2373  -10.3258    2.9670 C   0  0  0  0  0
   -2.7564  -10.4677    3.0792 C   0  0  0  0  0
   -3.1651  -10.9656    4.4425 C   0  0  0  0  0
   -3.4644  -10.0580    5.4675 C   0  0  0  0  0
   -3.8218  -10.5165    6.7362 C   0  0  0  0  0
   -3.8788  -11.8850    6.9930 C   0  0  0  0  0
   -3.5768  -12.7958    5.9822 C   0  0  0  0  0
   -3.2194  -12.3391    4.7126 C   0  0  0  0  0
    5.3415   -0.1866    0.5840 C   0  0  0  0  0
    6.3808    0.4583    0.5570 O   0  0  0  0  0
    5.3171   -1.3765    1.2182 O   0  0  0  0  0
    4.6584    2.2985   -0.1388 H   0  0  0  0  0
    3.7341    1.8627    1.2899 H   0  0  0  0  0
    4.1418    0.0131   -1.1497 H   0  0  0  0  0
   -1.5187   -1.2133   -0.0795 H   0  0  0  0  0
   -1.9031    1.1468   -0.6689 H   0  0  0  0  0
   -0.0295    2.7209   -0.8078 H   0  0  0  0  0
    3.5010    3.6990   -1.5139 H   0  0  0  0  0
    1.7689    3.6553   -1.6978 H   0  0  0  0  0
    2.0034    1.4514   -2.9811 H   0  0  0  0  0
    3.7442    1.5859   -2.8272 H   0  0  0  0  0
    3.7450    3.7009   -4.1301 H   0  0  0  0  0
    1.9860    3.7125   -4.1804 H   0  0  0  0  0
    1.8439    1.3468   -6.6162 H   0  0  0  0  0
    1.5715   -2.5977    1.2382 H   0  0  0  0  0
   -0.3301   -3.1717   -1.1184 H   0  0  0  0  0
   -0.4453   -5.3783   -1.9414 H   0  0  0  0  0
   -0.1224   -7.8022   -1.6906 H   0  0  0  0  0
    1.9810   -7.1420    2.0020 H   0  0  0  0  0
    1.6398   -4.7453    1.7894 H   0  0  0  0  0
    1.1190   -9.0757    2.3528 H   0  0  0  0  0
    1.1258  -10.6030    1.4977 H   0  0  0  0  0
   -1.2154  -10.3430    0.7978 H   0  0  0  0  0
   -1.3053   -8.7424    1.5026 H   0  0  0  0  0
   -0.8617   -9.6852    3.7752 H   0  0  0  0  0
   -0.7604  -11.3059    3.0935 H   0  0  0  0  0
   -3.1300  -11.1562    2.3107 H   0  0  0  0  0
   -3.2436   -9.5040    2.8834 H   0  0  0  0  0
   -3.4195   -8.9870    5.2830 H   0  0  0  0  0
   -4.0546   -9.8053    7.5244 H   0  0  0  0  0
   -4.1566  -12.2413    7.9813 H   0  0  0  0  0
   -3.6185  -13.8630    6.1830 H   0  0  0  0  0
   -2.9823  -13.0613    3.9349 H   0  0  0  0  0
    6.2204   -1.4884    1.5791 H   0  0  0  0  0
  1  2  1  0  0  0
  1 10  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  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 17  1  0  0  0
  6  7  2  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  8  9  2  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 13  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 13 50  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 51  1  0  0  0
 17 18  2  0  0  0
 17 52  1  0  0  0
 18 19  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>
CHEMBL3401687

>  <PubChem CID>
23124680

>  <Formula>
C31H33NO6

>  <Molecular Weight>
515.606000

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

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1C(OC2=C(C=CC=C2N1CCCC(=O)O)C=CC3=CC=C(C=C3)OCCCCC4=CC=CC=C4)C(=O)O

>  <Isomeric SMILES>
C1C(OC2=C(C=CC=C2N1CCCC(=O)O)/C=C/C3=CC=C(C=C3)OCCCCC4=CC=CC=C4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C31H33NO6/c33-29(34)13-7-20-32-22-28(31(35)36)38-30-25(11-6-12-27(30)32)17-14-24-15-18-26(19-16-24)37-21-5-4-10-23-8-2-1-3-9-23/h1-3,6,8-9,11-12,14-19,28H,4-5,7,10,13,20-22H2,(H,33,34)(H,35,36)/b17-14+

>  <InChI Key>
COQHJBPMCKLGJJ-SAPNQHFASA-N

