
 CHEMBL3342962

 72 75  0  0  0  0  0  0  0  0999 V2000
    3.7384   -7.0220   -1.3221 C   0  0  0  0  0
    2.3400   -6.8897   -0.7426 C   0  0  0  0  0
    2.0057   -5.5136   -0.5007 O   0  0  0  0  0
    2.1937   -4.7161   -1.6103 C   0  0  0  0  0
    3.1380   -5.0601   -2.6129 C   0  0  0  0  0
    3.8495   -6.2673   -2.5771 N   0  0  0  0  0
    4.0891   -7.0212   -3.8134 C   0  0  0  0  0
    2.7856   -7.5661   -4.3977 C   0  0  0  0  0
    3.0313   -8.3152   -5.6993 C   0  0  0  0  0
    1.7207   -8.7638   -6.2745 C   0  0  0  0  0
    1.0796   -9.7382   -5.9254 O   0  0  0  0  0
    1.2466   -7.9218   -7.2112 O   0  0  0  0  0
    3.3765   -4.1205   -3.6274 C   0  0  0  0  0
    2.7285   -2.8851   -3.6455 C   0  0  0  0  0
    1.7987   -2.5708   -2.6596 C   0  0  0  0  0
    1.4881   -3.4949   -1.6576 C   0  0  0  0  0
    0.4952   -3.0887   -0.7398 N   0  0  0  0  0
   -0.3819   -3.8036    0.0427 C   0  0  0  0  0
   -0.9045   -3.2602    1.0155 O   0  0  0  0  0
   -0.8122   -5.1771   -0.3168 C   0  0  0  0  0
   -1.0382   -5.5539   -1.6472 C   0  0  0  0  0
   -1.4179   -6.8648   -1.9446 C   0  0  0  0  0
   -1.5681   -7.7937   -0.9140 C   0  0  0  0  0
   -1.4269   -7.4037    0.4155 C   0  0  0  0  0
   -1.0530   -6.0929    0.7164 C   0  0  0  0  0
   -1.9178   -9.0918   -1.1646 O   0  0  0  0  0
   -0.9127   -9.7929   -1.9116 C   0  0  0  0  0
   -0.1866  -10.7658   -0.9848 C   0  0  0  0  0
    1.0226  -11.3860   -1.6763 C   0  0  0  0  0
    1.7080  -12.4316   -0.7993 C   0  0  0  0  0
    2.8910  -12.9154   -1.4412 O   0  0  0  0  0
    4.0297  -12.1661   -1.3298 C   0  0  0  0  0
    4.9497  -12.3323   -2.3684 C   0  0  0  0  0
    6.1603  -11.6358   -2.3663 C   0  0  0  0  0
    6.4650  -10.7760   -1.3139 C   0  0  0  0  0
    5.5605  -10.6196   -0.2662 C   0  0  0  0  0
    4.3469  -11.3147   -0.2725 C   0  0  0  0  0
    2.3013   -7.6183    0.5900 C   0  0  0  0  0
    2.4641   -8.8233    0.7211 O   0  0  0  0  0
    2.0892   -6.8008    1.6514 O   0  0  0  0  0
    3.9960   -8.0767   -1.4739 H   0  0  0  0  0
    4.4797   -6.6156   -0.6214 H   0  0  0  0  0
    1.5746   -7.3308   -1.3907 H   0  0  0  0  0
    4.7714   -7.8546   -3.6024 H   0  0  0  0  0
    4.6124   -6.4035   -4.5515 H   0  0  0  0  0
    2.0765   -6.7489   -4.5796 H   0  0  0  0  0
    2.2996   -8.2327   -3.6740 H   0  0  0  0  0
    3.6591   -9.1991   -5.5421 H   0  0  0  0  0
    3.5493   -7.6844   -6.4309 H   0  0  0  0  0
    0.3873   -8.3136   -7.4753 H   0  0  0  0  0
    4.1185   -4.3132   -4.3971 H   0  0  0  0  0
    2.9557   -2.1662   -4.4291 H   0  0  0  0  0
    1.2956   -1.6076   -2.7045 H   0  0  0  0  0
    0.3990   -2.0905   -0.5916 H   0  0  0  0  0
   -0.9242   -4.8368   -2.4553 H   0  0  0  0  0
   -1.5953   -7.1568   -2.9758 H   0  0  0  0  0
   -1.5926   -8.1209    1.2155 H   0  0  0  0  0
   -0.9354   -5.7923    1.7558 H   0  0  0  0  0
   -0.1943   -9.1229   -2.4006 H   0  0  0  0  0
   -1.4259  -10.3496   -2.7038 H   0  0  0  0  0
   -0.8868  -11.5432   -0.6553 H   0  0  0  0  0
    0.1333  -10.2439   -0.0750 H   0  0  0  0  0
    1.7347  -10.5972   -1.9476 H   0  0  0  0  0
    0.7221  -11.8553   -2.6217 H   0  0  0  0  0
    1.0398  -13.2950   -0.6955 H   0  0  0  0  0
    1.8878  -12.0769    0.2194 H   0  0  0  0  0
    4.7184  -13.0098   -3.1865 H   0  0  0  0  0
    6.8669  -11.7746   -3.1798 H   0  0  0  0  0
    7.4108  -10.2412   -1.3009 H   0  0  0  0  0
    5.7979   -9.9649    0.5689 H   0  0  0  0  0
    3.6857  -11.1779    0.5766 H   0  0  0  0  0
    1.9609   -5.8752    1.3411 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 43  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 44  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  8 47  1  0  0  0
  9 10  1  0  0  0
  9 48  1  0  0  0
  9 49  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 50  1  0  0  0
 13 14  2  0  0  0
 13 51  1  0  0  0
 14 15  1  0  0  0
 14 52  1  0  0  0
 15 16  2  0  0  0
 15 53  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 54  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 55  1  0  0  0
 22 23  2  0  0  0
 22 56  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 57  1  0  0  0
 25 58  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 59  1  0  0  0
 27 60  1  0  0  0
 28 29  1  0  0  0
 28 61  1  0  0  0
 28 62  1  0  0  0
 29 30  1  0  0  0
 29 63  1  0  0  0
 29 64  1  0  0  0
 30 31  1  0  0  0
 30 65  1  0  0  0
 30 66  1  0  0  0
 31 32  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 67  1  0  0  0
 34 35  2  0  0  0
 34 68  1  0  0  0
 35 36  1  0  0  0
 35 69  1  0  0  0
 36 37  2  0  0  0
 36 70  1  0  0  0
 37 71  1  0  0  0
 38 40  1  0  0  0
 38 39  2  0  0  0
 40 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3342962

>  <PubChem CID>
11284237

>  <Formula>
C30H32N2O8

>  <Molecular Weight>
548.592000

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

>  <XlogP>
4.5

>  <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)OCCCCOC4=CC=CC=C4)C(=O)O

>  <Isomeric SMILES>
C1C(OC2=C(N1CCCC(=O)O)C=CC=C2NC(=O)C3=CC=C(C=C3)OCCCCOC4=CC=CC=C4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C30H32N2O8/c33-27(34)12-7-17-32-20-26(30(36)37)40-28-24(10-6-11-25(28)32)31-29(35)21-13-15-23(16-14-21)39-19-5-4-18-38-22-8-2-1-3-9-22/h1-3,6,8-11,13-16,26H,4-5,7,12,17-20H2,(H,31,35)(H,33,34)(H,36,37)

>  <InChI Key>
IRNLQQDWCBJNCF-UHFFFAOYSA-N

