
 CHEMBL3342950

 64 67  0  0  0  0  0  0  0  0999 V2000
   -2.4721    1.1569   -0.4561 C   0  0  0  0  0
   -1.3951    1.5798    0.5159 C   0  0  0  0  0
   -1.0629    0.7784    1.3893 O   0  0  0  0  0
   -0.8289    2.8442    0.3141 N   0  0  0  0  0
   -1.1170    3.6609   -0.8766 C   0  0  0  0  0
    0.1536    4.3145   -1.3927 C   0  0  0  0  0
    0.6792    5.2055   -0.4119 O   0  0  0  0  0
    0.8625    4.5801    0.8065 C   0  0  0  0  0
    0.1318    3.4383    1.2129 C   0  0  0  0  0
    0.3869    2.9318    2.4930 C   0  0  0  0  0
    1.3556    3.5071    3.3206 C   0  0  0  0  0
    2.1033    4.5953    2.8810 C   0  0  0  0  0
    1.8698    5.1364    1.6193 C   0  0  0  0  0
    2.6254    6.2141    1.0970 N   0  0  0  0  0
    3.9069    6.5508    1.4912 C   0  0  0  0  0
    4.5942    5.9368    2.2991 O   0  0  0  0  0
    4.5122    7.7275    0.8150 C   0  0  0  0  0
    3.7510    8.8365    0.4379 C   0  0  0  0  0
    4.3881    9.9611   -0.0958 C   0  0  0  0  0
    5.7750    9.9822   -0.2726 C   0  0  0  0  0
    6.5326    8.8712    0.0946 C   0  0  0  0  0
    5.9029    7.7493    0.6412 C   0  0  0  0  0
    6.2832   11.1603   -0.7445 O   0  0  0  0  0
    7.5133   11.0703   -1.4655 C   0  0  0  0  0
    7.8578   12.4713   -1.9643 C   0  0  0  0  0
    9.0538   12.4528   -2.9121 C   0  0  0  0  0
    9.4338   13.8676   -3.3523 C   0  0  0  0  0
   10.5604   13.8499   -4.3542 C   0  0  0  0  0
   10.2866   13.7750   -5.7265 C   0  0  0  0  0
   11.3281   13.7381   -6.6545 C   0  0  0  0  0
   12.6516   13.7708   -6.2195 C   0  0  0  0  0
   12.9347   13.8384   -4.8565 C   0  0  0  0  0
   11.8943   13.8754   -3.9268 C   0  0  0  0  0
   -0.1633    5.0938   -2.6556 C   0  0  0  0  0
   -0.2164    6.3053   -2.7893 O   0  0  0  0  0
   -0.3786    4.2886   -3.7191 O   0  0  0  0  0
   -3.2356    1.9326   -0.5524 H   0  0  0  0  0
   -2.9620    0.2533   -0.0786 H   0  0  0  0  0
   -2.0274    0.9199   -1.4264 H   0  0  0  0  0
   -1.5703    3.0610   -1.6683 H   0  0  0  0  0
   -1.8562    4.4127   -0.5695 H   0  0  0  0  0
    0.9302    3.5791   -1.6423 H   0  0  0  0  0
   -0.1624    2.0896    2.9015 H   0  0  0  0  0
    1.5342    3.0948    4.3111 H   0  0  0  0  0
    2.8522    5.0129    3.5480 H   0  0  0  0  0
    2.2720    6.5988    0.2271 H   0  0  0  0  0
    2.6770    8.8646    0.5972 H   0  0  0  0  0
    3.8011   10.8375   -0.3612 H   0  0  0  0  0
    7.6139    8.8592    0.0111 H   0  0  0  0  0
    6.5050    6.8982    0.9562 H   0  0  0  0  0
    7.3928   10.3851   -2.3133 H   0  0  0  0  0
    8.3241   10.7219   -0.8161 H   0  0  0  0  0
    8.0658   13.1159   -1.1006 H   0  0  0  0  0
    6.9858   12.9107   -2.4643 H   0  0  0  0  0
    8.8089   11.8411   -3.7899 H   0  0  0  0  0
    9.9100   11.9724   -2.4219 H   0  0  0  0  0
    9.7273   14.4683   -2.4819 H   0  0  0  0  0
    8.5656   14.3758   -3.7907 H   0  0  0  0  0
    9.2585   13.7446   -6.0802 H   0  0  0  0  0
   11.1064   13.6828   -7.7169 H   0  0  0  0  0
   13.4623   13.7422   -6.9426 H   0  0  0  0  0
   13.9668   13.8614   -4.5169 H   0  0  0  0  0
   12.1306   13.9242   -2.8663 H   0  0  0  0  0
   -0.5040    4.9089   -4.4706 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 12 13  2  0  0  0
 12 45  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 19 20  2  0  0  0
 19 48  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 49  1  0  0  0
 22 50  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 51  1  0  0  0
 24 52  1  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 25 54  1  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 26 56  1  0  0  0
 27 28  1  0  0  0
 27 57  1  0  0  0
 27 58  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 59  1  0  0  0
 30 31  2  0  0  0
 30 60  1  0  0  0
 31 32  1  0  0  0
 31 61  1  0  0  0
 32 33  2  0  0  0
 32 62  1  0  0  0
 33 63  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3342950

>  <PubChem CID>
118716774

>  <Formula>
C28H28N2O6

>  <Molecular Weight>
488.540000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(=O)N1CC(OC2=C1C=CC=C2NC(=O)C3=CC=C(C=C3)OCCCCC4=CC=CC=C4)C(=O)O

>  <Isomeric SMILES>
CC(=O)N1CC(OC2=C1C=CC=C2NC(=O)C3=CC=C(C=C3)OCCCCC4=CC=CC=C4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C28H28N2O6/c1-19(31)30-18-25(28(33)34)36-26-23(11-7-12-24(26)30)29-27(32)21-13-15-22(16-14-21)35-17-6-5-10-20-8-3-2-4-9-20/h2-4,7-9,11-16,25H,5-6,10,17-18H2,1H3,(H,29,32)(H,33,34)

>  <InChI Key>
IMSUYCTYIZAUQJ-UHFFFAOYSA-N

