
 CHEMBL3704556

 61 64  0  0  0  0  0  0  0  0999 V2000
    2.5961   -2.5169   -0.5195 C   0  0  0  0  0
    1.8433   -1.6979   -1.5693 C   0  0  0  0  0
    1.5802   -2.5167   -2.8556 C   0  0  0  0  0
    0.2588   -2.8891   -2.3772 O   0  0  0  0  0
    0.3067   -1.8065   -1.4135 C   0  0  0  0  0
    2.3648   -0.2750   -1.8338 C   0  0  0  0  0
    2.0908    0.6448   -0.6448 C   0  0  0  0  0
    2.8732    0.6538    0.5228 C   0  0  0  0  0
    2.5454    1.4705    1.6121 C   0  0  0  0  0
    1.4429    2.3189    1.5305 C   0  0  0  0  0
    0.6631    2.3388    0.3749 C   0  0  0  0  0
    0.9832    1.5080   -0.6991 C   0  0  0  0  0
    3.3893    1.3775    2.6863 O   0  0  0  0  0
    2.8310    1.7362    3.9467 C   0  0  0  0  0
    3.7859   -0.2294   -2.2088 N   0  0  0  0  0
    4.2271    0.1383   -3.4016 C   0  0  0  0  0
    5.4328    0.4620   -3.9943 C   0  0  0  0  0
    4.7714    0.7312   -5.2987 C   0  0  0  0  0
    5.0185    1.1489   -6.4034 O   0  0  0  0  0
    3.4877    0.3294   -4.6754 C   0  0  0  0  0
    2.3724    0.2166   -5.1132 O   0  0  0  0  0
    6.6833    0.5612   -3.6048 N   0  0  0  0  0
    7.9155    0.5558   -4.3146 C   0  0  0  0  0
    8.0385    0.3484   -5.6858 C   0  0  0  0  0
    9.2986    0.2315   -6.2810 C   0  0  0  0  0
   10.4627    0.3524   -5.5187 C   0  0  0  0  0
   10.3872    0.6825   -4.1647 C   0  0  0  0  0
    9.1059    0.7394   -3.5702 C   0  0  0  0  0
    8.9289    0.9302   -2.2103 O   0  0  0  0  0
   11.5961    0.8686   -3.3071 C   0  0  0  0  0
   11.4409    0.6159   -2.1070 O   0  0  0  0  0
   12.8280    1.3230   -3.7929 N   0  0  0  0  0
   13.9102    1.4352   -2.8240 C   0  0  0  0  0
   13.0821    1.9913   -5.0620 C   0  0  0  0  0
    2.2167   -3.5448   -0.4682 H   0  0  0  0  0
    2.4785   -2.0936    0.4822 H   0  0  0  0  0
    3.6639   -2.5783   -0.7494 H   0  0  0  0  0
    2.2155   -3.3933   -3.0112 H   0  0  0  0  0
    1.5003   -1.9607   -3.7943 H   0  0  0  0  0
   -0.2915   -0.9587   -1.7675 H   0  0  0  0  0
   -0.0596   -2.1166   -0.4304 H   0  0  0  0  0
    1.7818    0.1413   -2.6648 H   0  0  0  0  0
    3.7423    0.0068    0.6169 H   0  0  0  0  0
    1.1750    2.9903    2.3386 H   0  0  0  0  0
   -0.1929    3.0037    0.3096 H   0  0  0  0  0
    0.3533    1.5448   -1.5869 H   0  0  0  0  0
    3.5890    1.5506    4.7135 H   0  0  0  0  0
    1.9593    1.1139    4.1769 H   0  0  0  0  0
    2.5782    2.8001    3.9920 H   0  0  0  0  0
    4.4297   -0.3151   -1.4261 H   0  0  0  0  0
    6.9093    0.5485   -2.6046 H   0  0  0  0  0
    7.1735    0.2168   -6.3242 H   0  0  0  0  0
    9.3665    0.0200   -7.3471 H   0  0  0  0  0
   11.4163    0.1670   -6.0028 H   0  0  0  0  0
    9.8181    0.8598   -1.7914 H   0  0  0  0  0
   13.8236    0.6822   -2.0357 H   0  0  0  0  0
   13.8614    2.4309   -2.3702 H   0  0  0  0  0
   14.8734    1.3079   -3.3265 H   0  0  0  0  0
   12.1931    2.1395   -5.6663 H   0  0  0  0  0
   13.8191    1.3954   -5.6172 H   0  0  0  0  0
   13.5088    2.9788   -4.8624 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  5  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6 15  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 11 12  2  0  0  0
 11 45  1  0  0  0
 12 46  1  0  0  0
 13 14  1  0  0  0
 14 47  1  0  0  0
 14 48  1  0  0  0
 14 49  1  0  0  0
 15 16  1  0  0  0
 15 50  1  0  0  0
 16 20  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 22  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 51  1  0  0  0
 23 28  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 25 26  2  0  0  0
 25 53  1  0  0  0
 26 27  1  0  0  0
 26 54  1  0  0  0
 27 28  2  0  0  0
 27 30  1  0  0  0
 28 29  1  0  0  0
 29 55  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 34  1  0  0  0
 32 33  1  0  0  0
 33 56  1  0  0  0
 33 57  1  0  0  0
 33 58  1  0  0  0
 34 59  1  0  0  0
 34 60  1  0  0  0
 34 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3704556

>  <PubChem CID>
71525511

>  <Formula>
C25H27N3O6

>  <Molecular Weight>
465.506000

>  <IUPAC Name>
2-hydroxy-3-[[2-[[(3-methoxyphenyl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1(COC1)C(C2=CC(=CC=C2)OC)NC3=C(C(=O)C3=O)NC4=CC=CC(=C4O)C(=O)N(C)C

>  <Isomeric SMILES>
CC1(COC1)C(C2=CC(=CC=C2)OC)NC3=C(C(=O)C3=O)NC4=CC=CC(=C4O)C(=O)N(C)C

>  <InChI Std. ID>
InChI=1S/C25H27N3O6/c1-25(12-34-13-25)23(14-7-5-8-15(11-14)33-4)27-19-18(21(30)22(19)31)26-17-10-6-9-16(20(17)29)24(32)28(2)3/h5-11,23,26-27,29H,12-13H2,1-4H3

>  <InChI Key>
CQIBRHQYWMKXCL-UHFFFAOYSA-N

