
 CHEMBL213130

 49 51  0  0  0  0  0  0  0  0999 V2000
    8.3872    5.1941   -1.1203 C   0  0  0  0  0
    9.2679    4.3889   -1.9535 N   0  0  0  0  0
   10.3377    5.1080   -2.6302 C   0  0  0  0  0
    9.1178    3.0362   -2.2676 C   0  0  0  0  0
    9.9646    2.4230   -2.9259 O   0  0  0  0  0
    7.9609    2.2251   -1.8001 C   0  0  0  0  0
    8.1663    0.8680   -1.4810 C   0  0  0  0  0
    7.1118    0.0324   -1.0546 C   0  0  0  0  0
    5.8403    0.5946   -0.9434 C   0  0  0  0  0
    5.6097    1.9246   -1.3078 C   0  0  0  0  0
    6.6570    2.7259   -1.7660 C   0  0  0  0  0
    7.3960   -1.3380   -0.8301 N   0  0  0  0  0
    6.6314   -2.4098   -0.8505 C   0  0  0  0  0
    6.8142   -3.7534   -0.6163 C   0  0  0  0  0
    5.3936   -4.0554   -0.9171 C   0  0  0  0  0
    4.6498   -5.0052   -0.9655 O   0  0  0  0  0
    5.2023   -2.6169   -1.1959 C   0  0  0  0  0
    4.2299   -2.0053   -1.5711 O   0  0  0  0  0
    7.8019   -4.5521   -0.2593 N   0  0  0  0  0
    7.6599   -5.9955   -0.0502 C   0  0  0  0  0
    8.6595   -6.4451    1.0251 C   0  0  0  0  0
    8.6269   -7.9575    1.2277 C   0  0  0  0  0
    8.8572   -8.7024   -0.0836 C   0  0  0  0  0
    7.8705   -8.2607   -1.1605 C   0  0  0  0  0
    7.8976   -6.7467   -1.3657 C   0  0  0  0  0
    9.4069    0.2677   -1.5952 O   0  0  0  0  0
    7.8182    4.5826   -0.4195 H   0  0  0  0  0
    7.7115    5.7585   -1.7699 H   0  0  0  0  0
    8.9860    5.8950   -0.5305 H   0  0  0  0  0
   10.6413    5.9809   -2.0451 H   0  0  0  0  0
    9.9735    5.4304   -3.6099 H   0  0  0  0  0
   11.2129    4.4661   -2.7690 H   0  0  0  0  0
    5.0000    0.0174   -0.5734 H   0  0  0  0  0
    4.6002    2.3263   -1.2482 H   0  0  0  0  0
    6.4298    3.7314   -2.1048 H   0  0  0  0  0
    8.4140   -1.4421   -0.7692 H   0  0  0  0  0
    8.7559   -4.2045   -0.1718 H   0  0  0  0  0
    6.6515   -6.2247    0.3184 H   0  0  0  0  0
    8.4357   -5.9433    1.9745 H   0  0  0  0  0
    9.6767   -6.1408    0.7453 H   0  0  0  0  0
    9.3919   -8.2481    1.9564 H   0  0  0  0  0
    7.6569   -8.2492    1.6487 H   0  0  0  0  0
    9.8817   -8.5208   -0.4312 H   0  0  0  0  0
    8.7635   -9.7814    0.0838 H   0  0  0  0  0
    8.1057   -8.7655   -2.1043 H   0  0  0  0  0
    6.8577   -8.5719   -0.8760 H   0  0  0  0  0
    8.8654   -6.4560   -1.7948 H   0  0  0  0  0
    7.1356   -6.4686   -2.1037 H   0  0  0  0  0
    9.9548    0.8558   -2.1656 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 26  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
 10 11  2  0  0  0
 10 34  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 17  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 37  1  0  0  0
 20 25  1  0  0  0
 20 21  1  0  0  0
 20 38  1  0  0  0
 21 22  1  0  0  0
 21 39  1  0  0  0
 21 40  1  0  0  0
 22 23  1  0  0  0
 22 41  1  0  0  0
 22 42  1  0  0  0
 23 24  1  0  0  0
 23 43  1  0  0  0
 23 44  1  0  0  0
 24 25  1  0  0  0
 24 45  1  0  0  0
 24 46  1  0  0  0
 25 47  1  0  0  0
 25 48  1  0  0  0
 26 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL213130

>  <PubChem CID>
10269706

>  <Formula>
C19H23N3O4

>  <Molecular Weight>
357.410000

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

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN(C)C(=O)C1=C(C(=CC=C1)NC2=C(C(=O)C2=O)NC3CCCCC3)O

>  <Isomeric SMILES>
CN(C)C(=O)C1=C(C(=CC=C1)NC2=C(C(=O)C2=O)NC3CCCCC3)O

>  <InChI Std. ID>
InChI=1S/C19H23N3O4/c1-22(2)19(26)12-9-6-10-13(16(12)23)21-15-14(17(24)18(15)25)20-11-7-4-3-5-8-11/h6,9-11,20-21,23H,3-5,7-8H2,1-2H3

>  <InChI Key>
BPHCYUGAUVVSQI-UHFFFAOYSA-N

