
 CHEMBL2031295

 57 59  0  0  0  0  0  0  0  0999 V2000
    6.1715    6.5374   -4.4858 C   0  0  0  0  0
    4.8315    6.8786   -4.1447 O   0  0  0  0  0
    4.6908    7.8572   -3.1911 C   0  0  0  0  0
    3.6172    7.6365   -2.3176 C   0  0  0  0  0
    3.3305    8.5699   -1.3235 C   0  0  0  0  0
    4.1167    9.7258   -1.2063 C   0  0  0  0  0
    5.1687    9.9805   -2.0931 C   0  0  0  0  0
    5.4623    9.0342   -3.0970 C   0  0  0  0  0
    6.3743    9.2621   -4.0986 O   0  0  0  0  0
    7.6454    9.7496   -3.6837 C   0  0  0  0  0
    5.9076   11.1364   -2.0706 O   0  0  0  0  0
    5.5517   12.1371   -1.1229 C   0  0  0  0  0
    2.1265    8.4783   -0.4577 C   0  0  0  0  0
    1.5830    9.5284   -0.1164 O   0  0  0  0  0
    1.6893    7.2155   -0.0826 N   0  0  0  0  0
    0.5009    6.9591    0.5646 C   0  0  0  0  0
    0.0114    5.7816    0.7996 N   0  0  0  0  0
    0.5701    4.5381    0.5124 C   0  0  0  0  0
    1.1690    4.1777   -0.6950 C   0  0  0  0  0
    1.6740    2.8739   -0.9090 C   0  0  0  0  0
    1.4551    1.8975    0.0781 C   0  0  0  0  0
    0.8168    2.2424    1.2713 C   0  0  0  0  0
    0.3972    3.5527    1.4866 C   0  0  0  0  0
    1.8776    0.2270   -0.0800 Cl  0  0  0  0  0
    2.4372    2.6735   -2.1877 C   0  0  0  0  0
    2.3066    3.5160   -3.0723 O   0  0  0  0  0
    3.2756    1.5803   -2.2403 N   0  0  0  0  0
    4.1230    1.1740   -3.2893 C   0  0  0  0  0
    4.3679    1.9269   -4.4368 C   0  0  0  0  0
    5.2135    1.4330   -5.4355 C   0  0  0  0  0
    5.8165    0.1843   -5.2952 C   0  0  0  0  0
    5.5860   -0.5695   -4.1483 C   0  0  0  0  0
    4.7492   -0.0726   -3.1474 C   0  0  0  0  0
   -0.2334    8.0074    1.0088 N   0  0  0  0  0
    6.5382    7.1727   -5.2972 H   0  0  0  0  0
    6.8430    6.5717   -3.6205 H   0  0  0  0  0
    6.1670    5.5088   -4.8596 H   0  0  0  0  0
    2.9952    6.7588   -2.4752 H   0  0  0  0  0
    3.8487   10.4408   -0.4335 H   0  0  0  0  0
    8.3989    9.2876   -4.3293 H   0  0  0  0  0
    7.8914    9.4859   -2.6497 H   0  0  0  0  0
    7.6984   10.8318   -3.8374 H   0  0  0  0  0
    6.2145   12.9939   -1.2755 H   0  0  0  0  0
    5.7029   11.7790   -0.0992 H   0  0  0  0  0
    4.5237   12.4819   -1.2758 H   0  0  0  0  0
    2.2496    6.4203   -0.3367 H   0  0  0  0  0
    1.2318    4.9094   -1.4969 H   0  0  0  0  0
    0.6297    1.4958    2.0400 H   0  0  0  0  0
   -0.1088    3.8093    2.4158 H   0  0  0  0  0
    3.2455    0.9437   -1.4530 H   0  0  0  0  0
    3.9204    2.9045   -4.5832 H   0  0  0  0  0
    5.3947    2.0264   -6.3279 H   0  0  0  0  0
    6.4632   -0.2004   -6.0800 H   0  0  0  0  0
    6.0509   -1.5452   -4.0341 H   0  0  0  0  0
    4.5794   -0.6840   -2.2646 H   0  0  0  0  0
   -0.0074    8.9257    0.6297 H   0  0  0  0  0
   -1.2078    7.8170    1.1952 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  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  6  2  0  0  0
  5 13  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 12 43  1  0  0  0
 12 44  1  0  0  0
 12 45  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 16 34  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 48  1  0  0  0
 23 49  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 50  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 51  1  0  0  0
 30 31  2  0  0  0
 30 52  1  0  0  0
 31 32  1  0  0  0
 31 53  1  0  0  0
 32 33  2  0  0  0
 32 54  1  0  0  0
 33 55  1  0  0  0
 34 56  1  0  0  0
 34 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2031295

>  <PubChem CID>
136210508

>  <Formula>
C24H23ClN4O5

>  <Molecular Weight>
482.921000

>  <IUPAC Name>
N-[N'-[4-chloro-3-(phenylcarbamoyl)phenyl]carbamimidoyl]-3,4,5-trimethoxybenzamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC(=CC(=C1OC)OC)C(=O)NC(=NC2=CC(=C(C=C2)Cl)C(=O)NC3=CC=CC=C3)N

>  <Isomeric SMILES>
COC1=CC(=CC(=C1OC)OC)C(=O)NC(=NC2=CC(=C(C=C2)Cl)C(=O)NC3=CC=CC=C3)N

>  <InChI Std. ID>
InChI=1S/C24H23ClN4O5/c1-32-19-11-14(12-20(33-2)21(19)34-3)22(30)29-24(26)28-16-9-10-18(25)17(13-16)23(31)27-15-7-5-4-6-8-15/h4-13H,1-3H3,(H,27,31)(H3,26,28,29,30)

>  <InChI Key>
BZLYWEGZFZTCMX-UHFFFAOYSA-N

