
 CHEMBL433052

 54 55  0  0  0  0  0  0  0  0999 V2000
    4.2321    1.8051    4.6963 C   0  0  0  0  0
    4.5936    3.1055    5.4117 C   0  0  0  0  0
    4.8440    4.2457    4.5046 N   0  0  0  0  0
    5.0378    5.4993    5.2663 C   0  0  0  0  0
    3.8423    5.9156    6.1216 C   0  0  0  0  0
    6.0102    3.9758    3.6314 C   0  0  0  0  0
    6.3329    5.0467    2.5728 C   0  0  0  0  0
    7.4159    4.6238    1.6989 N   0  0  0  0  0
    8.0191    5.5096    0.8404 C   0  0  0  0  0
    7.7232    6.6988    0.8060 O   0  0  0  0  0
    9.1071    4.9819   -0.0466 C   0  0  0  0  0
    9.9356    5.9617   -0.6249 C   0  0  0  0  0
   11.0027    5.6019   -1.4447 C   0  0  0  0  0
   11.2842    4.2545   -1.6990 C   0  0  0  0  0
   10.4204    3.2862   -1.1699 C   0  0  0  0  0
    9.3606    3.6200   -0.3086 C   0  0  0  0  0
    8.5252    2.6631    0.2259 O   0  0  0  0  0
    9.1095    1.3887    0.5262 C   0  0  0  0  0
    8.3807    0.7942    1.7421 C   0  0  0  0  0
    6.9533    0.3348    1.4221 C   0  0  0  0  0
    6.9272   -0.6482    0.2522 C   0  0  0  0  0
    7.5853   -0.0526   -0.9823 C   0  0  0  0  0
    8.9836    0.3807   -0.6214 C   0  0  0  0  0
    9.9698   -0.0529   -1.2201 O   0  0  0  0  0
   12.2506    3.8600   -2.6404 N   0  0  0  0  0
   11.9943    6.8515   -2.1111 Cl  0  0  0  0  0
    3.9004    1.0605    5.4280 H   0  0  0  0  0
    5.0854    1.3739    4.1654 H   0  0  0  0  0
    3.4153    1.9603    3.9837 H   0  0  0  0  0
    5.4563    2.9335    6.0677 H   0  0  0  0  0
    3.7381    3.3289    6.0572 H   0  0  0  0  0
    5.1954    6.3272    4.5674 H   0  0  0  0  0
    5.9314    5.4350    5.9000 H   0  0  0  0  0
    2.9154    5.9057    5.5391 H   0  0  0  0  0
    3.9914    6.9349    6.4949 H   0  0  0  0  0
    3.7173    5.2698    6.9956 H   0  0  0  0  0
    5.8244    3.0553    3.0672 H   0  0  0  0  0
    6.9061    3.7921    4.2392 H   0  0  0  0  0
    6.6411    5.9881    3.0397 H   0  0  0  0  0
    5.4588    5.2489    1.9435 H   0  0  0  0  0
    7.5590    3.6362    1.5279 H   0  0  0  0  0
    9.7482    7.0168   -0.4296 H   0  0  0  0  0
   10.5985    2.2596   -1.4694 H   0  0  0  0  0
   10.1663    1.4985    0.8031 H   0  0  0  0  0
    8.3378    1.5332    2.5506 H   0  0  0  0  0
    8.9487   -0.0681    2.1144 H   0  0  0  0  0
    6.5195   -0.1445    2.3076 H   0  0  0  0  0
    6.3258    1.2021    1.1876 H   0  0  0  0  0
    7.4547   -1.5660    0.5416 H   0  0  0  0  0
    5.8941   -0.9298    0.0237 H   0  0  0  0  0
    7.6334   -0.7953   -1.7853 H   0  0  0  0  0
    7.0315    0.8149   -1.3555 H   0  0  0  0  0
   12.6141    2.9200   -2.5133 H   0  0  0  0  0
   12.9843    4.5534   -2.7728 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  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 13 14  2  0  0  0
 13 26  1  0  0  0
 14 15  1  0  0  0
 14 25  1  0  0  0
 15 16  2  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 18 23  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 21 50  1  0  0  0
 22 23  1  0  0  0
 22 51  1  0  0  0
 22 52  1  0  0  0
 23 24  2  0  0  0
 25 53  1  0  0  0
 25 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL433052

>  <PubChem CID>
14116891

>  <Formula>
C19H28ClN3O3

>  <Molecular Weight>
381.901000

>  <IUPAC Name>
4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(2-oxocyclohexyl)oxybenzamide

>  <XlogP>
3.300

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC2CCCCC2=O)N)Cl

>  <Isomeric SMILES>
CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC2CCCCC2=O)N)Cl

>  <InChI Std. ID>
InChI=1S/C19H28ClN3O3/c1-3-23(4-2)10-9-22-19(25)13-11-14(20)15(21)12-18(13)26-17-8-6-5-7-16(17)24/h11-12,17H,3-10,21H2,1-2H3,(H,22,25)

>  <InChI Key>
QIIYAJZQOKYUDR-UHFFFAOYSA-N

