
 CHEMBL291051

 59 60  0  0  0  0  0  0  0  0999 V2000
    2.5849    3.8405    2.8267 C   0  0  0  0  0
    3.7445    3.4076    1.9341 C   0  0  0  0  0
    4.6624    4.4480    1.4650 N   0  0  0  0  0
    4.2954    5.0545    0.1804 C   0  0  0  0  0
    3.1065    6.0057    0.1819 C   0  0  0  0  0
    5.0951    5.3882    2.5091 C   0  0  0  0  0
    6.2201    6.3630    2.1091 C   0  0  0  0  0
    7.3660    5.7033    1.5156 N   0  0  0  0  0
    8.0287    6.2042    0.4320 C   0  0  0  0  0
    7.6467    7.2077   -0.1692 O   0  0  0  0  0
    9.2894    5.5172   -0.0025 C   0  0  0  0  0
   10.0579    6.2312   -0.9426 C   0  0  0  0  0
   11.2709    5.7305   -1.3999 C   0  0  0  0  0
   11.7242    4.4727   -0.9814 C   0  0  0  0  0
   10.9754    3.7773   -0.0186 C   0  0  0  0  0
    9.7646    4.2802    0.4885 C   0  0  0  0  0
    8.9893    3.5978    1.3948 O   0  0  0  0  0
    9.5975    2.6769    2.3243 C   0  0  0  0  0
    9.9479    3.4130    3.6291 C   0  0  0  0  0
    8.7244    3.8445    4.4410 C   0  0  0  0  0
    7.6879    2.7372    4.6123 C   0  0  0  0  0
    7.3514    2.0514    3.2903 C   0  0  0  0  0
    8.6128    1.5153    2.6029 C   0  0  0  0  0
    9.3041    0.5526    3.4178 O   0  0  0  0  0
    8.5967   -0.6603    3.6306 C   0  0  0  0  0
   13.0020    3.9957   -1.3299 N   0  0  0  0  0
   12.1852    6.6725   -2.5232 Cl  0  0  0  0  0
    1.9489    2.9759    3.0475 H   0  0  0  0  0
    1.9562    4.5986    2.3567 H   0  0  0  0  0
    2.9400    4.2326    3.7852 H   0  0  0  0  0
    3.3484    2.8425    1.0808 H   0  0  0  0  0
    4.3362    2.6790    2.5015 H   0  0  0  0  0
    4.1065    4.2584   -0.5502 H   0  0  0  0  0
    5.1598    5.5884   -0.2301 H   0  0  0  0  0
    2.1694    5.4761    0.3715 H   0  0  0  0  0
    3.0144    6.4787   -0.8023 H   0  0  0  0  0
    3.2184    6.8052    0.9192 H   0  0  0  0  0
    5.4667    4.8021    3.3586 H   0  0  0  0  0
    4.2514    5.9823    2.8822 H   0  0  0  0  0
    6.5831    6.8751    3.0069 H   0  0  0  0  0
    5.8330    7.1370    1.4349 H   0  0  0  0  0
    7.6884    4.8302    1.9125 H   0  0  0  0  0
    9.7124    7.1981   -1.3053 H   0  0  0  0  0
   11.3684    2.8195    0.3024 H   0  0  0  0  0
   10.5154    2.2270    1.9390 H   0  0  0  0  0
   10.5485    4.3038    3.4056 H   0  0  0  0  0
   10.5677    2.7588    4.2531 H   0  0  0  0  0
    9.0497    4.1898    5.4286 H   0  0  0  0  0
    8.2518    4.7071    3.9616 H   0  0  0  0  0
    8.0659    1.9931    5.3261 H   0  0  0  0  0
    6.7750    3.1538    5.0503 H   0  0  0  0  0
    6.6355    1.2444    3.4806 H   0  0  0  0  0
    6.8464    2.7580    2.6271 H   0  0  0  0  0
    8.3354    1.0463    1.6510 H   0  0  0  0  0
    9.2593   -1.3483    4.1605 H   0  0  0  0  0
    8.3065   -1.1148    2.6795 H   0  0  0  0  0
    7.7181   -0.4974    4.2605 H   0  0  0  0  0
   13.0923    2.9862   -1.3358 H   0  0  0  0  0
   13.3610    4.4271   -2.1817 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
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 26 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL291051

>  <PubChem CID>
44286391

>  <Formula>
C20H32ClN3O3

>  <Molecular Weight>
397.944000

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

>  <XlogP>
3.800

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC2CCCCC2OC)N)Cl

>  <Isomeric SMILES>
CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC2CCCC[C@H]2OC)N)Cl

>  <InChI Std. ID>
InChI=1S/C20H32ClN3O3/c1-4-24(5-2)11-10-23-20(25)14-12-15(21)16(22)13-19(14)27-18-9-7-6-8-17(18)26-3/h12-13,17-18H,4-11,22H2,1-3H3,(H,23,25)/t17-,18?/m1/s1

>  <InChI Key>
KUVDELQPGAIHCS-QNSVNVJESA-N

