
 CHEMBL36618

 53 54  0  0  0  0  0  0  0  0999 V2000
    0.3480    3.4838   -0.8478 C   0  0  0  0  0
    1.8579    3.6025   -0.6587 C   0  0  0  0  0
    2.3858    4.9733   -0.7850 N   0  0  0  0  0
    1.7208    5.9526    0.0936 C   0  0  0  0  0
    1.8386    5.7133    1.5966 C   0  0  0  0  0
    3.8548    4.9987   -0.5991 C   0  0  0  0  0
    4.6427    4.2807   -1.7134 C   0  0  0  0  0
    6.0827    4.4145   -1.5543 N   0  0  0  0  0
    6.7930    3.5973   -0.6926 C   0  0  0  0  0
    6.2802    2.7419    0.0166 O   0  0  0  0  0
    8.2618    3.8500   -0.6504 C   0  0  0  0  0
    8.7096    5.1791   -0.6043 C   0  0  0  0  0
   10.0757    5.4508   -0.5558 C   0  0  0  0  0
   11.0197    4.4136   -0.4984 C   0  0  0  0  0
   10.5601    3.0912   -0.5795 C   0  0  0  0  0
    9.1887    2.7958   -0.6249 C   0  0  0  0  0
    8.7230    1.5142   -0.7688 O   0  0  0  0  0
    9.4319    0.5133   -0.0329 C   0  0  0  0  0
    8.6829   -0.8157   -0.1204 C   0  0  0  0  0
    8.5201   -1.3267   -1.5449 C   0  0  0  0  0
    8.4051   -2.8140   -1.3262 C   0  0  0  0  0
    9.3828   -3.0424   -0.1938 C   0  0  0  0  0
    9.4040   -1.8417    0.5924 O   0  0  0  0  0
   12.4017    4.6604   -0.6000 N   0  0  0  0  0
   10.5816    7.1050   -0.5430 Cl  0  0  0  0  0
    0.0651    2.4275   -0.9100 H   0  0  0  0  0
    0.0243    3.9710   -1.7732 H   0  0  0  0  0
   -0.2036    3.9191   -0.0091 H   0  0  0  0  0
    2.3044    2.9771   -1.4392 H   0  0  0  0  0
    2.1380    3.1562    0.3029 H   0  0  0  0  0
    0.6592    6.0201   -0.1725 H   0  0  0  0  0
    2.1157    6.9521   -0.1302 H   0  0  0  0  0
    1.4575    4.7300    1.8875 H   0  0  0  0  0
    1.2518    6.4640    2.1368 H   0  0  0  0  0
    2.8747    5.8002    1.9377 H   0  0  0  0  0
    4.1331    4.5810    0.3765 H   0  0  0  0  0
    4.1929    6.0442   -0.5947 H   0  0  0  0  0
    4.3913    4.7096   -2.6902 H   0  0  0  0  0
    4.4130    3.2118   -1.7391 H   0  0  0  0  0
    6.5696    5.0483   -2.1720 H   0  0  0  0  0
    7.9986    6.0004   -0.5963 H   0  0  0  0  0
   11.2968    2.2972   -0.6447 H   0  0  0  0  0
    9.5321    0.8053    1.0207 H   0  0  0  0  0
   10.4390    0.3672   -0.4408 H   0  0  0  0  0
    7.6952   -0.7186    0.3476 H   0  0  0  0  0
    9.4144   -1.1124   -2.1428 H   0  0  0  0  0
    7.6549   -0.8955   -2.0562 H   0  0  0  0  0
    7.3890   -3.0648   -1.0000 H   0  0  0  0  0
    8.6360   -3.4081   -2.2144 H   0  0  0  0  0
    9.1046   -3.8919    0.4364 H   0  0  0  0  0
   10.3966   -3.2084   -0.5739 H   0  0  0  0  0
   12.9892    3.9455   -0.1836 H   0  0  0  0  0
   12.6567    5.6001   -0.2966 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  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 41  1  0  0  0
 13 14  2  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 24  1  0  0  0
 15 16  2  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 19 23  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 20 47  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 21 49  1  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
 22 51  1  0  0  0
 24 52  1  0  0  0
 24 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL36618

>  <PubChem CID>
14116925

>  <Formula>
C18H28ClN3O3

>  <Molecular Weight>
369.890000

>  <IUPAC Name>
4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(oxolan-2-ylmethoxy)benzamide

>  <XlogP>
3.000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN(CC)CCNC(=O)C1=CC(=C(C=C1OCC2CCCO2)N)Cl

>  <Isomeric SMILES>
CCN(CC)CCNC(=O)C1=CC(=C(C=C1OCC2CCCO2)N)Cl

>  <InChI Std. ID>
InChI=1S/C18H28ClN3O3/c1-3-22(4-2)8-7-21-18(23)14-10-15(19)16(20)11-17(14)25-12-13-6-5-9-24-13/h10-11,13H,3-9,12,20H2,1-2H3,(H,21,23)

>  <InChI Key>
NZOKUUUJIFFZKA-UHFFFAOYSA-N

