
 CHEMBL38443

 53 53  0  0  0  0  0  0  0  0999 V2000
    2.2222    5.6780   -1.3395 C   0  0  0  0  0
    2.2122    4.5703   -2.3897 C   0  0  0  0  0
    2.9813    3.3678   -2.0004 N   0  0  0  0  0
    2.6607    2.2317   -2.8842 C   0  0  0  0  0
    1.2394    1.7014   -2.6969 C   0  0  0  0  0
    4.4400    3.6646   -1.9918 C   0  0  0  0  0
    5.3573    2.5103   -1.5160 C   0  0  0  0  0
    6.7567    2.8924   -1.4024 N   0  0  0  0  0
    7.2126    3.6719   -0.3701 C   0  0  0  0  0
    6.4859    4.1333    0.5037 O   0  0  0  0  0
    8.6534    4.0441   -0.3927 C   0  0  0  0  0
    8.9413    5.3495    0.0373 C   0  0  0  0  0
   10.2451    5.8375   -0.0054 C   0  0  0  0  0
   11.2992    5.0245   -0.4469 C   0  0  0  0  0
   10.9983    3.7343   -0.9003 C   0  0  0  0  0
    9.6937    3.2097   -0.8327 C   0  0  0  0  0
    9.4072    1.9208   -1.2236 O   0  0  0  0  0
   10.4254    0.9613   -0.8828 C   0  0  0  0  0
   10.0071   -0.4832   -1.1980 C   0  0  0  0  0
    8.8016   -0.9879   -0.4016 C   0  0  0  0  0
    7.6166   -0.2984   -0.8089 O   0  0  0  0  0
    6.4860   -0.7583   -0.0770 C   0  0  0  0  0
    9.7349   -0.6062   -2.5976 O   0  0  0  0  0
   12.5923    5.5384   -0.6608 N   0  0  0  0  0
   10.5380    7.4634    0.5066 Cl  0  0  0  0  0
    1.5382    6.4793   -1.6427 H   0  0  0  0  0
    3.2113    6.1287   -1.2171 H   0  0  0  0  0
    1.8837    5.3028   -0.3676 H   0  0  0  0  0
    2.5658    4.9662   -3.3501 H   0  0  0  0  0
    1.1565    4.3146   -2.5297 H   0  0  0  0  0
    3.3118    1.3828   -2.6541 H   0  0  0  0  0
    2.8302    2.4892   -3.9372 H   0  0  0  0  0
    1.0182    1.5313   -1.6383 H   0  0  0  0  0
    1.1302    0.7440   -3.2173 H   0  0  0  0  0
    0.4856    2.3786   -3.1070 H   0  0  0  0  0
    4.6229    4.5098   -1.3214 H   0  0  0  0  0
    4.7657    3.9866   -2.9904 H   0  0  0  0  0
    5.3379    1.6799   -2.2265 H   0  0  0  0  0
    5.0209    2.1468   -0.5363 H   0  0  0  0  0
    7.4442    2.3986   -1.9631 H   0  0  0  0  0
    8.1351    5.9956    0.3828 H   0  0  0  0  0
   11.8057    3.1555   -1.3355 H   0  0  0  0  0
   10.6735    1.0445    0.1835 H   0  0  0  0  0
   11.3177    1.1582   -1.4863 H   0  0  0  0  0
   10.8608   -1.1348   -0.9775 H   0  0  0  0  0
    8.9694   -0.8535    0.6734 H   0  0  0  0  0
    8.6607   -2.0555   -0.6113 H   0  0  0  0  0
    5.6111   -0.1852   -0.3896 H   0  0  0  0  0
    6.6364   -0.6114    0.9972 H   0  0  0  0  0
    6.2999   -1.8151   -0.2918 H   0  0  0  0  0
    8.8615   -0.1808   -2.7189 H   0  0  0  0  0
   13.3384    4.8540   -0.6117 H   0  0  0  0  0
   12.7837    6.3700   -0.1021 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
 22 48  1  0  0  0
 22 49  1  0  0  0
 22 50  1  0  0  0
 23 51  1  0  0  0
 24 52  1  0  0  0
 24 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL38443

>  <PubChem CID>
14116931

>  <Formula>
C17H28ClN3O4

>  <Molecular Weight>
373.878000

>  <IUPAC Name>
4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(2-hydroxy-3-methoxypropoxy)benzamide

>  <XlogP>
1.900

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCN(CC)CCNC(=O)C1=CC(=C(C=C1OCC(COC)O)N)Cl

>  <Isomeric SMILES>
CCN(CC)CCNC(=O)C1=CC(=C(C=C1OCC(COC)O)N)Cl

>  <InChI Std. ID>
InChI=1S/C17H28ClN3O4/c1-4-21(5-2)7-6-20-17(23)13-8-14(18)15(19)9-16(13)25-11-12(22)10-24-3/h8-9,12,22H,4-7,10-11,19H2,1-3H3,(H,20,23)

>  <InChI Key>
YUTQXXYJQOQDDA-UHFFFAOYSA-N

