
 CHEMBL432681

 49 50  0  0  0  0  0  0  0  0999 V2000
    1.3117   -0.7290   -0.2261 C   0  0  0  0  0
    2.3122   -0.0950    0.7364 C   0  0  0  0  0
    2.7826    1.2128    0.2552 N   0  0  0  0  0
    4.0139    1.6069    0.9710 C   0  0  0  0  0
    4.6335    2.9071    0.4346 C   0  0  0  0  0
    5.9103    3.2778    1.1820 C   0  0  0  0  0
    6.5122    4.6083    0.7164 C   0  0  0  0  0
    5.6976    5.8441    1.1154 C   0  0  0  0  0
    4.6570    6.1023    0.1538 O   0  0  0  0  0
    4.0100    7.2871    0.4186 C   0  0  0  0  0
    4.7200    8.4963    0.3521 C   0  0  0  0  0
    4.1084    9.7172    0.6630 C   0  0  0  0  0
    2.7323    9.7178    0.9480 C   0  0  0  0  0
    2.0050    8.5286    0.9772 C   0  0  0  0  0
    2.6363    7.3105    0.6875 C   0  0  0  0  0
    1.7490    6.1222    0.6232 C   0  0  0  0  0
    0.8791    5.9651    1.4710 O   0  0  0  0  0
    1.9006    5.3276   -0.4876 N   0  0  0  0  0
    0.9347    4.3136   -0.8715 C   0  0  0  0  0
    1.5829    2.9413   -0.9997 C   0  0  0  0  0
    1.7418    2.2552    0.3619 C   0  0  0  0  0
    1.9016   11.1997    1.2727 Cl  0  0  0  0  0
    4.8242   10.9107    0.4590 N   0  0  0  0  0
    1.0564   -1.7384    0.1131 H   0  0  0  0  0
    1.7349   -0.8120   -1.2330 H   0  0  0  0  0
    0.3810   -0.1581   -0.2926 H   0  0  0  0  0
    3.1601   -0.7883    0.8062 H   0  0  0  0  0
    1.8798   -0.0182    1.7416 H   0  0  0  0  0
    4.7625    0.8123    0.8572 H   0  0  0  0  0
    3.8130    1.7078    2.0458 H   0  0  0  0  0
    3.9239    3.7278    0.5450 H   0  0  0  0  0
    4.8530    2.8013   -0.6346 H   0  0  0  0  0
    6.6543    2.4862    1.0287 H   0  0  0  0  0
    5.7155    3.3224    2.2605 H   0  0  0  0  0
    6.6636    4.5877   -0.3691 H   0  0  0  0  0
    7.5009    4.6924    1.1846 H   0  0  0  0  0
    6.3977    6.6864    1.1550 H   0  0  0  0  0
    5.2565    5.7140    2.1115 H   0  0  0  0  0
    5.7599    8.4919    0.0353 H   0  0  0  0  0
    0.9378    8.5470    1.1906 H   0  0  0  0  0
    2.6533    5.5406   -1.1325 H   0  0  0  0  0
    0.5508    4.6240   -1.8494 H   0  0  0  0  0
    0.0896    4.2935   -0.1755 H   0  0  0  0  0
    2.5456    3.0436   -1.5148 H   0  0  0  0  0
    0.9552    2.3040   -1.6354 H   0  0  0  0  0
    1.9685    2.9750    1.1579 H   0  0  0  0  0
    0.7674    1.8383    0.6466 H   0  0  0  0  0
    5.8217   10.8440    0.6321 H   0  0  0  0  0
    4.3968   11.7100    0.9249 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 13  2  0  0  0
 12 23  1  0  0  0
 13 14  1  0  0  0
 13 22  1  0  0  0
 14 15  2  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
 21 46  1  0  0  0
 21 47  1  0  0  0
 23 48  1  0  0  0
 23 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL432681

>  <PubChem CID>
44286505

>  <Formula>
C17H26ClN3O2

>  <Molecular Weight>
339.864000

>  <IUPAC Name>
16-amino-17-chloro-7-ethyl-13-oxa-3,7-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-2-one

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCN1CCCCCOC2=CC(=C(C=C2C(=O)NCCC1)Cl)N

>  <Isomeric SMILES>
CCN1CCCCCOC2=CC(=C(C=C2C(=O)NCCC1)Cl)N

>  <InChI Std. ID>
InChI=1S/C17H26ClN3O2/c1-2-21-8-4-3-5-10-23-16-12-15(19)14(18)11-13(16)17(22)20-7-6-9-21/h11-12H,2-10,19H2,1H3,(H,20,22)

>  <InChI Key>
WHVQUSLAQBLJHI-UHFFFAOYSA-N

