
 CHEMBL41530

 47 48  0  0  0  0  0  0  0  0999 V2000
    1.3221   -0.7280   -0.0614 C   0  0  0  0  0
    2.3605   -0.0360    0.8174 C   0  0  0  0  0
    2.8142    1.2345    0.2299 N   0  0  0  0  0
    1.7856    2.2918    0.3290 C   0  0  0  0  0
    1.5997    2.9434   -1.0468 C   0  0  0  0  0
    0.9407    4.3135   -0.9427 C   0  0  0  0  0
    1.8935    5.3389   -0.5535 N   0  0  0  0  0
    1.7266    6.1274    0.5603 C   0  0  0  0  0
    0.8438    5.9611    1.3938 O   0  0  0  0  0
    2.6200    7.3102    0.6589 C   0  0  0  0  0
    2.0041    8.5192    1.0110 C   0  0  0  0  0
    2.7434    9.7018    1.0324 C   0  0  0  0  0
    4.1181    9.7015    0.7396 C   0  0  0  0  0
    4.7154    8.4918    0.3656 C   0  0  0  0  0
    3.9919    7.2890    0.3765 C   0  0  0  0  0
    4.6274    6.1178    0.0404 O   0  0  0  0  0
    5.6384    5.7709    1.0132 C   0  0  0  0  0
    6.4260    4.5378    0.5477 C   0  0  0  0  0
    5.8543    3.3092    1.0102 O   0  0  0  0  0
    4.7109    2.9166    0.2494 C   0  0  0  0  0
    4.0748    1.6659    0.8792 C   0  0  0  0  0
    4.8451   10.8965    0.5901 N   0  0  0  0  0
    1.9301   11.1745    1.4334 Cl  0  0  0  0  0
    1.0757   -1.7100    0.3557 H   0  0  0  0  0
    1.7072   -0.8828   -1.0752 H   0  0  0  0  0
    0.3919   -0.1569   -0.1330 H   0  0  0  0  0
    3.2088   -0.7275    0.9000 H   0  0  0  0  0
    1.9679    0.1099    1.8313 H   0  0  0  0  0
    2.0415    3.0310    1.0982 H   0  0  0  0  0
    0.8138    1.8932    0.6460 H   0  0  0  0  0
    2.5536    3.0417   -1.5788 H   0  0  0  0  0
    0.9685    2.2858   -1.6579 H   0  0  0  0  0
    0.5677    4.6112   -1.9286 H   0  0  0  0  0
    0.0864    4.2926   -0.2578 H   0  0  0  0  0
    2.6402    5.5713   -1.1987 H   0  0  0  0  0
    0.9392    8.5385    1.2361 H   0  0  0  0  0
    5.7539    8.4907    0.0450 H   0  0  0  0  0
    6.3530    6.5946    1.1187 H   0  0  0  0  0
    5.1568    5.5758    1.9791 H   0  0  0  0  0
    6.5457    4.5135   -0.5414 H   0  0  0  0  0
    7.4243    4.5789    0.9963 H   0  0  0  0  0
    3.9981    3.7395    0.2507 H   0  0  0  0  0
    5.0145    2.7074   -0.7827 H   0  0  0  0  0
    4.8179    0.8601    0.8127 H   0  0  0  0  0
    3.9185    1.8382    1.9531 H   0  0  0  0  0
    5.8427   10.8126    0.7570 H   0  0  0  0  0
    4.4274   11.6765    1.0960 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 21  1  0  0  0
  3  4  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
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 36  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 37  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 20 43  1  0  0  0
 21 44  1  0  0  0
 21 45  1  0  0  0
 22 46  1  0  0  0
 22 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL41530

>  <PubChem CID>
44286504

>  <Formula>
C16H24ClN3O3

>  <Molecular Weight>
341.836000

>  <IUPAC Name>
16-amino-17-chloro-7-ethyl-10,13-dioxa-3,7-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-2-one

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN1CCCNC(=O)C2=CC(=C(C=C2OCCOCC1)N)Cl

>  <Isomeric SMILES>
CCN1CCCNC(=O)C2=CC(=C(C=C2OCCOCC1)N)Cl

>  <InChI Std. ID>
InChI=1S/C16H24ClN3O3/c1-2-20-5-3-4-19-16(21)12-10-13(17)14(18)11-15(12)23-9-8-22-7-6-20/h10-11H,2-9,18H2,1H3,(H,19,21)

>  <InChI Key>
XVYMPLWZBYVRPM-UHFFFAOYSA-N

