
 CHEMBL470849

 59 63  0  0  0  0  0  0  0  0999 V2000
    4.3949   -3.8660   -3.6726 C   0  0  0  0  0
    4.9846   -2.8610   -2.7303 C   0  0  0  0  0
    5.1159   -3.2364   -1.4382 N   0  0  0  0  0
    5.6532   -2.3692   -0.5610 C   0  0  0  0  0
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    5.4000   -1.6227   -3.1895 C   0  0  0  0  0
    6.6548   -0.2033    0.0746 C   0  0  0  0  0
    6.7403   -0.6723    1.3955 C   0  0  0  0  0
    6.2933   -1.9447    1.7372 C   0  0  0  0  0
    5.7562   -2.7742    0.7580 C   0  0  0  0  0
    7.0971    1.0938   -0.2790 N   0  0  0  0  0
    8.4366    1.0887   -0.9129 C   0  0  0  0  0
    8.7513    2.4987   -1.4713 C   0  0  0  0  0
    8.6893    3.5989   -0.4746 N   0  0  0  0  0
    7.3457    3.5395    0.1614 C   0  0  0  0  0
    6.9501    2.1564    0.7412 C   0  0  0  0  0
    9.7569    3.5199    0.5421 C   0  0  0  0  0
   11.1621    3.7099   -0.0479 C   0  0  0  0  0
   12.2778    3.6515    1.0057 C   0  0  0  0  0
   12.3563    2.3737    1.8170 C   0  0  0  0  0
   12.5638    1.1122    1.2304 C   0  0  0  0  0
   12.6057   -0.0376    2.0317 C   0  0  0  0  0
   12.4723    0.0568    3.4162 C   0  0  0  0  0
   12.3045    1.3057    4.0088 C   0  0  0  0  0
   12.2454    2.4534    3.2165 C   0  0  0  0  0
   12.7557   -1.2988    1.4534 N   0  0  0  0  0
   12.9823   -1.4553    0.1157 C   0  0  0  0  0
   13.0898   -2.5686   -0.3944 O   0  0  0  0  0
   13.1808   -0.1563   -0.6578 C   0  0  0  0  0
   12.6702    1.0588   -0.1335 O   0  0  0  0  0
    3.7503   -3.3775   -4.4103 H   0  0  0  0  0
    3.7836   -4.5919   -3.1262 H   0  0  0  0  0
    5.1925   -4.4036   -4.1937 H   0  0  0  0  0
    6.2419    0.2601   -2.6200 H   0  0  0  0  0
    5.2954   -1.3460   -4.2328 H   0  0  0  0  0
    7.1714   -0.0634    2.1829 H   0  0  0  0  0
    6.3630   -2.2920    2.7642 H   0  0  0  0  0
    5.4041   -3.7663    1.0305 H   0  0  0  0  0
    8.4803    0.3792   -1.7468 H   0  0  0  0  0
    9.2015    0.7821   -0.1888 H   0  0  0  0  0
    9.7149    2.4869   -1.9888 H   0  0  0  0  0
    8.0189    2.7284   -2.2581 H   0  0  0  0  0
    7.2693    4.3008    0.9477 H   0  0  0  0  0
    6.6035    3.8238   -0.5966 H   0  0  0  0  0
    7.5776    1.9551    1.6166 H   0  0  0  0  0
    5.9066    2.2051    1.0757 H   0  0  0  0  0
    9.7072    2.5788    1.0982 H   0  0  0  0  0
    9.5989    4.3236    1.2733 H   0  0  0  0  0
   11.2121    4.6852   -0.5488 H   0  0  0  0  0
   11.3632    2.9637   -0.8195 H   0  0  0  0  0
   12.1579    4.5103    1.6788 H   0  0  0  0  0
   13.2462    3.7967    0.5102 H   0  0  0  0  0
   12.5081   -0.8295    4.0432 H   0  0  0  0  0
   12.2181    1.3877    5.0898 H   0  0  0  0  0
   12.1110    3.4181    3.7029 H   0  0  0  0  0
   12.6972   -2.1412    2.0094 H   0  0  0  0  0
   12.7168   -0.2936   -1.6408 H   0  0  0  0  0
   14.2583   -0.0300   -0.8148 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4 11  1  0  0  0
  4  5  2  0  0  0
  5  8  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7 36  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 11  2  0  0  0
 10 38  1  0  0  0
 11 39  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
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 21 22  2  0  0  0
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 30 58  1  0  0  0
 30 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL470849

>  <PubChem CID>
44592371

>  <Formula>
C25H28N4O2

>  <Molecular Weight>
416.525000

>  <IUPAC Name>
8-[3-[4-(2-methylquinolin-5-yl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=NC2=C(C=C1)C(=CC=C2)N3CCN(CC3)CCCC4=C5C(=CC=C4)NC(=O)CO5

>  <Isomeric SMILES>
CC1=NC2=C(C=C1)C(=CC=C2)N3CCN(CC3)CCCC4=C5C(=CC=C4)NC(=O)CO5

>  <InChI Std. ID>
InChI=1S/C25H28N4O2/c1-18-10-11-20-21(26-18)7-3-9-23(20)29-15-13-28(14-16-29)12-4-6-19-5-2-8-22-25(19)31-17-24(30)27-22/h2-3,5,7-11H,4,6,12-17H2,1H3,(H,27,30)

>  <InChI Key>
ACMJXMGGOZMZJM-UHFFFAOYSA-N

