
 CHEMBL198224

 58 62  0  0  0  0  0  0  0  0999 V2000
    3.2337    0.1502   -2.9637 C   0  0  0  0  0
    4.2687    0.0718   -1.8491 C   0  0  0  0  0
    4.2755   -1.3201   -1.2155 C   0  0  0  0  0
    3.9528   -2.3550   -1.7925 O   0  0  0  0  0
    4.7999   -1.3456    0.0486 N   0  0  0  0  0
    5.1249   -0.1690    0.7334 C   0  0  0  0  0
    4.7532    1.0960    0.2145 C   0  0  0  0  0
    4.0051    1.1368   -0.9417 O   0  0  0  0  0
    5.0586    2.3036    0.9040 C   0  0  0  0  0
    5.7804    2.1283    2.1113 C   0  0  0  0  0
    6.1346    0.8731    2.6271 C   0  0  0  0  0
    5.7992   -0.2805    1.9414 C   0  0  0  0  0
    4.7540    3.6131    0.4351 N   0  0  0  0  0
    4.9338    4.7340    1.3931 C   0  0  0  0  0
    4.6669    6.1251    0.7813 C   0  0  0  0  0
    3.3836    6.2688    0.0724 N   0  0  0  0  0
    3.3658    5.2251   -0.9692 C   0  0  0  0  0
    3.6077    3.7702   -0.4959 C   0  0  0  0  0
    2.2040    6.1742    0.9458 C   0  0  0  0  0
    2.0867    7.3666    1.9038 C   0  0  0  0  0
    0.7814    7.3080    2.7020 C   0  0  0  0  0
    0.6636    8.4460    3.6671 C   0  0  0  0  0
    1.1038    8.4557    4.9767 C   0  0  0  0  0
    0.8202    9.6806    5.5173 N   0  0  0  0  0
    0.1980   10.4794    4.5873 C   0  0  0  0  0
   -0.2668   11.7957    4.6962 C   0  0  0  0  0
   -0.8670   12.3661    3.5701 C   0  0  0  0  0
   -0.9939   11.6475    2.3836 C   0  0  0  0  0
   -0.5218   10.3326    2.2924 C   0  0  0  0  0
    0.0855    9.7321    3.4147 C   0  0  0  0  0
    3.4232   -0.5936   -3.7441 H   0  0  0  0  0
    3.2348    1.1454   -3.4213 H   0  0  0  0  0
    2.2251   -0.0178   -2.5688 H   0  0  0  0  0
    5.2615    0.2337   -2.2907 H   0  0  0  0  0
    4.9418   -2.2539    0.4686 H   0  0  0  0  0
    6.0923    2.9754    2.7136 H   0  0  0  0  0
    6.6779    0.8110    3.5669 H   0  0  0  0  0
    6.0794   -1.2482    2.3464 H   0  0  0  0  0
    5.9734    4.7665    1.7395 H   0  0  0  0  0
    4.2819    4.5864    2.2633 H   0  0  0  0  0
    4.7715    6.8906    1.5576 H   0  0  0  0  0
    5.4723    6.3461    0.0670 H   0  0  0  0  0
    2.4241    5.2700   -1.5313 H   0  0  0  0  0
    4.1438    5.4775   -1.7035 H   0  0  0  0  0
    2.6953    3.3833   -0.0264 H   0  0  0  0  0
    3.7957    3.2300   -1.4261 H   0  0  0  0  0
    2.1871    5.2377    1.5154 H   0  0  0  0  0
    1.3054    6.1716    0.3148 H   0  0  0  0  0
    2.1301    8.3049    1.3356 H   0  0  0  0  0
    2.9291    7.3792    2.6051 H   0  0  0  0  0
    0.7286    6.3610    3.2541 H   0  0  0  0  0
   -0.0761    7.3161    2.0181 H   0  0  0  0  0
    1.5979    7.6953    5.5666 H   0  0  0  0  0
    1.0357    9.9649    6.4623 H   0  0  0  0  0
   -0.1676   12.3589    5.6180 H   0  0  0  0  0
   -1.2391   13.3869    3.6216 H   0  0  0  0  0
   -1.4629   12.1100    1.5189 H   0  0  0  0  0
   -0.6234    9.7834    1.3615 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2  8  1  0  0  0
  2 34  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6 12  1  0  0  0
  6  7  2  0  0  0
  7  9  1  0  0  0
  7  8  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 12  2  0  0  0
 11 37  1  0  0  0
 12 38  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
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 17 18  1  0  0  0
 17 43  1  0  0  0
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 19 20  1  0  0  0
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 20 21  1  0  0  0
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 21 22  1  0  0  0
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 23 53  1  0  0  0
 24 25  1  0  0  0
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 26 55  1  0  0  0
 27 28  2  0  0  0
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 28 29  1  0  0  0
 28 57  1  0  0  0
 29 30  2  0  0  0
 29 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL198224

>  <PubChem CID>
11647101

>  <Formula>
C24H28N4O2

>  <Molecular Weight>
404.514000

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

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1C(=O)NC2=C(O1)C(=CC=C2)N3CCN(CC3)CCCC4=CNC5=CC=CC=C54

>  <Isomeric SMILES>
C[C@H]1C(=O)NC2=C(O1)C(=CC=C2)N3CCN(CC3)CCCC4=CNC5=CC=CC=C54

>  <InChI Std. ID>
InChI=1S/C24H28N4O2/c1-17-24(29)26-21-9-4-10-22(23(21)30-17)28-14-12-27(13-15-28)11-5-6-18-16-25-20-8-3-2-7-19(18)20/h2-4,7-10,16-17,25H,5-6,11-15H2,1H3,(H,26,29)/t17-/m0/s1

>  <InChI Key>
DXVUFDJAEHWWRG-KRWDZBQOSA-N

