
 CHEMBL198070

 58 62  0  0  0  0  0  0  0  0999 V2000
    6.8397    3.3608   -2.9453 C   0  0  0  0  0
    7.8682    2.7815   -1.9820 C   0  0  0  0  0
    8.5222    1.5313   -2.5695 C   0  0  0  0  0
    8.6504    1.3078   -3.7699 O   0  0  0  0  0
    9.0746    0.7041   -1.6284 N   0  0  0  0  0
    8.8665    0.9051   -0.2579 C   0  0  0  0  0
    7.9462    1.8796    0.1935 C   0  0  0  0  0
    7.2129    2.5811   -0.7363 O   0  0  0  0  0
    7.6869    2.0621    1.5801 C   0  0  0  0  0
    8.4576    1.2592    2.4530 C   0  0  0  0  0
    9.3599    0.2884    1.9999 C   0  0  0  0  0
    9.5554    0.1006    0.6401 C   0  0  0  0  0
    6.7739    3.0016    2.1431 N   0  0  0  0  0
    5.9483    2.4576    3.2589 C   0  0  0  0  0
    4.9344    3.4844    3.8361 C   0  0  0  0  0
    4.1118    4.2124    2.8386 N   0  0  0  0  0
    5.0761    4.8566    1.9211 C   0  0  0  0  0
    6.0325    3.8794    1.2070 C   0  0  0  0  0
    3.2057    3.2604    2.1635 C   0  0  0  0  0
    2.3402    3.8462    1.0379 C   0  0  0  0  0
    1.3884    2.7978    0.4395 C   0  0  0  0  0
    2.1007    1.6716   -0.2495 C   0  0  0  0  0
    2.5420    1.6596   -1.5587 C   0  0  0  0  0
    3.1846    0.4725   -1.7887 N   0  0  0  0  0
    3.1788   -0.3008   -0.6519 C   0  0  0  0  0
    3.7353   -1.5645   -0.4172 C   0  0  0  0  0
    3.5821   -2.1139    0.8591 C   0  0  0  0  0
    2.8907   -1.4310    1.8555 C   0  0  0  0  0
    2.3340   -0.1726    1.6003 C   0  0  0  0  0
    2.4854    0.4130    0.3251 C   0  0  0  0  0
    7.2893    3.6221   -3.9073 H   0  0  0  0  0
    6.3768    4.2581   -2.5199 H   0  0  0  0  0
    6.0322    2.6428   -3.1269 H   0  0  0  0  0
    8.6617    3.5280   -1.8364 H   0  0  0  0  0
    9.6216   -0.0784   -1.9639 H   0  0  0  0  0
    8.3824    1.3858    3.5288 H   0  0  0  0  0
    9.9095   -0.3136    2.7186 H   0  0  0  0  0
   10.2539   -0.6576    0.2982 H   0  0  0  0  0
    6.5794    2.1633    4.1032 H   0  0  0  0  0
    5.4152    1.5608    2.9198 H   0  0  0  0  0
    4.2801    2.9788    4.5573 H   0  0  0  0  0
    5.4904    4.2282    4.4235 H   0  0  0  0  0
    4.5477    5.4652    1.1789 H   0  0  0  0  0
    5.6732    5.5765    2.4979 H   0  0  0  0  0
    5.4317    3.2809    0.5132 H   0  0  0  0  0
    6.7431    4.4926    0.6399 H   0  0  0  0  0
    2.5280    2.8500    2.9234 H   0  0  0  0  0
    3.7715    2.4173    1.7623 H   0  0  0  0  0
    2.9696    4.2465    0.2351 H   0  0  0  0  0
    1.7466    4.6797    1.4325 H   0  0  0  0  0
    0.7329    3.2954   -0.2873 H   0  0  0  0  0
    0.7310    2.4010    1.2227 H   0  0  0  0  0
    2.4640    2.4011   -2.3429 H   0  0  0  0  0
    3.6170    0.2026   -2.6610 H   0  0  0  0  0
    4.2746   -2.0995   -1.1912 H   0  0  0  0  0
    4.0109   -3.0901    1.0755 H   0  0  0  0  0
    2.7837   -1.8750    2.8416 H   0  0  0  0  0
    1.8013    0.3523    2.3875 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
 16 19  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 45  1  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 19 48  1  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 20 50  1  0  0  0
 21 22  1  0  0  0
 21 51  1  0  0  0
 21 52  1  0  0  0
 22 30  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 24 25  1  0  0  0
 24 54  1  0  0  0
 25 30  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 27 28  2  0  0  0
 27 56  1  0  0  0
 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>
CHEMBL198070

>  <PubChem CID>
11675785

>  <Formula>
C24H28N4O2

>  <Molecular Weight>
404.514000

>  <IUPAC Name>
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>
CC1C(=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)

>  <InChI Key>
DXVUFDJAEHWWRG-UHFFFAOYSA-N

