
 CHEMBL59823

 61 64  0  0  0  0  0  0  0  0999 V2000
    2.3195    9.5733    5.4090 C   0  0  0  0  0
    2.9323    9.7618    4.1055 N   0  0  0  0  0
    3.0415   11.0444    3.5885 C   0  0  0  0  0
    2.6673   12.0576    4.1812 O   0  0  0  0  0
    3.5745   11.1249    2.1626 C   0  0  0  0  0
    4.4352   10.1122    1.6870 O   0  0  0  0  0
    4.1444    8.8733    2.1857 C   0  0  0  0  0
    3.4283    8.6538    3.3670 C   0  0  0  0  0
    3.2567    7.3306    3.8046 C   0  0  0  0  0
    3.7969    6.2605    3.0814 C   0  0  0  0  0
    4.5172    6.4881    1.9057 C   0  0  0  0  0
    4.6826    7.8056    1.4651 C   0  0  0  0  0
    5.1590    5.3504    1.1516 C   0  0  0  0  0
    6.5240    4.9409    1.7173 C   0  0  0  0  0
    7.5804    6.0512    1.6238 C   0  0  0  0  0
    8.9291    5.5738    2.1751 C   0  0  0  0  0
    9.9698    6.6192    2.1643 N   0  0  0  0  0
    9.6979    7.7164    3.1272 C   0  0  0  0  0
    9.7461    7.3161    4.6226 C   0  0  0  0  0
   11.0189    6.6316    4.9514 N   0  0  0  0  0
   11.3800    5.5526    4.0109 C   0  0  0  0  0
   11.2895    6.0425    2.5431 C   0  0  0  0  0
   11.1544    6.3950    6.3382 C   0  0  0  0  0
   11.3825    7.5283    7.1492 C   0  0  0  0  0
   11.5151    7.4378    8.5355 C   0  0  0  0  0
   11.4327    6.1990    9.1537 C   0  0  0  0  0
   11.2167    5.0562    8.3848 C   0  0  0  0  0
   11.0637    5.1402    6.9897 C   0  0  0  0  0
   10.8524    4.0163    6.2296 O   0  0  0  0  0
   10.1266    2.9580    6.8422 C   0  0  0  0  0
    2.0546   10.5272    5.8745 H   0  0  0  0  0
    3.0202    9.0584    6.0735 H   0  0  0  0  0
    1.4017    8.9882    5.2955 H   0  0  0  0  0
    4.1264   12.0684    2.0801 H   0  0  0  0  0
    2.7116   11.1914    1.4894 H   0  0  0  0  0
    2.7105    7.1004    4.7126 H   0  0  0  0  0
    3.6588    5.2465    3.4523 H   0  0  0  0  0
    5.2578    8.0128    0.5648 H   0  0  0  0  0
    5.2573    5.6147    0.0914 H   0  0  0  0  0
    4.4848    4.4846    1.1807 H   0  0  0  0  0
    6.8778    4.0615    1.1652 H   0  0  0  0  0
    6.4120    4.6333    2.7648 H   0  0  0  0  0
    7.2330    6.9140    2.1974 H   0  0  0  0  0
    7.6957    6.3710    0.5812 H   0  0  0  0  0
    9.2637    4.7414    1.5424 H   0  0  0  0  0
    8.7741    5.1597    3.1773 H   0  0  0  0  0
    8.7423    8.2034    2.9082 H   0  0  0  0  0
   10.4514    8.4984    2.9572 H   0  0  0  0  0
    9.6333    8.2360    5.2092 H   0  0  0  0  0
    8.8956    6.6680    4.8681 H   0  0  0  0  0
   12.4057    5.2173    4.2048 H   0  0  0  0  0
   10.7110    4.6936    4.1043 H   0  0  0  0  0
   12.0590    6.8078    2.3747 H   0  0  0  0  0
   11.5396    5.2174    1.8650 H   0  0  0  0  0
   11.4803    8.5056    6.6808 H   0  0  0  0  0
   11.6955    8.3336    9.1230 H   0  0  0  0  0
   11.5485    6.1172   10.2308 H   0  0  0  0  0
   11.1866    4.1010    8.8982 H   0  0  0  0  0
    9.2214    3.3228    7.3394 H   0  0  0  0  0
   10.7617    2.3982    7.5354 H   0  0  0  0  0
    9.8172    2.2676    6.0512 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
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 21 51  1  0  0  0
 21 52  1  0  0  0
 22 53  1  0  0  0
 22 54  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 55  1  0  0  0
 25 26  2  0  0  0
 25 56  1  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 27 28  2  0  0  0
 27 58  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 30 59  1  0  0  0
 30 60  1  0  0  0
 30 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL59823

>  <PubChem CID>
10573576

>  <Formula>
C24H31N3O3

>  <Molecular Weight>
409.530000

>  <IUPAC Name>
7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-1,4-benzoxazin-3-one

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1C(=O)COC2=C1C=CC(=C2)CCCCN3CCN(CC3)C4=CC=CC=C4OC

>  <Isomeric SMILES>
CN1C(=O)COC2=C1C=CC(=C2)CCCCN3CCN(CC3)C4=CC=CC=C4OC

>  <InChI Std. ID>
InChI=1S/C24H31N3O3/c1-25-20-11-10-19(17-23(20)30-18-24(25)28)7-5-6-12-26-13-15-27(16-14-26)21-8-3-4-9-22(21)29-2/h3-4,8-11,17H,5-7,12-16,18H2,1-2H3

>  <InChI Key>
ILKVBWYXWVXUPJ-UHFFFAOYSA-N

