
 CHEMBL420510

 64 68  0  0  0  0  0  0  0  0999 V2000
    2.2961   -3.1574    3.7354 C   0  0  0  0  0
    2.8983   -3.3271    2.4608 O   0  0  0  0  0
    2.7572   -4.5254    1.8042 C   0  0  0  0  0
    2.0121   -5.5798    2.3753 C   0  0  0  0  0
    1.8124   -6.7774    1.6984 C   0  0  0  0  0
    2.3560   -6.9379    0.4393 C   0  0  0  0  0
    3.1067   -5.9042   -0.1335 C   0  0  0  0  0
    3.3565   -4.6667    0.5143 C   0  0  0  0  0
    4.1000   -3.6476   -0.1531 N   0  0  0  0  0
    4.7422   -4.0152   -1.4417 C   0  0  0  0  0
    5.3982   -2.8166   -2.1598 C   0  0  0  0  0
    6.3416   -2.0243   -1.3478 N   0  0  0  0  0
    5.6048   -1.6071   -0.1383 C   0  0  0  0  0
    4.9246   -2.7357    0.6806 C   0  0  0  0  0
    7.5756   -2.7423   -0.9941 C   0  0  0  0  0
    8.4557   -3.1221   -2.1941 C   0  0  0  0  0
    8.8814   -1.9179   -3.0404 C   0  0  0  0  0
    9.5550   -2.3320   -4.3479 C   0  0  0  0  0
   10.8262   -3.0234   -4.1550 N   0  0  0  0  0
   12.0470   -2.2125   -4.1435 C   0  0  0  0  0
   13.2586   -2.9327   -3.5614 C   0  0  0  0  0
   13.3495   -4.2628   -4.1296 N   0  0  0  0  0
   14.4805   -4.9859   -4.4185 C   0  0  0  0  0
   15.8434   -4.6632   -4.3364 C   0  0  0  0  0
   16.7719   -5.6372   -4.7207 C   0  0  0  0  0
   16.3572   -6.8941   -5.1531 C   0  0  0  0  0
   14.9966   -7.2088   -5.2210 C   0  0  0  0  0
   14.0422   -6.2394   -4.8584 C   0  0  0  0  0
   12.6212   -6.2202   -4.8479 C   0  0  0  0  0
   12.2119   -4.9613   -4.4538 C   0  0  0  0  0
   10.8760   -4.4073   -4.3809 C   0  0  0  0  0
    9.8706   -5.0898   -4.5298 O   0  0  0  0  0
    2.5345   -2.1478    4.0838 H   0  0  0  0  0
    2.7071   -3.8621    4.4658 H   0  0  0  0  0
    1.2062   -3.2363    3.6713 H   0  0  0  0  0
    1.5556   -5.4909    3.3552 H   0  0  0  0  0
    1.2262   -7.5725    2.1501 H   0  0  0  0  0
    2.2000   -7.8621   -0.1108 H   0  0  0  0  0
    3.4964   -6.1171   -1.1232 H   0  0  0  0  0
    3.9900   -4.3975   -2.1417 H   0  0  0  0  0
    5.4947   -4.7961   -1.2739 H   0  0  0  0  0
    5.8744   -3.1609   -3.0843 H   0  0  0  0  0
    4.5992   -2.1412   -2.4963 H   0  0  0  0  0
    6.2646   -1.0289    0.5209 H   0  0  0  0  0
    4.8256   -0.8988   -0.4538 H   0  0  0  0  0
    5.6818   -3.3148    1.2223 H   0  0  0  0  0
    4.3240   -2.1869    1.4041 H   0  0  0  0  0
    7.3654   -3.6505   -0.4176 H   0  0  0  0  0
    8.1787   -2.0954   -0.3434 H   0  0  0  0  0
    7.9391   -3.8605   -2.8171 H   0  0  0  0  0
    9.3534   -3.6227   -1.8100 H   0  0  0  0  0
    9.5499   -1.2759   -2.4551 H   0  0  0  0  0
    8.0047   -1.3139   -3.3011 H   0  0  0  0  0
    9.7472   -1.4430   -4.9610 H   0  0  0  0  0
    8.8689   -2.9599   -4.9284 H   0  0  0  0  0
   11.8562   -1.3001   -3.5664 H   0  0  0  0  0
   12.2453   -1.9237   -5.1829 H   0  0  0  0  0
   13.1567   -3.0655   -2.4783 H   0  0  0  0  0
   14.1774   -2.3790   -3.7714 H   0  0  0  0  0
   16.1817   -3.6883   -4.0003 H   0  0  0  0  0
   17.8339   -5.4085   -4.6815 H   0  0  0  0  0
   17.0947   -7.6373   -5.4457 H   0  0  0  0  0
   14.6787   -8.1894   -5.5650 H   0  0  0  0  0
   11.9585   -7.0231   -5.1471 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
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 11 12  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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 22 23  1  0  0  0
 23 28  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 60  1  0  0  0
 25 26  2  0  0  0
 25 61  1  0  0  0
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 27 28  2  0  0  0
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 28 29  1  0  0  0
 29 30  2  0  0  0
 29 64  1  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL420510

>  <PubChem CID>
11732785

>  <Formula>
C26H32N4O2

>  <Molecular Weight>
432.568000

>  <IUPAC Name>
2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydropyrazino[1,2-a]indol-1-one

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCCCN3CCN4C5=CC=CC=C5C=C4C3=O

>  <Isomeric SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCCCN3CCN4C5=CC=CC=C5C=C4C3=O

>  <InChI Std. ID>
InChI=1S/C26H32N4O2/c1-32-25-11-5-4-10-23(25)28-16-14-27(15-17-28)12-6-7-13-29-18-19-30-22-9-3-2-8-21(22)20-24(30)26(29)31/h2-5,8-11,20H,6-7,12-19H2,1H3

>  <InChI Key>
BUVJSGDYMDZIDN-UHFFFAOYSA-N

