
 CHEMBL1271276

 55 59  0  0  0  0  0  0  0  0999 V2000
    1.6583   -8.7982   -0.6454 C   0  0  0  0  0
    2.9407   -9.5460   -0.4379 C   0  0  0  0  0
    2.9737   -8.0954   -0.8399 C   0  0  0  0  0
    3.4424   -7.1146    0.1546 N   0  0  0  0  0
    4.8758   -6.7878   -0.0024 C   0  0  0  0  0
    5.1895   -5.8618   -1.1958 C   0  0  0  0  0
    4.3522   -4.6562   -1.1783 N   0  0  0  0  0
    2.9231   -4.9327   -1.0240 C   0  0  0  0  0
    2.6474   -5.8694    0.1619 C   0  0  0  0  0
    4.6932   -3.4593   -1.8117 C   0  0  0  0  0
    3.8461   -2.6976   -2.2775 O   0  0  0  0  0
    6.1173   -3.0339   -1.8953 C   0  0  0  0  0
    7.0112   -3.2556   -0.8362 C   0  0  0  0  0
    8.3175   -2.7628   -0.9710 C   0  0  0  0  0
    8.7314   -2.0083   -2.0673 C   0  0  0  0  0
    7.8071   -1.7699   -3.1078 C   0  0  0  0  0
    6.5117   -2.2917   -3.0122 C   0  0  0  0  0
   10.0820   -1.5953   -1.8220 C   0  0  0  0  0
   10.4609   -2.1769   -0.6251 C   0  0  0  0  0
    9.3961   -2.8719   -0.1236 N   0  0  0  0  0
   10.8950   -0.6615   -2.6679 C   0  0  0  0  0
   12.1347   -1.2926   -3.1443 N   0  0  0  0  0
   11.8971   -2.4118   -4.0843 C   0  0  0  0  0
   11.3879   -1.9731   -5.4672 C   0  0  0  0  0
   12.2757   -1.0252   -6.0743 O   0  0  0  0  0
   12.4656    0.1147   -5.2266 C   0  0  0  0  0
   12.9846   -0.2952   -3.8366 C   0  0  0  0  0
    1.0743   -9.0232   -1.5306 H   0  0  0  0  0
    1.0643   -8.5598    0.2291 H   0  0  0  0  0
    3.2273  -10.2839   -1.1763 H   0  0  0  0  0
    3.2081   -9.8057    0.5800 H   0  0  0  0  0
    3.2372   -7.8855   -1.8744 H   0  0  0  0  0
    5.4664   -7.7082   -0.0811 H   0  0  0  0  0
    5.2099   -6.2930    0.9194 H   0  0  0  0  0
    6.2539   -5.6253   -1.2069 H   0  0  0  0  0
    4.9883   -6.3747   -2.1440 H   0  0  0  0  0
    2.3743   -3.9957   -0.8739 H   0  0  0  0  0
    2.5666   -5.3749   -1.9624 H   0  0  0  0  0
    2.8794   -5.3324    1.0914 H   0  0  0  0  0
    1.5759   -6.0963    0.2115 H   0  0  0  0  0
    6.7008   -3.7692    0.0667 H   0  0  0  0  0
    8.0837   -1.1747   -3.9719 H   0  0  0  0  0
    5.7972   -2.0860   -3.8080 H   0  0  0  0  0
   11.3984   -2.1310   -0.0874 H   0  0  0  0  0
    9.3950   -3.3800    0.7492 H   0  0  0  0  0
   11.1499    0.1971   -2.0318 H   0  0  0  0  0
   10.2871   -0.2650   -3.4878 H   0  0  0  0  0
   11.2236   -3.1612   -3.6554 H   0  0  0  0  0
   12.8583   -2.9239   -4.2216 H   0  0  0  0  0
   11.3365   -2.8422   -6.1307 H   0  0  0  0  0
   10.3821   -1.5427   -5.4146 H   0  0  0  0  0
   13.1969    0.7669   -5.7149 H   0  0  0  0  0
   11.5243    0.6740   -5.1627 H   0  0  0  0  0
   13.9815   -0.7397   -3.9567 H   0  0  0  0  0
   13.1232    0.5939   -3.2104 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 14 15  2  0  0  0
 14 20  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 42  1  0  0  0
 17 43  1  0  0  0
 18 19  2  0  0  0
 18 21  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
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 22 27  1  0  0  0
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 23 24  1  0  0  0
 23 48  1  0  0  0
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 24 25  1  0  0  0
 24 50  1  0  0  0
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 27 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1271276

>  <PubChem CID>
25061409

>  <Formula>
C21H28N4O2

>  <Molecular Weight>
368.481000

>  <IUPAC Name>
(4-cyclopropylpiperazin-1-yl)-[3-(morpholin-4-ylmethyl)-1H-indol-6-yl]methanone

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC1N2CCN(CC2)C(=O)C3=CC4=C(C=C3)C(=CN4)CN5CCOCC5

>  <Isomeric SMILES>
C1CC1N2CCN(CC2)C(=O)C3=CC4=C(C=C3)C(=CN4)CN5CCOCC5

>  <InChI Std. ID>
InChI=1S/C21H28N4O2/c26-21(25-7-5-24(6-8-25)18-2-3-18)16-1-4-19-17(14-22-20(19)13-16)15-23-9-11-27-12-10-23/h1,4,13-14,18,22H,2-3,5-12,15H2

>  <InChI Key>
AHWJQRYTAKRHON-UHFFFAOYSA-N

