
 CHEMBL2058673

 58 61  0  0  0  0  0  0  0  0999 V2000
    4.3638   -1.2608    1.1417 C   0  0  0  0  0
    3.0390   -0.6176    0.7599 C   0  0  0  0  0
    3.1860    0.8431    0.4817 C   0  0  0  0  0
    3.5268    1.3355   -0.7551 C   0  0  0  0  0
    3.6951    2.6450   -1.0225 N   0  0  0  0  0
    3.5046    3.5249   -0.0226 C   0  0  0  0  0
    3.1619    3.1305    1.2168 N   0  0  0  0  0
    3.0219    1.8096    1.4455 C   0  0  0  0  0
    3.6668    4.8939   -0.2947 N   0  0  0  0  0
    4.7572    5.1330   -1.2433 C   0  0  0  0  0
    4.8520    6.6168   -1.5990 C   0  0  0  0  0
    4.9549    7.5127   -0.3587 C   0  0  0  0  0
    3.7391    7.2169    0.5368 C   0  0  0  0  0
    3.6278    5.7331    0.9051 C   0  0  0  0  0
    6.2646    7.3500    0.4382 C   0  0  0  0  0
    7.5441    7.6241   -0.3642 C   0  0  0  0  0
    8.7886    7.5429    0.5306 C   0  0  0  0  0
    8.9205    6.1885    1.0489 N   0  0  0  0  0
    9.6498    5.8731    2.1888 C   0  0  0  0  0
   10.1969    6.8245    3.0522 C   0  0  0  0  0
   10.7955    6.3884    4.2237 C   0  0  0  0  0
   10.8637    5.0543    4.5954 C   0  0  0  0  0
   11.5412    4.8576    5.9122 C   0  0  0  0  0
   11.8895    6.2811    6.3786 C   0  0  0  0  0
   11.4176    7.1877    5.2689 C   0  0  0  0  0
   11.5245    8.4010    5.2346 O   0  0  0  0  0
   10.3176    4.0935    3.7680 C   0  0  0  0  0
    9.7074    4.5124    2.5765 C   0  0  0  0  0
    4.2253   -2.3306    1.3278 H   0  0  0  0  0
    4.7773   -0.8090    2.0500 H   0  0  0  0  0
    5.1058   -1.1491    0.3435 H   0  0  0  0  0
    2.3100   -0.7709    1.5648 H   0  0  0  0  0
    2.6262   -1.1203   -0.1232 H   0  0  0  0  0
    3.6853    0.6771   -1.6047 H   0  0  0  0  0
    2.7646    1.5529    2.4693 H   0  0  0  0  0
    4.5904    4.5917   -2.1833 H   0  0  0  0  0
    5.7122    4.7865   -0.8273 H   0  0  0  0  0
    5.6935    6.7844   -2.2789 H   0  0  0  0  0
    3.9507    6.9006   -2.1594 H   0  0  0  0  0
    4.8921    8.5586   -0.6864 H   0  0  0  0  0
    3.7820    7.8207    1.4512 H   0  0  0  0  0
    2.8271    7.5196    0.0051 H   0  0  0  0  0
    4.4314    5.4596    1.6003 H   0  0  0  0  0
    2.6751    5.6010    1.4347 H   0  0  0  0  0
    6.3245    6.3423    0.8619 H   0  0  0  0  0
    6.2340    8.0383    1.2933 H   0  0  0  0  0
    7.4900    8.6230   -0.8121 H   0  0  0  0  0
    7.6423    6.9009   -1.1814 H   0  0  0  0  0
    8.6772    8.2801    1.3325 H   0  0  0  0  0
    9.6809    7.8010   -0.0501 H   0  0  0  0  0
    8.9405    5.4640    0.3365 H   0  0  0  0  0
   10.1685    7.8874    2.8455 H   0  0  0  0  0
   10.8734    4.3681    6.6287 H   0  0  0  0  0
   12.4474    4.2539    5.7979 H   0  0  0  0  0
   11.3630    6.5294    7.3053 H   0  0  0  0  0
   12.9681    6.3947    6.5215 H   0  0  0  0  0
   10.3362    3.0409    4.0331 H   0  0  0  0  0
    9.2421    3.7584    1.9434 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  8 35  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
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 10 37  1  0  0  0
 11 12  1  0  0  0
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 15 16  1  0  0  0
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 16 17  1  0  0  0
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 28 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2058673

>  <PubChem CID>
62706030

>  <Formula>
C23H30N4O

>  <Molecular Weight>
378.520000

>  <IUPAC Name>
6-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propylamino]-2,3-dihydroinden-1-one

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1=CN=C(N=C1)N2CCC(CC2)CCCNC3=CC4=C(CCC4=O)C=C3

>  <Isomeric SMILES>
CCC1=CN=C(N=C1)N2CCC(CC2)CCCNC3=CC4=C(CCC4=O)C=C3

>  <InChI Std. ID>
InChI=1S/C23H30N4O/c1-2-17-15-25-23(26-16-17)27-12-9-18(10-13-27)4-3-11-24-20-7-5-19-6-8-22(28)21(19)14-20/h5,7,14-16,18,24H,2-4,6,8-13H2,1H3

>  <InChI Key>
DLUDWFPLMUWISJ-UHFFFAOYSA-N

