
 CHEMBL2059415

 60 63  0  0  0  0  0  0  0  0999 V2000
    1.4119    0.2540   -0.8079 C   0  0  0  0  0
    2.7459   -0.0676   -0.1741 C   0  0  0  0  0
    3.4896    0.9300    0.5102 C   0  0  0  0  0
    4.7360    0.5906    1.0416 C   0  0  0  0  0
    5.2310   -0.7033    0.9306 C   0  0  0  0  0
    4.4754   -1.6948    0.3066 C   0  0  0  0  0
    4.9582   -3.0064    0.2458 C   0  0  0  0  0
    4.1874   -4.0162   -0.3250 C   0  0  0  0  0
    2.9572   -3.6440   -0.8363 C   0  0  0  0  0
    2.4807   -2.3749   -0.8273 N   0  0  0  0  0
    3.2154   -1.3970   -0.2507 C   0  0  0  0  0
    4.6518   -5.4477   -0.3320 C   0  0  0  0  0
    4.1374   -6.2279    0.7979 N   0  0  0  0  0
    4.5760   -7.6248    0.7330 C   0  0  0  0  0
    4.3347   -8.1515    2.1410 C   0  0  0  0  0
    4.2705   -6.9147    3.0272 C   0  0  0  0  0
    4.6021   -5.7538    2.1048 C   0  0  0  0  0
    2.9522    2.2369    0.6598 N   0  0  0  0  0
    3.5360    3.3164    1.3032 C   0  0  0  0  0
    4.6459    3.3563    1.8273 O   0  0  0  0  0
    2.6844    4.5701    1.2780 C   0  0  0  0  0
    3.0178    5.4592    0.0779 C   0  0  0  0  0
    2.6761    4.8585   -1.2856 C   0  0  0  0  0
    1.1956    4.5495   -1.3786 C   0  0  0  0  0
    0.7488    3.5071   -0.8987 O   0  0  0  0  0
    0.2566    5.5702   -1.9223 C   0  0  0  0  0
    0.6416    6.5137   -2.8832 C   0  0  0  0  0
   -0.2759    7.4700   -3.3269 C   0  0  0  0  0
   -1.5688    7.4767   -2.8145 C   0  0  0  0  0
   -1.9694    6.5373   -1.8728 C   0  0  0  0  0
   -1.0577    5.5782   -1.4290 C   0  0  0  0  0
   -2.4399    8.4009   -3.2378 F   0  0  0  0  0
    1.4924    1.1553   -1.4213 H   0  0  0  0  0
    0.6496    0.3912   -0.0351 H   0  0  0  0  0
    1.0663   -0.5286   -1.4906 H   0  0  0  0  0
    5.3585    1.3089    1.5616 H   0  0  0  0  0
    6.2032   -0.9284    1.3623 H   0  0  0  0  0
    5.9270   -3.2511    0.6756 H   0  0  0  0  0
    2.2873   -4.3770   -1.2788 H   0  0  0  0  0
    5.7497   -5.4730   -0.3656 H   0  0  0  0  0
    4.3148   -5.9065   -1.2713 H   0  0  0  0  0
    5.6448   -7.7021    0.4944 H   0  0  0  0  0
    4.0135   -8.1965   -0.0118 H   0  0  0  0  0
    3.3905   -8.7043    2.2008 H   0  0  0  0  0
    5.1396   -8.8251    2.4536 H   0  0  0  0  0
    3.2589   -6.8047    3.4362 H   0  0  0  0  0
    4.9673   -6.9761    3.8691 H   0  0  0  0  0
    4.0902   -4.8428    2.4303 H   0  0  0  0  0
    5.6847   -5.5731    2.1094 H   0  0  0  0  0
    2.0319    2.4011    0.2522 H   0  0  0  0  0
    2.8939    5.1218    2.2033 H   0  0  0  0  0
    1.6212    4.3151    1.3245 H   0  0  0  0  0
    4.0889    5.6959    0.0913 H   0  0  0  0  0
    2.4828    6.4096    0.1960 H   0  0  0  0  0
    3.2303    3.9310   -1.4684 H   0  0  0  0  0
    2.9971    5.5405   -2.0750 H   0  0  0  0  0
    1.6365    6.5200   -3.3173 H   0  0  0  0  0
    0.0081    8.2082   -4.0710 H   0  0  0  0  0
   -2.9847    6.5573   -1.4889 H   0  0  0  0  0
   -1.3732    4.8442   -0.6893 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  2  0  0  0
  2 11  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  4  5  2  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
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 18 19  1  0  0  0
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 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 51  1  0  0  0
 21 52  1  0  0  0
 22 23  1  0  0  0
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 23 24  1  0  0  0
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 23 56  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 57  1  0  0  0
 28 29  2  0  0  0
 28 58  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 59  1  0  0  0
 31 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2059415

>  <PubChem CID>
23022509

>  <Formula>
C26H28FN3O2

>  <Molecular Weight>
433.527000

>  <IUPAC Name>
5-(4-fluorophenyl)-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]-5-oxopentanamide

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=CC2=CC(=CN=C12)CN3CCCC3)NC(=O)CCCC(=O)C4=CC=C(C=C4)F

>  <Isomeric SMILES>
CC1=C(C=CC2=CC(=CN=C12)CN3CCCC3)NC(=O)CCCC(=O)C4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C26H28FN3O2/c1-18-23(29-25(32)6-4-5-24(31)20-7-10-22(27)11-8-20)12-9-21-15-19(16-28-26(18)21)17-30-13-2-3-14-30/h7-12,15-16H,2-6,13-14,17H2,1H3,(H,29,32)

>  <InChI Key>
BVCRMRCQDWCOLS-UHFFFAOYSA-N

