
 CHEMBL2113679

 59 62  0  0  0  0  0  0  0  0999 V2000
    6.0830    6.9756    0.4567 C   0  0  0  0  0
    5.3336    5.6864    0.1446 C   0  0  0  0  0
    5.4006    4.6518    1.2837 C   0  0  0  0  0
    4.6244    5.0973    2.5188 C   0  0  0  0  0
    3.2308    4.9474    2.6294 C   0  0  0  0  0
    2.5531    5.3522    3.7818 C   0  0  0  0  0
    3.2507    5.9446    4.8310 C   0  0  0  0  0
    4.6272    6.1274    4.7299 C   0  0  0  0  0
    5.3099    5.7024    3.5868 C   0  0  0  0  0
    4.9136    3.3534    0.8132 N   0  0  0  0  0
    5.5982    2.3162    0.2467 C   0  0  0  0  0
    4.9899    1.3361   -0.1706 O   0  0  0  0  0
    7.0684    2.3408    0.1845 C   0  0  0  0  0
    7.6901    2.5745   -1.0490 C   0  0  0  0  0
    9.0853    2.6241   -1.0703 C   0  0  0  0  0
    9.8198    2.3585    0.0452 N   0  0  0  0  0
    9.2124    2.0495    1.2001 C   0  0  0  0  0
   10.0049    1.7295    2.2939 C   0  0  0  0  0
    9.4545    1.3830    3.5294 C   0  0  0  0  0
    8.0765    1.3587    3.6838 C   0  0  0  0  0
    7.2609    1.6799    2.6012 C   0  0  0  0  0
    7.8168    2.0283    1.3423 C   0  0  0  0  0
    9.9147    2.9470   -2.2560 C   0  0  0  0  0
   11.1258    2.2624   -2.4799 C   0  0  0  0  0
   11.9302    2.5380   -3.5886 C   0  0  0  0  0
   11.5418    3.5100   -4.5034 C   0  0  0  0  0
   10.3568    4.2134   -4.3012 C   0  0  0  0  0
    9.5583    3.9417   -3.1845 C   0  0  0  0  0
    6.9035    2.7750   -2.1549 O   0  0  0  0  0
    7.0501    1.7280   -3.1351 C   0  0  0  0  0
    5.7230    0.9835   -3.3142 C   0  0  0  0  0
    5.7738    0.0216   -4.4191 N   0  0  0  0  0
    6.0944    7.6264   -0.4239 H   0  0  0  0  0
    7.1208    6.7696    0.7363 H   0  0  0  0  0
    5.6079    7.5308    1.2702 H   0  0  0  0  0
    5.7735    5.2537   -0.7631 H   0  0  0  0  0
    4.2906    5.9230   -0.1016 H   0  0  0  0  0
    6.4501    4.5208    1.5661 H   0  0  0  0  0
    2.6483    4.5081    1.8249 H   0  0  0  0  0
    1.4795    5.2076    3.8586 H   0  0  0  0  0
    2.7219    6.2642    5.7242 H   0  0  0  0  0
    5.1722    6.6010    5.5424 H   0  0  0  0  0
    6.3865    5.8560    3.5330 H   0  0  0  0  0
    3.9146    3.2211    0.7465 H   0  0  0  0  0
   11.0861    1.7409    2.1781 H   0  0  0  0  0
   10.1052    1.1268    4.3616 H   0  0  0  0  0
    7.6343    1.0833    4.6381 H   0  0  0  0  0
    6.1815    1.6400    2.7403 H   0  0  0  0  0
   11.4508    1.4978   -1.7755 H   0  0  0  0  0
   12.8594    1.9919   -3.7312 H   0  0  0  0  0
   12.1634    3.7244   -5.3670 H   0  0  0  0  0
   10.0534    4.9791   -5.0111 H   0  0  0  0  0
    8.6459    4.5204   -3.0474 H   0  0  0  0  0
    7.8424    1.0103   -2.8845 H   0  0  0  0  0
    7.3243    2.2132   -4.0784 H   0  0  0  0  0
    4.9084    1.6966   -3.4807 H   0  0  0  0  0
    5.4838    0.4391   -2.3969 H   0  0  0  0  0
    5.8414    0.5211   -5.3037 H   0  0  0  0  0
    4.8924   -0.4893   -4.4462 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
  2 36  1  0  0  0
  2 37  1  0  0  0
  3 10  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  6  7  2  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  8  9  2  0  0  0
  8 42  1  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
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 11 13  1  0  0  0
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 13 22  1  0  0  0
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 32 58  1  0  0  0
 32 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2113679

>  <PubChem CID>
10764865

>  <Formula>
C27H27N3O2

>  <Molecular Weight>
425.532000

>  <IUPAC Name>
3-(2-aminoethoxy)-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC(C1=CC=CC=C1)NC(=O)C2=C(C(=NC3=CC=CC=C32)C4=CC=CC=C4)OCCN

>  <Isomeric SMILES>
CC[C@@H](C1=CC=CC=C1)NC(=O)C2=C(C(=NC3=CC=CC=C32)C4=CC=CC=C4)OCCN

>  <InChI Std. ID>
InChI=1S/C27H27N3O2/c1-2-22(19-11-5-3-6-12-19)30-27(31)24-21-15-9-10-16-23(21)29-25(26(24)32-18-17-28)20-13-7-4-8-14-20/h3-16,22H,2,17-18,28H2,1H3,(H,30,31)/t22-/m0/s1

>  <InChI Key>
ABPUPHVEUMCNPO-QFIPXVFZSA-N

