
 CHEMBL1096802

 68 73  0  0  0  0  0  0  0  0999 V2000
    0.6607    0.8785    1.5791 C   0  0  0  0  0
    2.0567    0.4165    1.2906 C   0  0  0  0  0
    2.8910    1.3259    0.7410 N   0  0  0  0  0
    4.1837    1.0186    0.4693 C   0  0  0  0  0
    4.6675   -0.2738    0.7835 C   0  0  0  0  0
    6.0022   -0.6286    0.5390 C   0  0  0  0  0
    6.8850    0.2860   -0.0177 C   0  0  0  0  0
    6.4337    1.5612   -0.3333 C   0  0  0  0  0
    5.0956    1.9517   -0.1021 C   0  0  0  0  0
    4.7877    3.3061   -0.4549 N   0  0  0  0  0
    5.2506    4.2242    0.6056 C   0  0  0  0  0
    5.1073    5.6704    0.1263 C   0  0  0  0  0
    3.6450    6.0012   -0.2491 C   0  0  0  0  0
    3.2704    5.0012   -1.3692 C   0  0  0  0  0
    3.3944    3.5614   -0.8693 C   0  0  0  0  0
    2.7317    5.9497    0.9286 N   0  0  0  0  0
    3.0795    6.9292    1.9887 C   0  0  0  0  0
    2.8143    8.4086    1.6216 C   0  0  0  0  0
    1.4026    8.5890    1.2095 N   0  0  0  0  0
    0.9866    7.6415    0.1537 C   0  0  0  0  0
    1.3014    6.1907    0.5919 C   0  0  0  0  0
    1.0589    9.9606    1.0498 C   0  0  0  0  0
    0.7954   10.6051   -0.1933 C   0  0  0  0  0
    0.4793   11.9843   -0.1619 C   0  0  0  0  0
    0.4250   12.6914    1.0480 C   0  0  0  0  0
    0.6759   12.0608    2.2596 C   0  0  0  0  0
    0.9783   10.7064    2.2514 C   0  0  0  0  0
    0.5907   12.8646    3.3616 O   0  0  0  0  0
    0.9024   12.2679    4.6154 C   0  0  0  0  0
    0.2225   12.6544   -1.3672 C   0  0  0  0  0
    0.2833   11.9733   -2.5723 C   0  0  0  0  0
    0.6029   10.6367   -2.5322 C   0  0  0  0  0
    0.8563    9.9626   -1.3883 N   0  0  0  0  0
    3.7907   -1.2030    1.3615 C   0  0  0  0  0
    2.4724   -0.8564    1.6249 C   0  0  0  0  0
   -0.0514    0.0496    1.5193 H   0  0  0  0  0
    0.3522    1.6359    0.8506 H   0  0  0  0  0
    0.6139    1.3181    2.5799 H   0  0  0  0  0
    6.3633   -1.6242    0.7860 H   0  0  0  0  0
    7.9184    0.0102   -0.2062 H   0  0  0  0  0
    7.1240    2.2743   -0.7785 H   0  0  0  0  0
    6.3109    4.0549    0.8315 H   0  0  0  0  0
    4.6879    4.0640    1.5341 H   0  0  0  0  0
    5.5065    6.3596    0.8759 H   0  0  0  0  0
    5.7386    5.8154   -0.7618 H   0  0  0  0  0
    3.6327    7.0055   -0.6881 H   0  0  0  0  0
    2.2641    5.1838   -1.7584 H   0  0  0  0  0
    3.9462    5.1485   -2.2228 H   0  0  0  0  0
    2.6852    3.4391   -0.0469 H   0  0  0  0  0
    3.1150    2.8807   -1.6823 H   0  0  0  0  0
    4.1128    6.8088    2.3256 H   0  0  0  0  0
    2.4775    6.6826    2.8750 H   0  0  0  0  0
    3.0498    9.0118    2.5064 H   0  0  0  0  0
    3.4878    8.7304    0.8179 H   0  0  0  0  0
   -0.0929    7.7246   -0.0200 H   0  0  0  0  0
    1.5152    7.8239   -0.7862 H   0  0  0  0  0
    0.7044    5.9590    1.4853 H   0  0  0  0  0
    0.9444    5.4845   -0.1633 H   0  0  0  0  0
    0.1852   13.7534    1.0548 H   0  0  0  0  0
    1.1445   10.1720    3.1828 H   0  0  0  0  0
    0.8222   13.0427    5.3839 H   0  0  0  0  0
    1.9307   11.8907    4.6298 H   0  0  0  0  0
    0.1871   11.4771    4.8639 H   0  0  0  0  0
   -0.0241   13.7139   -1.3707 H   0  0  0  0  0
    0.0884   12.4737   -3.5139 H   0  0  0  0  0
    0.6693   10.0456   -3.4393 H   0  0  0  0  0
    4.1336   -2.2025    1.6170 H   0  0  0  0  0
    1.7938   -1.5689    2.0800 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2 35  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5 34  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  8  9  2  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
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 22 27  1  0  0  0
 22 23  2  0  0  0
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 24 25  2  0  0  0
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 28 29  1  0  0  0
 29 61  1  0  0  0
 29 62  1  0  0  0
 29 63  1  0  0  0
 30 31  2  0  0  0
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 31 32  1  0  0  0
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 34 35  2  0  0  0
 34 67  1  0  0  0
 35 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1096802

>  <PubChem CID>
12004197

>  <Formula>
C29H33N5O

>  <Molecular Weight>
467.617000

>  <IUPAC Name>
6-methoxy-8-[4-[1-(2-methylquinolin-8-yl)piperidin-4-yl]piperazin-1-yl]quinoline

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=NC2=C(C=CC=C2N3CCC(CC3)N4CCN(CC4)C5=C6C(=CC(=C5)OC)C=CC=N6)C=C1

>  <Isomeric SMILES>
CC1=NC2=C(C=CC=C2N3CCC(CC3)N4CCN(CC4)C5=C6C(=CC(=C5)OC)C=CC=N6)C=C1

>  <InChI Std. ID>
InChI=1S/C29H33N5O/c1-21-8-9-22-5-3-7-26(29(22)31-21)33-13-10-24(11-14-33)32-15-17-34(18-16-32)27-20-25(35-2)19-23-6-4-12-30-28(23)27/h3-9,12,19-20,24H,10-11,13-18H2,1-2H3

>  <InChI Key>
AGKQMEJGGYUHPL-UHFFFAOYSA-N

