
 CHEMBL2179679

 55 58  0  0  0  0  0  0  0  0999 V2000
    5.3453   -0.8127    2.5831 C   0  0  0  0  0
    5.8522   -0.7383    1.1506 C   0  0  0  0  0
    5.9366    0.6911    0.6035 C   0  0  0  0  0
    4.5626    1.3672    0.4732 C   0  0  0  0  0
    4.5473    2.7235   -0.0933 N   0  0  0  0  0
    4.9254    2.7618   -1.5094 C   0  0  0  0  0
    4.7000    4.1609   -2.0938 C   0  0  0  0  0
    5.4247    5.2567   -1.2949 C   0  0  0  0  0
    5.0798    5.1122    0.1936 C   0  0  0  0  0
    5.3031    3.6884    0.7090 C   0  0  0  0  0
    6.9463    5.2299   -1.5215 C   0  0  0  0  0
    7.2172    5.5753   -2.8834 O   0  0  0  0  0
    8.5703    5.6094   -3.1380 C   0  0  0  0  0
    9.4739    4.9663   -2.3217 N   0  0  0  0  0
   10.8286    4.9863   -2.5707 C   0  0  0  0  0
   11.6553    4.3043   -1.6916 C   0  0  0  0  0
   13.0501    4.2657   -1.8443 C   0  0  0  0  0
   13.6674    4.9239   -2.9059 C   0  0  0  0  0
   12.8936    5.6217   -3.8250 C   0  0  0  0  0
   11.4896    5.6471   -3.6562 C   0  0  0  0  0
   10.5345    6.2888   -4.4754 C   0  0  0  0  0
   10.7429    7.0318   -5.6124 C   0  0  0  0  0
    9.5024    7.4531   -6.0502 N   0  0  0  0  0
    8.5116    6.9890   -5.2137 C   0  0  0  0  0
    9.1357    6.2650   -4.2287 C   0  0  0  0  0
    9.2893    8.2746   -7.2205 C   0  0  0  0  0
    5.4253   -1.8385    2.9572 H   0  0  0  0  0
    4.2941   -0.5182    2.6526 H   0  0  0  0  0
    5.9314   -0.1651    3.2429 H   0  0  0  0  0
    5.2123   -1.3497    0.5041 H   0  0  0  0  0
    6.8548   -1.1812    1.1146 H   0  0  0  0  0
    6.4218    0.6433   -0.3778 H   0  0  0  0  0
    6.5926    1.2777    1.2564 H   0  0  0  0  0
    4.0871    1.4182    1.4599 H   0  0  0  0  0
    3.9035    0.7284   -0.1289 H   0  0  0  0  0
    4.3062    2.0570   -2.0776 H   0  0  0  0  0
    5.9688    2.4610   -1.6557 H   0  0  0  0  0
    5.0110    4.1757   -3.1446 H   0  0  0  0  0
    3.6231    4.3762   -2.0877 H   0  0  0  0  0
    5.0537    6.2274   -1.6500 H   0  0  0  0  0
    5.6684    5.8175    0.7921 H   0  0  0  0  0
    4.0261    5.3835    0.3419 H   0  0  0  0  0
    6.3752    3.4609    0.7076 H   0  0  0  0  0
    4.9668    3.6500    1.7521 H   0  0  0  0  0
    7.3500    4.2377   -1.2922 H   0  0  0  0  0
    7.4199    5.9695   -0.8625 H   0  0  0  0  0
   11.2024    3.7803   -0.8525 H   0  0  0  0  0
   13.6515    3.7154   -1.1242 H   0  0  0  0  0
   14.7483    4.8909   -3.0146 H   0  0  0  0  0
   13.3618    6.1365   -4.6566 H   0  0  0  0  0
   11.6426    7.3038   -6.1476 H   0  0  0  0  0
    7.4674    7.2143   -5.3861 H   0  0  0  0  0
    8.2175    8.4097   -7.3832 H   0  0  0  0  0
    9.7364    7.7707   -8.0814 H   0  0  0  0  0
    9.7677    9.2423   -7.0502 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  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
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
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 17 18  2  0  0  0
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 19 20  2  0  0  0
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 26 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2179679

>  <PubChem CID>
44629280

>  <Formula>
C22H29N3O

>  <Molecular Weight>
351.494000

>  <IUPAC Name>
4-[(1-butylpiperidin-4-yl)methoxy]-2-methylpyrrolo[3,4-c]quinoline

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCN1CCC(CC1)COC2=NC3=CC=CC=C3C4=CN(C=C42)C

>  <Isomeric SMILES>
CCCCN1CCC(CC1)COC2=NC3=CC=CC=C3C4=CN(C=C42)C

>  <InChI Std. ID>
InChI=1S/C22H29N3O/c1-3-4-11-25-12-9-17(10-13-25)16-26-22-20-15-24(2)14-19(20)18-7-5-6-8-21(18)23-22/h5-8,14-15,17H,3-4,9-13,16H2,1-2H3

>  <InChI Key>
BVKKVAJCVCQCFL-UHFFFAOYSA-N

