
 CHEMBL314880

 67 70  0  0  0  0  0  0  0  0999 V2000
    1.1740   -0.5108    1.6532 C   0  0  0  0  0
    2.5319   -0.3645    1.0344 C   0  0  0  0  0
    3.1013    0.8978    0.8516 C   0  0  0  0  0
    4.3461    1.0573    0.1988 C   0  0  0  0  0
    5.0728   -0.0746   -0.2614 C   0  0  0  0  0
    4.4577   -1.3304   -0.0758 C   0  0  0  0  0
    3.2136   -1.4765    0.5511 C   0  0  0  0  0
    6.3547    0.0104   -0.8293 N   0  0  0  0  0
    6.8507   -1.0885   -1.6862 C   0  0  0  0  0
    8.1144   -0.6422   -2.4681 C   0  0  0  0  0
    9.2057   -0.0497   -1.6608 N   0  0  0  0  0
    8.6277    0.9788   -0.7588 C   0  0  0  0  0
    7.4124    0.5117    0.0796 C   0  0  0  0  0
   10.0152   -1.0322   -0.9203 C   0  0  0  0  0
   10.9528   -1.8487   -1.8379 C   0  0  0  0  0
   12.0796   -2.5163   -1.0213 C   0  0  0  0  0
   13.0911   -3.2227   -1.8114 N   0  0  0  0  0
   13.8331   -2.4832   -2.7385 C   0  0  0  0  0
   14.4403   -3.0707   -3.8696 C   0  0  0  0  0
   15.0681   -2.2283   -4.8011 C   0  0  0  0  0
   15.2177   -0.8763   -4.5251 C   0  0  0  0  0
   14.6932   -0.4007   -3.3435 C   0  0  0  0  0
   14.0052   -1.1640   -2.4706 N   0  0  0  0  0
   14.3171   -4.5313   -4.1496 C   0  0  0  0  0
   13.2598   -5.0788   -3.8079 O   0  0  0  0  0
   15.3364   -5.2465   -4.7877 N   0  0  0  0  0
   15.0853   -6.6477   -5.0777 C   0  0  0  0  0
   16.7271   -4.8284   -4.9049 C   0  0  0  0  0
    4.7816    2.4024   -0.0213 N   0  0  0  0  0
    5.5027    2.8874   -1.0968 C   0  0  0  0  0
    5.7466    4.2313   -0.9184 C   0  0  0  0  0
    5.1325    4.6083    0.2918 C   0  0  0  0  0
    4.5281    3.4838    0.8095 C   0  0  0  0  0
    0.9513    0.3290    2.3196 H   0  0  0  0  0
    1.1166   -1.4257    2.2520 H   0  0  0  0  0
    0.4091   -0.5490    0.8711 H   0  0  0  0  0
    2.5276    1.7667    1.1673 H   0  0  0  0  0
    4.9504   -2.2432   -0.3983 H   0  0  0  0  0
    2.7881   -2.4718    0.6584 H   0  0  0  0  0
    6.0834   -1.3751   -2.4162 H   0  0  0  0  0
    7.0950   -1.9680   -1.0776 H   0  0  0  0  0
    8.4856   -1.4795   -3.0683 H   0  0  0  0  0
    7.8034    0.1195   -3.1961 H   0  0  0  0  0
    9.4013    1.3833   -0.0944 H   0  0  0  0  0
    8.3159    1.8248   -1.3868 H   0  0  0  0  0
    7.7125   -0.2846    0.7719 H   0  0  0  0  0
    7.0780    1.3518    0.6956 H   0  0  0  0  0
    9.3895   -1.7056   -0.3216 H   0  0  0  0  0
   10.6488   -0.4830   -0.2127 H   0  0  0  0  0
   11.3750   -1.1792   -2.5940 H   0  0  0  0  0
   10.3805   -2.6131   -2.3777 H   0  0  0  0  0
   11.6223   -3.2486   -0.3439 H   0  0  0  0  0
   12.5710   -1.7750   -0.3789 H   0  0  0  0  0
   12.8046   -4.1301   -2.1798 H   0  0  0  0  0
   15.4341   -2.6207   -5.7445 H   0  0  0  0  0
   15.7290   -0.2126   -5.2132 H   0  0  0  0  0
   14.7963    0.6410   -3.0578 H   0  0  0  0  0
   14.0308   -6.8230   -5.3150 H   0  0  0  0  0
   15.3532   -7.2380   -4.1947 H   0  0  0  0  0
   15.6944   -6.9673   -5.9301 H   0  0  0  0  0
   16.9379   -3.8927   -4.3890 H   0  0  0  0  0
   16.9660   -4.7322   -5.9703 H   0  0  0  0  0
   17.3692   -5.5995   -4.4659 H   0  0  0  0  0
    5.7735    2.2316   -1.9137 H   0  0  0  0  0
    6.3009    4.8658   -1.5973 H   0  0  0  0  0
    5.1293    5.5912    0.7436 H   0  0  0  0  0
    3.9862    3.3579    1.7364 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4  5  2  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  7 39  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
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 21 22  1  0  0  0
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 22 23  2  0  0  0
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 24 25  2  0  0  0
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 26 27  1  0  0  0
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 27 60  1  0  0  0
 28 61  1  0  0  0
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 29 30  1  0  0  0
 29 33  1  0  0  0
 30 31  2  0  0  0
 30 64  1  0  0  0
 31 32  1  0  0  0
 31 65  1  0  0  0
 32 33  2  0  0  0
 32 66  1  0  0  0
 33 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL314880

>  <PubChem CID>
10813278

>  <Formula>
C26H34N6O

>  <Molecular Weight>
446.599000

>  <IUPAC Name>
N,N-dimethyl-2-[3-[4-(4-methyl-2-pyrrol-1-ylphenyl)piperazin-1-yl]propylamino]pyridine-3-carboxamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC(=C(C=C1)N2CCN(CC2)CCCNC3=C(C=CC=N3)C(=O)N(C)C)N4C=CC=C4

>  <Isomeric SMILES>
CC1=CC(=C(C=C1)N2CCN(CC2)CCCNC3=C(C=CC=N3)C(=O)N(C)C)N4C=CC=C4

>  <InChI Std. ID>
InChI=1S/C26H34N6O/c1-21-9-10-23(24(20-21)31-14-4-5-15-31)32-18-16-30(17-19-32)13-7-12-28-25-22(8-6-11-27-25)26(33)29(2)3/h4-6,8-11,14-15,20H,7,12-13,16-19H2,1-3H3,(H,27,28)

>  <InChI Key>
GVUBVHFFBZGMLV-UHFFFAOYSA-N

