
 CHEMBL72981

 56 59  0  0  0  0  0  0  0  0999 V2000
    3.0835    0.9076    0.4083 C   0  0  0  0  0
    3.3946    2.1582   -0.2850 N   0  0  0  0  0
    4.7861    2.1615   -0.7925 C   0  0  0  0  0
    5.0727    1.1983   -1.9705 C   0  0  0  0  0
    4.0951    1.3797   -3.0677 N   0  0  0  0  0
    2.6862    1.4020   -2.6176 C   0  0  0  0  0
    2.4902    2.3818   -1.4373 C   0  0  0  0  0
    4.3944    0.5104   -4.1493 C   0  0  0  0  0
    5.3973    0.8474   -5.0859 C   0  0  0  0  0
    5.6809   -0.0118   -6.1556 C   0  0  0  0  0
    5.0214   -1.2395   -6.2749 C   0  0  0  0  0
    4.0773   -1.6276   -5.3243 C   0  0  0  0  0
    3.7623   -0.7402   -4.2908 C   0  0  0  0  0
    3.4839   -2.9051   -5.4558 N   0  0  0  0  0
    2.7319   -3.5570   -4.4918 C   0  0  0  0  0
    2.5061   -3.1724   -3.3485 O   0  0  0  0  0
    2.2026   -4.8917   -4.8780 C   0  0  0  0  0
    1.7044   -5.1564   -6.1548 C   0  0  0  0  0
    1.1579   -6.4162   -6.4410 C   0  0  0  0  0
    1.1008   -7.4368   -5.4708 C   0  0  0  0  0
    1.6163   -7.1436   -4.1961 C   0  0  0  0  0
    2.1487   -5.8863   -3.8977 C   0  0  0  0  0
    0.5078   -8.7611   -5.7685 C   0  0  0  0  0
   -0.2365   -9.4630   -4.8083 C   0  0  0  0  0
   -0.7640  -10.7068   -5.1246 C   0  0  0  0  0
   -0.6156  -11.3002   -6.3248 N   0  0  0  0  0
    0.0940  -10.6191   -7.2456 C   0  0  0  0  0
    0.6657   -9.3748   -7.0184 C   0  0  0  0  0
    6.0179    2.0657   -4.9350 O   0  0  0  0  0
    7.3968    2.0872   -5.2846 C   0  0  0  0  0
    2.0534    0.9240    0.7814 H   0  0  0  0  0
    3.7313    0.7892    1.2839 H   0  0  0  0  0
    3.2003    0.0160   -0.2161 H   0  0  0  0  0
    5.4811    1.9491    0.0293 H   0  0  0  0  0
    5.0181    3.1847   -1.1170 H   0  0  0  0  0
    6.0906    1.4001   -2.3260 H   0  0  0  0  0
    5.0516    0.1615   -1.6108 H   0  0  0  0  0
    2.0441    1.7209   -3.4477 H   0  0  0  0  0
    2.3446    0.4149   -2.2907 H   0  0  0  0  0
    2.6486    3.4065   -1.7986 H   0  0  0  0  0
    1.4464    2.3442   -1.1011 H   0  0  0  0  0
    6.4063    0.2627   -6.9147 H   0  0  0  0  0
    5.2761   -1.8883   -7.1078 H   0  0  0  0  0
    3.0201   -1.0302   -3.5601 H   0  0  0  0  0
    3.7408   -3.4347   -6.2786 H   0  0  0  0  0
    1.6881   -4.3863   -6.9208 H   0  0  0  0  0
    0.7422   -6.5804   -7.4336 H   0  0  0  0  0
    1.6107   -7.8934   -3.4079 H   0  0  0  0  0
    2.5159   -5.6829   -2.8929 H   0  0  0  0  0
   -0.4219   -9.0531   -3.8204 H   0  0  0  0  0
   -1.3387  -11.2714   -4.3957 H   0  0  0  0  0
    0.2004  -11.1151   -8.2061 H   0  0  0  0  0
    1.2375   -8.9077   -7.8127 H   0  0  0  0  0
    7.8451    2.9724   -4.8224 H   0  0  0  0  0
    7.5198    2.1792   -6.3681 H   0  0  0  0  0
    7.9289    1.2080   -4.9037 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
 10 11  2  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 19 20  2  0  0  0
 19 47  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 48  1  0  0  0
 22 49  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 25 26  2  0  0  0
 25 51  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 52  1  0  0  0
 28 53  1  0  0  0
 29 30  1  0  0  0
 30 54  1  0  0  0
 30 55  1  0  0  0
 30 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL72981

>  <PubChem CID>
9865842

>  <Formula>
C24H26N4O2

>  <Molecular Weight>
402.498000

>  <IUPAC Name>
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-pyridin-4-ylbenzamide

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1CCN(CC1)C2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)C4=CC=NC=C4)OC

>  <Isomeric SMILES>
CN1CCN(CC1)C2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)C4=CC=NC=C4)OC

>  <InChI Std. ID>
InChI=1S/C24H26N4O2/c1-27-13-15-28(16-14-27)22-17-21(7-8-23(22)30-2)26-24(29)20-5-3-18(4-6-20)19-9-11-25-12-10-19/h3-12,17H,13-16H2,1-2H3,(H,26,29)

>  <InChI Key>
PZKHOJOINFYJRB-UHFFFAOYSA-N

