
 CHEMBL241424

 68 71  0  0  0  0  0  0  0  0999 V2000
    2.5051    1.6556   -2.4622 C   0  0  0  0  0
    3.3243    0.8318   -1.6457 O   0  0  0  0  0
    2.7574   -0.2426   -1.0027 C   0  0  0  0  0
    1.4193   -0.6149   -1.2401 C   0  0  0  0  0
    0.8301   -1.6697   -0.5510 C   0  0  0  0  0
    1.5613   -2.3445    0.4083 C   0  0  0  0  0
    2.8910   -1.9856    0.6523 C   0  0  0  0  0
    3.5621   -0.9696   -0.0721 C   0  0  0  0  0
    4.9542   -0.7129    0.1595 N   0  0  0  0  0
    5.7166   -0.2979   -1.0495 C   0  0  0  0  0
    7.2509   -0.2976   -0.8822 C   0  0  0  0  0
    7.8206   -1.4836   -0.2191 N   0  0  0  0  0
    7.1850   -1.5226    1.1160 C   0  0  0  0  0
    5.6464   -1.6429    1.0912 C   0  0  0  0  0
    7.5666   -2.7364   -0.9575 C   0  0  0  0  0
    8.2133   -2.8075   -2.3456 C   0  0  0  0  0
    9.7345   -2.7038   -2.2964 C   0  0  0  0  0
   10.3257   -2.7433   -3.7009 C   0  0  0  0  0
   11.7689   -2.6651   -3.6538 N   0  0  0  0  0
   12.5498   -3.7964   -3.5599 C   0  0  0  0  0
   12.1052   -4.9375   -3.6026 O   0  0  0  0  0
   14.0131   -3.5728   -3.4266 C   0  0  0  0  0
   14.8815   -4.5278   -3.9690 C   0  0  0  0  0
   16.2636   -4.3670   -3.8501 C   0  0  0  0  0
   16.7813   -3.2579   -3.1778 C   0  0  0  0  0
   15.9176   -2.3067   -2.6282 C   0  0  0  0  0
   14.5339   -2.4640   -2.7470 C   0  0  0  0  0
   18.1927   -3.1169   -3.0136 C   0  0  0  0  0
   19.3780   -3.0185   -2.8340 C   0  0  0  0  0
   20.7802   -2.9240   -2.5767 C   0  0  0  0  0
   21.6638   -3.8306   -3.1667 C   0  0  0  0  0
   23.0303   -3.7539   -2.8909 C   0  0  0  0  0
   23.5139   -2.7716   -2.0266 C   0  0  0  0  0
   22.6333   -1.8633   -1.4393 C   0  0  0  0  0
   21.2667   -1.9388   -1.7139 C   0  0  0  0  0
    3.1222    2.4836   -2.8244 H   0  0  0  0  0
    1.6760    2.0855   -1.8909 H   0  0  0  0  0
    2.1458    1.1064   -3.3384 H   0  0  0  0  0
    0.8028   -0.0955   -1.9657 H   0  0  0  0  0
   -0.1999   -1.9492   -0.7531 H   0  0  0  0  0
    1.1093   -3.1576    0.9700 H   0  0  0  0  0
    3.3904   -2.5565    1.4279 H   0  0  0  0  0
    5.4779    0.7372   -1.3067 H   0  0  0  0  0
    5.4566   -0.9448   -1.8970 H   0  0  0  0  0
    7.7254   -0.1350   -1.8568 H   0  0  0  0  0
    7.5346    0.5880   -0.2953 H   0  0  0  0  0
    7.6044   -2.3528    1.6985 H   0  0  0  0  0
    7.4655   -0.6148    1.6674 H   0  0  0  0  0
    5.4183   -2.6834    0.8304 H   0  0  0  0  0
    5.2834   -1.4601    2.1106 H   0  0  0  0  0
    6.4954   -2.9267   -1.0892 H   0  0  0  0  0
    7.9560   -3.5742   -0.3645 H   0  0  0  0  0
    7.8003   -2.0329   -3.0019 H   0  0  0  0  0
    7.9358   -3.7666   -2.8020 H   0  0  0  0  0
   10.1389   -3.5278   -1.6953 H   0  0  0  0  0
   10.0415   -1.7741   -1.8028 H   0  0  0  0  0
    9.9754   -1.8891   -4.2897 H   0  0  0  0  0
   10.0264   -3.6606   -4.2199 H   0  0  0  0  0
   12.1952   -1.7496   -3.6662 H   0  0  0  0  0
   14.4810   -5.4009   -4.4806 H   0  0  0  0  0
   16.9280   -5.1178   -4.2713 H   0  0  0  0  0
   16.3166   -1.4513   -2.0876 H   0  0  0  0  0
   13.8814   -1.7368   -2.2726 H   0  0  0  0  0
   21.2940   -4.6028   -3.8368 H   0  0  0  0  0
   23.7165   -4.4629   -3.3467 H   0  0  0  0  0
   24.5774   -2.7154   -1.8086 H   0  0  0  0  0
   23.0097   -1.0993   -0.7642 H   0  0  0  0  0
   20.5859   -1.2312   -1.2474 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  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  6  2  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  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
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 13 48  1  0  0  0
 14 49  1  0  0  0
 14 50  1  0  0  0
 15 16  1  0  0  0
 15 51  1  0  0  0
 15 52  1  0  0  0
 16 17  1  0  0  0
 16 53  1  0  0  0
 16 54  1  0  0  0
 17 18  1  0  0  0
 17 55  1  0  0  0
 17 56  1  0  0  0
 18 19  1  0  0  0
 18 57  1  0  0  0
 18 58  1  0  0  0
 19 20  1  0  0  0
 19 59  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 60  1  0  0  0
 24 25  2  0  0  0
 24 61  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 62  1  0  0  0
 27 63  1  0  0  0
 28 29  3  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 64  1  0  0  0
 32 33  2  0  0  0
 32 65  1  0  0  0
 33 34  1  0  0  0
 33 66  1  0  0  0
 34 35  2  0  0  0
 34 67  1  0  0  0
 35 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL241424

>  <PubChem CID>
44436601

>  <Formula>
C30H33N3O2

>  <Molecular Weight>
467.613000

>  <IUPAC Name>
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-(2-phenylethynyl)benzamide

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCCCNC(=O)C3=CC=C(C=C3)C#CC4=CC=CC=C4

>  <Isomeric SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCCCNC(=O)C3=CC=C(C=C3)C#CC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C30H33N3O2/c1-35-29-12-6-5-11-28(29)33-23-21-32(22-24-33)20-8-7-19-31-30(34)27-17-15-26(16-18-27)14-13-25-9-3-2-4-10-25/h2-6,9-12,15-18H,7-8,19-24H2,1H3,(H,31,34)

>  <InChI Key>
GJRMDYLDWDRDIG-UHFFFAOYSA-N

