
 CHEMBL241212

 58 60  0  0  0  0  0  0  0  0999 V2000
    8.1776    2.4695   -0.6976 C   0  0  0  0  0
    6.9976    1.6958   -0.8531 O   0  0  0  0  0
    5.8049    2.1976   -0.3994 C   0  0  0  0  0
    5.7187    3.4304    0.2695 C   0  0  0  0  0
    4.5155    3.8648    0.8248 C   0  0  0  0  0
    3.3798    3.0770    0.7121 C   0  0  0  0  0
    3.4445    1.8669    0.0205 C   0  0  0  0  0
    4.6423    1.3976   -0.5611 C   0  0  0  0  0
    4.5705    0.1407   -1.2177 N   0  0  0  0  0
    4.4705   -0.9620   -0.2335 C   0  0  0  0  0
    4.4332   -2.3502   -0.9096 C   0  0  0  0  0
    5.5225   -2.5971   -1.8812 N   0  0  0  0  0
    5.3784   -1.5398   -2.9193 C   0  0  0  0  0
    5.4605   -0.0902   -2.3782 C   0  0  0  0  0
    6.8652   -2.5291   -1.2656 C   0  0  0  0  0
    7.1241   -3.6220   -0.2204 C   0  0  0  0  0
    8.5123   -3.4508    0.4101 C   0  0  0  0  0
    8.7740   -4.4595    1.5268 C   0  0  0  0  0
    8.7715   -5.8270    1.0538 N   0  0  0  0  0
    9.8802   -6.3841    0.4498 C   0  0  0  0  0
   10.9398   -5.7879    0.2964 O   0  0  0  0  0
    9.7238   -7.7757   -0.0587 C   0  0  0  0  0
   10.5552   -8.2000   -1.1032 C   0  0  0  0  0
   10.4432   -9.4975   -1.6097 C   0  0  0  0  0
    9.5052  -10.3781   -1.0697 C   0  0  0  0  0
    8.6849   -9.9669   -0.0173 C   0  0  0  0  0
    8.7963   -8.6700    0.4925 C   0  0  0  0  0
    9.3872  -11.7074   -1.5873 C   0  0  0  0  0
    9.2868  -12.8210   -2.0203 C   0  0  0  0  0
    9.0139    1.8792   -1.0855 H   0  0  0  0  0
    8.3844    2.6758    0.3572 H   0  0  0  0  0
    8.1218    3.3924   -1.2835 H   0  0  0  0  0
    6.5835    4.0737    0.3924 H   0  0  0  0  0
    4.4723    4.8137    1.3525 H   0  0  0  0  0
    2.4417    3.4011    1.1535 H   0  0  0  0  0
    2.5375    1.2742   -0.0779 H   0  0  0  0  0
    3.5451   -0.8640    0.3481 H   0  0  0  0  0
    5.3050   -0.9182    0.4772 H   0  0  0  0  0
    4.4108   -3.1351   -0.1465 H   0  0  0  0  0
    3.4760   -2.4572   -1.4397 H   0  0  0  0  0
    6.1419   -1.6812   -3.6950 H   0  0  0  0  0
    4.4156   -1.6788   -3.4289 H   0  0  0  0  0
    6.5121    0.0757   -2.1520 H   0  0  0  0  0
    5.1838    0.6023   -3.1823 H   0  0  0  0  0
    7.0559   -1.5560   -0.7996 H   0  0  0  0  0
    7.6159   -2.6418   -2.0586 H   0  0  0  0  0
    7.0396   -4.6063   -0.6950 H   0  0  0  0  0
    6.3798   -3.5777    0.5814 H   0  0  0  0  0
    8.5934   -2.4425    0.8354 H   0  0  0  0  0
    9.2823   -3.5349   -0.3656 H   0  0  0  0  0
    8.0062   -4.3835    2.3041 H   0  0  0  0  0
    9.7440   -4.2494    1.9908 H   0  0  0  0  0
    7.8757   -6.2844    0.9574 H   0  0  0  0  0
   11.2919   -7.5197   -1.5263 H   0  0  0  0  0
   11.0929   -9.8136   -2.4225 H   0  0  0  0  0
    7.9633  -10.6552    0.4171 H   0  0  0  0  0
    8.1724   -8.3882    1.3349 H   0  0  0  0  0
    9.1945  -13.8104   -2.4038 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  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 33  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  8  2  0  0  0
  7 36  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 37  1  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 18 51  1  0  0  0
 18 52  1  0  0  0
 19 20  1  0  0  0
 19 53  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 54  1  0  0  0
 24 25  2  0  0  0
 24 55  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 56  1  0  0  0
 27 57  1  0  0  0
 28 29  3  0  0  0
 29 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL241212

>  <PubChem CID>
44436600

>  <Formula>
C24H29N3O2

>  <Molecular Weight>
391.515000

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

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C24H29N3O2/c1-3-20-10-12-21(13-11-20)24(28)25-14-6-7-15-26-16-18-27(19-17-26)22-8-4-5-9-23(22)29-2/h1,4-5,8-13H,6-7,14-19H2,2H3,(H,25,28)

>  <InChI Key>
CQLNLMLQKSNCPW-UHFFFAOYSA-N

