
 CHEMBL2207632

 51 54  0  0  0  0  0  0  0  0999 V2000
    0.8398    1.1473    0.6134 C   0  0  0  0  0
    1.9658    0.9270   -0.2249 O   0  0  0  0  0
    3.0770    1.7022    0.0184 C   0  0  0  0  0
    3.0155    2.9430    0.6720 C   0  0  0  0  0
    4.1687    3.7020    0.8688 C   0  0  0  0  0
    5.3901    3.2325    0.4084 C   0  0  0  0  0
    5.4591    2.0070   -0.2575 C   0  0  0  0  0
    4.3144    1.2151   -0.4768 C   0  0  0  0  0
    4.3930   -0.0531   -1.1132 N   0  0  0  0  0
    4.3096   -1.1486   -0.1193 C   0  0  0  0  0
    4.5095   -2.5498   -0.7534 C   0  0  0  0  0
    5.6801   -2.6803   -1.6589 N   0  0  0  0  0
    5.5085   -1.6421   -2.7042 C   0  0  0  0  0
    5.4167   -0.1985   -2.1685 C   0  0  0  0  0
    6.9325   -2.5314   -0.8891 C   0  0  0  0  0
    8.1981   -2.5870   -1.6961 C   0  0  0  0  0
    9.1812   -1.6574   -1.8494 C   0  0  0  0  0
    9.2377   -0.3750   -1.1881 C   0  0  0  0  0
   10.1270    0.6024   -1.4023 C   0  0  0  0  0
   11.2085    0.6458   -2.3545 C   0  0  0  0  0
   11.7143   -0.3393   -3.1064 C   0  0  0  0  0
   11.3040   -1.7209   -3.2018 C   0  0  0  0  0
   10.2048   -2.2962   -2.6913 C   0  0  0  0  0
    9.7898   -3.6704   -2.9356 C   0  0  0  0  0
    8.5840   -3.8244   -2.3733 C   0  0  0  0  0
   10.5206   -4.6752   -3.6096 C   0  0  0  0  0
   11.1585   -5.5294   -4.1588 C   0  0  0  0  0
    0.1106    0.3579    0.4081 H   0  0  0  0  0
    0.3589    2.1045    0.3885 H   0  0  0  0  0
    1.1138    1.0812    1.6721 H   0  0  0  0  0
    2.0763    3.3537    1.0255 H   0  0  0  0  0
    4.1109    4.6605    1.3774 H   0  0  0  0  0
    6.2945    3.8144    0.5653 H   0  0  0  0  0
    6.4421    1.6768   -0.5729 H   0  0  0  0  0
    3.3282   -1.1479    0.3696 H   0  0  0  0  0
    5.0575   -0.9984    0.6697 H   0  0  0  0  0
    4.5722   -3.3026    0.0423 H   0  0  0  0  0
    3.6075   -2.8068   -1.3254 H   0  0  0  0  0
    6.3145   -1.7083   -3.4443 H   0  0  0  0  0
    4.5913   -1.8701   -3.2649 H   0  0  0  0  0
    6.4104    0.0810   -1.8147 H   0  0  0  0  0
    5.1655    0.4683   -3.0026 H   0  0  0  0  0
    6.9795   -3.3524   -0.1604 H   0  0  0  0  0
    6.9207   -1.6191   -0.2879 H   0  0  0  0  0
    8.5026   -0.1936   -0.4092 H   0  0  0  0  0
   10.0348    1.5042   -0.7971 H   0  0  0  0  0
   11.6734    1.6277   -2.4462 H   0  0  0  0  0
   12.5491   -0.0851   -3.7600 H   0  0  0  0  0
   11.9644   -2.3239   -3.8239 H   0  0  0  0  0
    7.9860   -4.7233   -2.3639 H   0  0  0  0  0
   11.7330   -6.2895   -4.6362 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  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 31  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  2  0  0  0
  7 34  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 35  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 25  1  0  0  0
 16 17  2  0  0  0
 17 23  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 20 21  2  0  0  0
 20 47  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 22 23  2  0  0  0
 22 49  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 25 50  1  0  0  0
 26 27  3  0  0  0
 27 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2207632

>  <PubChem CID>
71461481

>  <Formula>
C24H24N2O

>  <Molecular Weight>
356.469000

>  <IUPAC Name>
1-[(3-ethynylazulen-1-yl)methyl]-4-(2-methoxyphenyl)piperazine

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC1=CC=CC=C1N2CCN(CC2)CC3=C4C=CC=CC=C4C(=C3)C#C

>  <Isomeric SMILES>
COC1=CC=CC=C1N2CCN(CC2)CC3=C4C=CC=CC=C4C(=C3)C#C

>  <InChI Std. ID>
InChI=1S/C24H24N2O/c1-3-19-17-20(22-10-6-4-5-9-21(19)22)18-25-13-15-26(16-14-25)23-11-7-8-12-24(23)27-2/h1,4-12,17H,13-16,18H2,2H3

>  <InChI Key>
HNCOLMVXXZHGHT-UHFFFAOYSA-N

