
 CHEMBL596179

 41 43  0  0  0  0  0  0  0  0999 V2000
    2.9896    3.2103   -1.4318 C   0  0  0  0  0
    4.2073    2.7487   -0.7605 N   0  0  0  0  0
    4.1835    1.2858   -0.5862 C   0  0  0  0  0
    4.5054    0.7657    0.8274 C   0  0  0  0  0
    5.3255    1.6296    1.7878 C   0  0  0  0  0
    6.6893    2.0896    1.3241 C   0  0  0  0  0
    7.0180    3.4525    1.1720 C   0  0  0  0  0
    5.9742    4.5634    1.1183 C   0  0  0  0  0
    6.0199    5.2790   -0.2308 C   0  0  0  0  0
    6.4555    6.6161   -0.2453 C   0  0  0  0  0
    6.7989    7.2458   -1.4380 C   0  0  0  0  0
    6.6900    6.5503   -2.6369 C   0  0  0  0  0
    6.1915    5.2484   -2.6463 C   0  0  0  0  0
    5.8168    4.5941   -1.4565 C   0  0  0  0  0
    5.3977    3.1362   -1.5671 C   0  0  0  0  0
    8.3544    3.8112    0.8698 C   0  0  0  0  0
    9.3094    2.8421    0.5757 C   0  0  0  0  0
    8.9446    1.5090    0.6134 C   0  0  0  0  0
    7.6684    1.1182    1.0270 C   0  0  0  0  0
    9.8686    0.5904    0.2127 O   0  0  0  0  0
    2.1068    2.9854   -0.8202 H   0  0  0  0  0
    2.8530    2.7371   -2.4118 H   0  0  0  0  0
    2.9985    4.2966   -1.5734 H   0  0  0  0  0
    3.1880    0.8852   -0.8337 H   0  0  0  0  0
    4.8487    0.7884   -1.3069 H   0  0  0  0  0
    4.9945   -0.2111    0.7191 H   0  0  0  0  0
    3.5520    0.5582    1.3331 H   0  0  0  0  0
    5.4940    1.0425    2.7014 H   0  0  0  0  0
    4.7089    2.4618    2.1354 H   0  0  0  0  0
    6.1908    5.2640    1.9359 H   0  0  0  0  0
    4.9495    4.2339    1.2906 H   0  0  0  0  0
    6.6014    7.1576    0.6887 H   0  0  0  0  0
    7.1893    8.2571   -1.4309 H   0  0  0  0  0
    7.0203    7.0117   -3.5696 H   0  0  0  0  0
    6.1365    4.7189   -3.5967 H   0  0  0  0  0
    5.2073    2.8787   -2.6154 H   0  0  0  0  0
    6.2709    2.5384   -1.2897 H   0  0  0  0  0
    8.6314    4.8604    0.7679 H   0  0  0  0  0
   10.3041    3.1359    0.2666 H   0  0  0  0  0
    7.4204    0.0686    1.0990 H   0  0  0  0  0
    9.4125   -0.2516    0.0619 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 15  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6  7  2  0  0  0
  6 19  1  0  0  0
  7 16  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  8 31  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 11 12  2  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 13 14  2  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 16 17  2  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 19 40  1  0  0  0
 20 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL596179

>  <PubChem CID>
46227325

>  <Formula>
C18H21NO

>  <Molecular Weight>
267.372000

>  <IUPAC Name>


>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CN1CCCC2=C(CC3=CC=CC=C3C1)C=CC(=C2)O

>  <Isomeric SMILES>
CN1CCCC2=C(CC3=CC=CC=C3C1)C=CC(=C2)O

>  <InChI Std. ID>
InChI=1S/C18H21NO/c1-19-10-4-7-15-12-18(20)9-8-16(15)11-14-5-2-3-6-17(14)13-19/h2-3,5-6,8-9,12,20H,4,7,10-11,13H2,1H3

>  <InChI Key>
CYPJQZCDRFFIJS-UHFFFAOYSA-N

