
 CHEMBL542436

 45 47  0  0  0  0  0  0  0  0999 V2000
    0.8790    0.0344   -0.0519 C   0  0  0  0  0
    2.3794    0.0841    0.0191 C   0  0  0  0  0
    3.0963    1.2856   -0.0586 C   0  0  0  0  0
    4.5020    1.3066    0.0086 C   0  0  0  0  0
    5.2004    0.0877    0.1029 C   0  0  0  0  0
    4.4826   -1.1178    0.1458 C   0  0  0  0  0
    3.0893   -1.1183    0.1101 C   0  0  0  0  0
    6.7180    0.0577    0.1639 C   0  0  0  0  0
    7.2991    1.2966   -0.2717 O   0  0  0  0  0
    6.7446    2.4479    0.3773 C   0  0  0  0  0
    5.2838    2.5968   -0.0747 C   0  0  0  0  0
    7.6178    3.6687   -0.0244 C   0  0  0  0  0
    7.0907    5.0185    0.4949 C   0  0  0  0  0
    7.2569    5.1758    2.0041 C   0  0  0  0  0
    8.7101    4.9840    2.4255 C   0  0  0  0  0
    9.2804    3.6598    1.9240 C   0  0  0  0  0
    9.0872    3.4937    0.4171 C   0  0  0  0  0
    7.2332   -0.3784    1.5679 C   0  0  0  0  0
    8.6963   -0.4316    1.6800 N   0  0  0  0  0
    2.3739    2.4378   -0.2094 O   0  0  0  0  0
    0.4195    1.0155    0.0979 H   0  0  0  0  0
    0.4870   -0.6242    0.7305 H   0  0  0  0  0
    0.5651   -0.3468   -1.0285 H   0  0  0  0  0
    5.0060   -2.0698    0.2035 H   0  0  0  0  0
    2.5556   -2.0657    0.1438 H   0  0  0  0  0
    7.0614   -0.6852   -0.5678 H   0  0  0  0  0
    6.7823    2.3108    1.4629 H   0  0  0  0  0
    5.2520    2.9288   -1.1199 H   0  0  0  0  0
    4.7962    3.3539    0.5492 H   0  0  0  0  0
    7.6263    3.7117   -1.1230 H   0  0  0  0  0
    6.0428    5.1705    0.2173 H   0  0  0  0  0
    7.6479    5.8243   -0.0026 H   0  0  0  0  0
    6.9200    6.1738    2.3062 H   0  0  0  0  0
    6.6204    4.4550    2.5293 H   0  0  0  0  0
    9.3142    5.8099    2.0284 H   0  0  0  0  0
    8.7891    5.0311    3.5176 H   0  0  0  0  0
   10.3494    3.6109    2.1622 H   0  0  0  0  0
    8.8032    2.8299    2.4577 H   0  0  0  0  0
    9.6982    4.2470   -0.0974 H   0  0  0  0  0
    9.4777    2.5201    0.1026 H   0  0  0  0  0
    6.8367   -1.3719    1.8080 H   0  0  0  0  0
    6.8632    0.3013    2.3426 H   0  0  0  0  0
    9.0847   -0.9529    0.8956 H   0  0  0  0  0
    8.9580   -0.9270    2.5301 H   0  0  0  0  0
    2.9523    3.1344   -0.5541 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 20  1  0  0  0
  4 11  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 24  1  0  0  0
  7 25  1  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  8 26  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 10 27  1  0  0  0
 11 28  1  0  0  0
 11 29  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
 13 14  1  0  0  0
 13 31  1  0  0  0
 13 32  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 15 36  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 18 42  1  0  0  0
 19 43  1  0  0  0
 19 44  1  0  0  0
 20 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL542436

>  <PubChem CID>
15711850

>  <Formula>
C17H25NO2

>  <Molecular Weight>
275.392000

>  <IUPAC Name>
(1R,3S)-1-(aminomethyl)-3-cyclohexyl-6-methyl-3,4-dihydro-1H-isochromen-5-ol

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C(C2=C(C=C1)C(OC(C2)C3CCCCC3)CN)O

>  <Isomeric SMILES>
CC1=C(C2=C(C=C1)[C@@H](O[C@@H](C2)C3CCCCC3)CN)O

>  <InChI Std. ID>
InChI=1S/C17H25NO2/c1-11-7-8-13-14(17(11)19)9-15(20-16(13)10-18)12-5-3-2-4-6-12/h7-8,12,15-16,19H,2-6,9-10,18H2,1H3/t15-,16-/m0/s1

>  <InChI Key>
HSJYTPFWWPUYDT-HOTGVXAUSA-N

