
 CHEMBL545264

 51 53  0  0  0  0  0  0  0  0999 V2000
    0.8055   -0.1995   -0.1586 C   0  0  0  0  0
    2.2946   -0.0194   -0.0750 C   0  0  0  0  0
    2.8999    1.2410    0.0058 C   0  0  0  0  0
    4.2979    1.3823    0.1005 C   0  0  0  0  0
    5.1008    0.2304    0.1071 C   0  0  0  0  0
    4.4956   -1.0331    0.0082 C   0  0  0  0  0
    3.1100   -1.1563   -0.0784 C   0  0  0  0  0
    6.6089    0.3263    0.2612 C   0  0  0  0  0
    7.0947    1.6005   -0.1956 O   0  0  0  0  0
    6.4678    2.7418    0.4011 C   0  0  0  0  0
    4.9552    2.7363    0.1104 C   0  0  0  0  0
    7.1394    4.0122   -0.2080 C   0  0  0  0  0
    6.5102    5.3407    0.2546 C   0  0  0  0  0
    6.8801    5.7059    1.6894 C   0  0  0  0  0
    8.3931    5.7634    1.8674 C   0  0  0  0  0
    9.0493    4.4545    1.4456 C   0  0  0  0  0
    8.6643    4.0581    0.0215 C   0  0  0  0  0
    7.0355   -0.0350    1.7217 C   0  0  0  0  0
    8.4411   -0.4723    1.9109 N   0  0  0  0  0
    9.3967    0.5742    1.5557 C   0  0  0  0  0
    8.6480   -0.8776    3.3048 C   0  0  0  0  0
    2.0724    2.3326   -0.0176 O   0  0  0  0  0
    0.2674    0.7487   -0.2482 H   0  0  0  0  0
    0.4406   -0.7071    0.7403 H   0  0  0  0  0
    0.5488   -0.8012   -1.0370 H   0  0  0  0  0
    5.1065   -1.9350    0.0031 H   0  0  0  0  0
    2.6660   -2.1466   -0.1501 H   0  0  0  0  0
    7.0537   -0.4113   -0.4198 H   0  0  0  0  0
    6.6401    2.7191    1.4818 H   0  0  0  0  0
    4.7782    3.1707   -0.8821 H   0  0  0  0  0
    4.4607    3.3739    0.8531 H   0  0  0  0  0
    7.0016    3.9435   -1.2970 H   0  0  0  0  0
    5.4213    5.3293    0.1460 H   0  0  0  0  0
    6.8644    6.1409   -0.4093 H   0  0  0  0  0
    6.4462    6.6798    1.9430 H   0  0  0  0  0
    6.4513    4.9758    2.3857 H   0  0  0  0  0
    8.8014    6.5870    1.2683 H   0  0  0  0  0
    8.6363    5.9794    2.9137 H   0  0  0  0  0
   10.1388    4.5512    1.5152 H   0  0  0  0  0
    8.7547    3.6680    2.1470 H   0  0  0  0  0
    9.0943    4.7962   -0.6690 H   0  0  0  0  0
    9.1299    3.1017   -0.2367 H   0  0  0  0  0
    6.4089   -0.8747    2.0512 H   0  0  0  0  0
    6.8119    0.7966    2.4001 H   0  0  0  0  0
    9.3708    0.7864    0.4839 H   0  0  0  0  0
   10.4225    0.2526    1.7702 H   0  0  0  0  0
    9.2125    1.4965    2.1130 H   0  0  0  0  0
    7.9910   -1.7153    3.5639 H   0  0  0  0  0
    8.4559   -0.0574    4.0065 H   0  0  0  0  0
    9.6748   -1.2283    3.4585 H   0  0  0  0  0
    2.5896    3.1309   -0.1974 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 22  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 26  1  0  0  0
  7 27  1  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  8 28  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 10 29  1  0  0  0
 11 30  1  0  0  0
 11 31  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 13 14  1  0  0  0
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 13 34  1  0  0  0
 14 15  1  0  0  0
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 14 36  1  0  0  0
 15 16  1  0  0  0
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 17 41  1  0  0  0
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 18 19  1  0  0  0
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 18 44  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
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 21 49  1  0  0  0
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 22 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL545264

>  <PubChem CID>
15711851

>  <Formula>
C19H29NO2

>  <Molecular Weight>
303.446000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C19H29NO2/c1-13-9-10-15-16(19(13)21)11-17(14-7-5-4-6-8-14)22-18(15)12-20(2)3/h9-10,14,17-18,21H,4-8,11-12H2,1-3H3/t17-,18-/m0/s1

>  <InChI Key>
XJAIZZAVIKJXAV-ROUUACIJSA-N

