
 CHEMBL170205

 59 62  0  0  0  0  0  0  0  0999 V2000
    0.8386   -0.0289   -1.1088 C   0  0  0  0  0
    1.6997    1.0155   -0.4141 C   0  0  0  0  0
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    3.4332   -0.7960    5.5624 C   0  0  0  0  0
    3.4152    0.2893    6.6388 C   0  0  0  0  0
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    2.7949    2.9004   -1.1212 C   0  0  0  0  0
    2.9507    4.0463   -1.5120 O   0  0  0  0  0
    1.6003    2.2465   -1.1399 O   0  0  0  0  0
   -0.2105    0.2868   -1.1101 H   0  0  0  0  0
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    1.2953    1.2079    0.5801 H   0  0  0  0  0
    3.3831    0.1504   -1.3653 H   0  0  0  0  0
    4.6670    1.9337   -1.3201 H   0  0  0  0  0
    5.0002    3.5181    0.5060 H   0  0  0  0  0
    3.6421    2.8851    1.3874 H   0  0  0  0  0
    5.0907    1.6644    2.5271 H   0  0  0  0  0
    6.9807    3.0129    1.8048 H   0  0  0  0  0
    7.2335    1.9573    0.4136 H   0  0  0  0  0
    7.3850    1.1952    3.3766 H   0  0  0  0  0
    8.7343    1.2898    2.2506 H   0  0  0  0  0
    7.9722   -1.0659    2.6983 H   0  0  0  0  0
    7.9202   -0.6302    0.9934 H   0  0  0  0  0
    5.5590   -0.7797    2.9218 H   0  0  0  0  0
    5.8839   -1.8431    1.5533 H   0  0  0  0  0
    5.7256    0.0742    0.0083 H   0  0  0  0  0
    3.8204   -1.2489    0.1968 H   0  0  0  0  0
    3.2991   -1.4451    2.4371 H   0  0  0  0  0
    1.8849   -0.9520    1.5589 H   0  0  0  0  0
    2.1726    1.3985    2.4661 H   0  0  0  0  0
    3.5380    0.8491    3.3980 H   0  0  0  0  0
    0.6997   -0.1940    3.6239 H   0  0  0  0  0
    1.4464    0.9860    4.6872 H   0  0  0  0  0
    4.2064   -0.5738    4.8221 H   0  0  0  0  0
    3.7580   -1.7411    6.0187 H   0  0  0  0  0
    4.4056    0.3628    7.1028 H   0  0  0  0  0
    3.2072    1.2677    6.1899 H   0  0  0  0  0
    2.7120   -0.8856    8.2966 H   0  0  0  0  0
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    0.5603    0.5823    6.7136 H   0  0  0  0  0
    1.4079   -2.3409    6.3848 H   0  0  0  0  0
    0.1473   -1.5253    5.4944 H   0  0  0  0  0
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  7  8  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL170205

>  <PubChem CID>
44382858

>  <Formula>
C21H35NO2

>  <Molecular Weight>
333.516000

>  <IUPAC Name>
(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-4-(3-piperidin-1-ylpropyl)-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1C2C(CC3CCCCC3C2CCCN4CCCCC4)C(=O)O1

>  <Isomeric SMILES>
C[C@H]1[C@H]2[C@H](C[C@H]3CCCC[C@@H]3[C@H]2CCCN4CCCCC4)C(=O)O1

>  <InChI Std. ID>
InChI=1S/C21H35NO2/c1-15-20-18(10-7-13-22-11-5-2-6-12-22)17-9-4-3-8-16(17)14-19(20)21(23)24-15/h15-20H,2-14H2,1H3/t15-,16+,17-,18+,19-,20+/m0/s1

>  <InChI Key>
ANBSDISLLOPZAN-HMGBVJPOSA-N

