
 CHEMBL505595

 93 97  0  0  0  0  0  0  0  0999 V2000
    6.0787    0.7874    4.2379 C   0  0  0  0  0
    6.3739    0.9914    2.7603 C   0  0  0  0  0
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    7.3256    5.1980   -1.0426 C   0  0  0  0  0
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    6.1488    6.3877    0.8157 C   0  0  0  0  0
    5.2037    6.4079    1.6083 O   0  0  0  0  0
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    6.8793    0.5205   -1.4309 H   0  0  0  0  0
    8.3691    1.3501   -1.6520 H   0  0  0  0  0
    3.1714    1.5884   -4.5322 H   0  0  0  0  0
    2.8355   -0.1073   -4.7140 H   0  0  0  0  0
    2.9752    0.9616   -6.8925 H   0  0  0  0  0
    4.6276    1.4993   -6.6081 H   0  0  0  0  0
    5.8704   -2.0575   -6.4530 H   0  0  0  0  0
    6.4470   -0.3828   -6.3391 H   0  0  0  0  0
    4.5896   -1.8575   -4.4423 H   0  0  0  0  0
    6.2527   -1.4613   -4.1086 H   0  0  0  0  0
    7.4676   -3.5881  -10.0170 H   0  0  0  0  0
    1.8156   -2.4373   -9.5591 H   0  0  0  0  0
    1.9963   -3.1004   -7.9027 H   0  0  0  0  0
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    5.0615    8.5944   -0.1619 H   0  0  0  0  0
    6.4930    9.6161   -0.2602 H   0  0  0  0  0
    5.1370   10.5119    1.4800 H   0  0  0  0  0
    4.9371    8.9578    2.2872 H   0  0  0  0  0
    8.2891    8.8895    3.4814 H   0  0  0  0  0
    6.7650    8.0030    3.4090 H   0  0  0  0  0
    8.7976    8.4805    1.1660 H   0  0  0  0  0
    8.4298    6.9263    1.9158 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL505595

>  <PubChem CID>
25230770

>  <Formula>
C34H51N5O3

>  <Molecular Weight>
577.814000

>  <IUPAC Name>
5-[4-[5-butyl-3-(oxane-4-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidine-1-carbonyl]-4,6-dimethylpyridine-2-carbonitrile

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCC1CN(CCC12CCN(CC2)C3(CCN(CC3)C(=O)C4=C(C=C(N=C4C)C#N)C)C)C(=O)C5CCOCC5

>  <Isomeric SMILES>
CCCCC1CN(CCC12CCN(CC2)C3(CCN(CC3)C(=O)C4=C(C=C(N=C4C)C#N)C)C)C(=O)C5CCOCC5

>  <InChI Std. ID>
InChI=1S/C34H51N5O3/c1-5-6-7-28-24-38(31(40)27-8-20-42-21-9-27)17-12-34(28)13-18-39(19-14-34)33(4)10-15-37(16-11-33)32(41)30-25(2)22-29(23-35)36-26(30)3/h22,27-28H,5-21,24H2,1-4H3

>  <InChI Key>
ANPTZVJWLKOADS-UHFFFAOYSA-N

