
 az599

 68 72  0  0  0  0  0  0  0  0999 V2000
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    2.4322   -0.0055    0.0983 C   0  0  0  0  0
    2.9421    1.6981    0.1269 S   0  0  0  0  0
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    2.6166    2.2550    1.4284 O   0  0  0  0  0
    4.6553    1.7274    0.0278 N   0  0  0  0  0
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    6.7284    1.7784   -0.7889 C   0  0  0  0  0
    7.8519    1.9262   -1.7665 C   0  0  0  0  0
    7.3802    1.7879   -3.1687 N   0  0  0  0  0
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    4.9355    1.9783   -2.5387 C   0  0  0  0  0
    8.4874    2.0930   -4.1138 C   0  0  0  0  0
    8.2602    1.5256   -5.5303 C   0  0  0  0  0
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    8.3286    3.7552   -6.5051 O   0  0  0  0  0
    8.2421    4.3869   -5.2312 C   0  0  0  0  0
    8.9676    3.5573   -4.1854 C   0  0  0  0  0
    6.8084    1.6335    0.6224 C   0  0  0  0  0
    5.4994    1.5070    1.1108 C   0  0  0  0  0
    5.2641    1.2618    2.4760 C   0  0  0  0  0
    6.3661    1.1778    3.3387 C   0  0  0  0  0
    7.6752    1.3410    2.8766 C   0  0  0  0  0
    7.8954    1.6071    1.5220 C   0  0  0  0  0
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    8.5148    1.8464    4.9766 O   0  0  0  0  0
   10.0526    0.8664    3.5689 N   0  0  0  0  0
   11.0943    1.0021    4.5869 C   0  0  0  0  0
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   11.7325   -1.4336    4.2128 C   0  0  0  0  0
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   10.3770   -0.0895    2.5086 C   0  0  0  0  0
   13.1475   -1.2491    3.6587 C   0  0  0  0  0
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    0.5137    0.3456    1.0472 H   0  0  0  0  0
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    8.6011    1.1503   -1.5636 H   0  0  0  0  0
    6.2456    3.5771   -3.1866 H   0  0  0  0  0
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    6.5786    2.6725   -6.3443 H   0  0  0  0  0
    8.7224    5.3677   -5.3136 H   0  0  0  0  0
    7.1935    4.5669   -4.9741 H   0  0  0  0  0
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    8.8960    1.8092    1.1531 H   0  0  0  0  0
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M  END

>  <Chemical Name>
az599

>  <PubChem CID>
24894028

>  <Formula>
C25H35N3O4S

>  <Molecular Weight>
473.632000

>  <IUPAC Name>
[5-ethylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCS(=O)(=O)N1C2=C(CN(CC2)C3CCOCC3)C4=C1C=CC(=C4)C(=O)N5CCC(CC5)C

>  <Isomeric SMILES>
CCS(=O)(=O)N1C2=C(CN(CC2)C3CCOCC3)C4=C1C=CC(=C4)C(=O)N5CCC(CC5)C

>  <InChI Std. ID>
InChI=1S/C25H35N3O4S/c1-3-33(30,31)28-23-5-4-19(25(29)26-11-6-18(2)7-12-26)16-21(23)22-17-27(13-8-24(22)28)20-9-14-32-15-10-20/h4-5,16,18,20H,3,6-15,17H2,1-2H3

>  <InChI Key>
UCMNIYFDRVBMFV-UHFFFAOYSA-N

