
 CHEMBL2017979

 76 80  0  0  0  0  0  0  0  0999 V2000
    2.9502    2.7489   -3.4250 C   0  0  0  0  0
    2.5289    3.2315   -2.1545 O   0  0  0  0  0
    3.3158    2.8955   -1.0857 C   0  0  0  0  0
    2.6734    2.7823    0.1586 C   0  0  0  0  0
    3.4371    2.3988    1.2723 C   0  0  0  0  0
    4.8155    2.1974    1.1752 C   0  0  0  0  0
    5.4555    2.3709   -0.0449 C   0  0  0  0  0
    4.6986    2.6906   -1.1757 C   0  0  0  0  0
    6.7878    2.1786   -0.2738 O   0  0  0  0  0
    7.7185    2.4909    0.7743 C   0  0  0  0  0
    8.8575    1.4753    0.6838 C   0  0  0  0  0
    9.6708    1.6514   -0.5942 C   0  0  0  0  0
   10.1578    3.0449   -0.7432 N   0  0  0  0  0
    9.0594    4.0426   -0.6988 C   0  0  0  0  0
    8.2526    3.9135    0.5864 C   0  0  0  0  0
   11.6292    3.4680   -0.0171 S   0  0  0  0  0
   11.8448    4.8852   -0.2144 O   0  0  0  0  0
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    1.1828    3.0066    0.3121 C   0  0  0  0  0
    0.7500    4.4655    0.4346 C   0  0  0  0  0
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    0.7405    5.0783    1.6953 N   0  0  0  0  0
    1.3340    4.4915    2.8941 C   0  0  0  0  0
    0.8628    4.9989    4.2616 C   0  0  0  0  0
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   -3.5253    4.4536    3.3748 C   0  0  0  0  0
   -4.2981    4.8120    4.6157 C   0  0  0  0  0
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   -2.2347    7.8969    5.3700 C   0  0  0  0  0
   -2.5682    6.6233    4.8818 C   0  0  0  0  0
    3.0671    1.6583   -3.4146 H   0  0  0  0  0
    3.8692    3.2383   -3.7605 H   0  0  0  0  0
    2.1695    2.9936   -4.1521 H   0  0  0  0  0
    2.9617    2.2305    2.2349 H   0  0  0  0  0
    5.3436    1.8755    2.0652 H   0  0  0  0  0
    5.2206    2.7938   -2.1212 H   0  0  0  0  0
    7.2782    2.4059    1.7709 H   0  0  0  0  0
    8.4495    0.4577    0.7012 H   0  0  0  0  0
    9.5026    1.5773    1.5629 H   0  0  0  0  0
   10.5056    0.9457   -0.6021 H   0  0  0  0  0
    9.0636    1.4061   -1.4741 H   0  0  0  0  0
    9.4488    5.0605   -0.7998 H   0  0  0  0  0
    8.4181    3.8860   -1.5745 H   0  0  0  0  0
    8.8795    4.1830    1.4452 H   0  0  0  0  0
    7.4196    4.6250    0.5522 H   0  0  0  0  0
   12.6385    1.5312   -0.9731 H   0  0  0  0  0
   13.8022    2.8501   -0.6913 H   0  0  0  0  0
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    0.7796    2.4182    1.1424 H   0  0  0  0  0
    0.6653    2.5884   -0.5626 H   0  0  0  0  0
    2.4139    4.6621    2.8096 H   0  0  0  0  0
    1.1925    3.4100    2.8834 H   0  0  0  0  0
    0.5285    4.1664    4.8928 H   0  0  0  0  0
    1.7608    5.3781    4.7723 H   0  0  0  0  0
    0.0040    6.6435    5.1949 H   0  0  0  0  0
   -0.4612    7.9628    3.0848 H   0  0  0  0  0
    1.2110    7.4716    3.2859 H   0  0  0  0  0
   -0.8724    6.3330    1.4038 H   0  0  0  0  0
    0.6876    7.0465    1.0183 H   0  0  0  0  0
   -3.7626    3.4270    3.0741 H   0  0  0  0  0
   -3.7698    5.1133    2.5336 H   0  0  0  0  0
   -4.0907    4.1037    5.4268 H   0  0  0  0  0
   -5.3710    4.7708    4.3957 H   0  0  0  0  0
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   -2.8997    9.6904    6.3701 H   0  0  0  0  0
   -1.2373    8.3116    5.2733 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2017979

>  <PubChem CID>
57520031

>  <Formula>
C29H37N3O6S

>  <Molecular Weight>
555.690000

>  <IUPAC Name>
1-[1-[2-[2-methoxy-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]acetyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=C(C=CC(=C1)OC2CCN(CC2)S(=O)(=O)C)CC(=O)N3CCC(CC3)N4C(=O)CCC5=CC=CC=C54

>  <Isomeric SMILES>
COC1=C(C=CC(=C1)OC2CCN(CC2)S(=O)(=O)C)CC(=O)N3CCC(CC3)N4C(=O)CCC5=CC=CC=C54

>  <InChI Std. ID>
InChI=1S/C29H37N3O6S/c1-37-27-20-25(38-24-13-17-31(18-14-24)39(2,35)36)9-7-22(27)19-29(34)30-15-11-23(12-16-30)32-26-6-4-3-5-21(26)8-10-28(32)33/h3-7,9,20,23-24H,8,10-19H2,1-2H3

>  <InChI Key>
FAVRBEXAAWYPRQ-UHFFFAOYSA-N

