
 SCHEMBL4536467

 52 55  0  0  0  0  0  0  0  0999 V2000
    7.9631    0.9999   -3.2222 C   0  0  0  0  0
    6.8151    0.5375   -2.5193 O   0  0  0  0  0
    5.7781    1.4174   -2.3792 C   0  0  0  0  0
    4.9496    1.2983   -1.2425 C   0  0  0  0  0
    3.8519    2.1921   -1.1302 C   0  0  0  0  0
    3.5870    3.1419   -2.1228 C   0  0  0  0  0
    4.4110    3.2337   -3.2369 C   0  0  0  0  0
    5.4965    2.3734   -3.3663 C   0  0  0  0  0
    3.0193    2.0273   -0.0477 O   0  0  0  0  0
    2.4779    3.2298    0.4910 C   0  0  0  0  0
    5.1404    0.2621   -0.1226 C   0  0  0  0  0
    4.1431   -0.9136   -0.2524 C   0  0  0  0  0
    4.7797   -2.2795   -0.4696 C   0  0  0  0  0
    6.1053   -2.1761   -1.1876 C   0  0  0  0  0
    7.0626   -1.3141   -0.3946 C   0  0  0  0  0
    8.2474   -1.6291   -0.2830 O   0  0  0  0  0
    6.5211   -0.1659    0.1599 N   0  0  0  0  0
    7.4217    0.7923    0.8095 C   0  0  0  0  0
    6.9807    1.1941    2.2013 C   0  0  0  0  0
    6.3568    2.3963    2.3308 N   0  0  0  0  0
    5.9119    2.7648    3.5437 C   0  0  0  0  0
    5.2618    3.9835    3.6840 C   0  0  0  0  0
    4.7757    4.4190    4.9202 C   0  0  0  0  0
    4.9425    3.6223    6.0477 C   0  0  0  0  0
    5.5912    2.3939    5.9341 C   0  0  0  0  0
    6.0750    1.9577    4.6870 C   0  0  0  0  0
    6.7220    0.7255    4.5320 C   0  0  0  0  0
    7.1745    0.3340    3.2759 C   0  0  0  0  0
    8.7925    0.3270   -2.9840 H   0  0  0  0  0
    8.2515    2.0096   -2.9107 H   0  0  0  0  0
    7.7976    0.9529   -4.3030 H   0  0  0  0  0
    2.7249    3.7979   -2.0630 H   0  0  0  0  0
    4.1962    3.9599   -4.0162 H   0  0  0  0  0
    6.0983    2.4471   -4.2670 H   0  0  0  0  0
    1.6332    3.5779   -0.1117 H   0  0  0  0  0
    3.2395    4.0112    0.5882 H   0  0  0  0  0
    2.0983    3.0051    1.4925 H   0  0  0  0  0
    4.8411    0.7712    0.8013 H   0  0  0  0  0
    3.4149   -0.7241   -1.0503 H   0  0  0  0  0
    3.5470   -0.9729    0.6688 H   0  0  0  0  0
    4.9330   -2.7630    0.5039 H   0  0  0  0  0
    4.0925   -2.9213   -1.0332 H   0  0  0  0  0
    6.5430   -3.1753   -1.2874 H   0  0  0  0  0
    5.9831   -1.7713   -2.1955 H   0  0  0  0  0
    7.4836    1.6822    0.1722 H   0  0  0  0  0
    8.4411    0.3949    0.8732 H   0  0  0  0  0
    5.1320    4.6105    2.8054 H   0  0  0  0  0
    4.2721    5.3791    4.9967 H   0  0  0  0  0
    4.5693    3.9559    7.0125 H   0  0  0  0  0
    5.7170    1.7767    6.8204 H   0  0  0  0  0
    6.8711    0.0650    5.3824 H   0  0  0  0  0
    7.6651   -0.6247    3.1375 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 11  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 17  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 18 46  1  0  0  0
 19 28  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 26  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 23 24  2  0  0  0
 23 48  1  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 25 26  2  0  0  0
 25 50  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 51  1  0  0  0
 28 52  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL4536467

>  <PubChem CID>
69082610

>  <Formula>
C23H24N2O3

>  <Molecular Weight>
376.456000

>  <IUPAC Name>
(6S)-6-(2,6-dimethoxyphenyl)-1-(quinolin-2-ylmethyl)piperidin-2-one

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=C(C(=CC=C1)OC)C2CCCC(=O)N2CC3=NC4=CC=CC=C4C=C3

>  <Isomeric SMILES>
COC1=C(C(=CC=C1)OC)[C@@H]2CCCC(=O)N2CC3=NC4=CC=CC=C4C=C3

>  <InChI Std. ID>
InChI=1S/C23H24N2O3/c1-27-20-10-6-11-21(28-2)23(20)19-9-5-12-22(26)25(19)15-17-14-13-16-7-3-4-8-18(16)24-17/h3-4,6-8,10-11,13-14,19H,5,9,12,15H2,1-2H3/t19-/m0/s1

>  <InChI Key>
ADMREWYBXXZUMI-IBGZPJMESA-N

