
 CHEMBL1777880

 66 69  0  0  0  0  0  0  0  0999 V2000
    0.4914    0.8651   -1.0190 C   0  0  0  0  0
    1.2062    1.4402    0.5069 S   0  0  0  0  0
    0.3956    2.5225    1.0131 O   0  0  0  0  0
    1.4934    0.2692    1.3037 O   0  0  0  0  0
    2.6857    2.0848   -0.0562 N   0  0  0  0  0
    2.6018    3.4633   -0.6456 C   0  0  0  0  0
    2.5806    4.5558    0.4335 C   0  0  0  0  0
    3.4837    4.3317    1.5443 N   0  0  0  0  0
    3.7870    3.0638    1.9846 C   0  0  0  0  0
    4.0946    2.8742    3.1578 O   0  0  0  0  0
    3.8402    1.9632    0.9236 C   0  0  0  0  0
    5.1619    2.0171    0.1519 C   0  0  0  0  0
    6.3514    1.7644    1.0478 C   0  0  0  0  0
    7.0041    2.6863    1.5254 O   0  0  0  0  0
    6.6387    0.4412    1.2586 N   0  0  0  0  0
    7.7349    0.0108    2.1193 C   0  0  0  0  0
    9.0872    0.0764    1.3924 C   0  0  0  0  0
    9.2351   -1.0629    0.3887 C   0  0  0  0  0
    9.1701   -2.4180    1.0904 C   0  0  0  0  0
    8.0475   -2.5245    2.0925 C   0  0  0  0  0
    7.4185   -1.3832    2.6211 C   0  0  0  0  0
    6.4072   -1.5375    3.5818 C   0  0  0  0  0
    6.0070   -2.8059    3.9957 C   0  0  0  0  0
    6.6057   -3.9525    3.4594 C   0  0  0  0  0
    7.6557   -3.7964    2.5421 C   0  0  0  0  0
    6.1356   -5.3177    3.9231 C   0  0  0  0  0
    6.1398   -6.3767    2.8947 N   0  0  0  0  0
    5.7691   -7.6777    3.4791 C   0  0  0  0  0
    4.2809   -7.8114    3.8243 C   0  0  0  0  0
    3.3953   -7.4761    2.6288 C   0  0  0  0  0
    3.7889   -6.1392    2.0125 C   0  0  0  0  0
    5.2898   -6.0854    1.7289 C   0  0  0  0  0
    1.1558    0.1178   -1.4578 H   0  0  0  0  0
    0.3429    1.7063   -1.6965 H   0  0  0  0  0
   -0.4729    0.4079   -0.7848 H   0  0  0  0  0
    1.7251    3.5540   -1.2956 H   0  0  0  0  0
    3.4652    3.6049   -1.3048 H   0  0  0  0  0
    2.8400    5.5236   -0.0088 H   0  0  0  0  0
    1.5793    4.6624    0.8598 H   0  0  0  0  0
    3.4664    5.0012    2.3057 H   0  0  0  0  0
    3.7810    0.9984    1.4396 H   0  0  0  0  0
    5.3270    2.9907   -0.3231 H   0  0  0  0  0
    5.1601    1.2749   -0.6564 H   0  0  0  0  0
    6.1059   -0.2825    0.7934 H   0  0  0  0  0
    7.7846    0.6983    2.9739 H   0  0  0  0  0
    9.2080    1.0377    0.8800 H   0  0  0  0  0
    9.8989    0.0046    2.1287 H   0  0  0  0  0
   10.1902   -0.9735   -0.1419 H   0  0  0  0  0
    8.4445   -0.9956   -0.3688 H   0  0  0  0  0
   10.1146   -2.5986    1.6188 H   0  0  0  0  0
    9.0645   -3.2000    0.3284 H   0  0  0  0  0
    5.9113   -0.6612    3.9978 H   0  0  0  0  0
    5.2126   -2.8907    4.7340 H   0  0  0  0  0
    8.1513   -4.6836    2.1492 H   0  0  0  0  0
    5.1366   -5.2137    4.3625 H   0  0  0  0  0
    6.8097   -5.6098    4.7393 H   0  0  0  0  0
    6.3735   -7.8797    4.3721 H   0  0  0  0  0
    6.0375   -8.4652    2.7629 H   0  0  0  0  0
    4.0722   -8.8348    4.1564 H   0  0  0  0  0
    4.0259   -7.1544    4.6642 H   0  0  0  0  0
    3.4930   -8.2657    1.8735 H   0  0  0  0  0
    2.3431   -7.4530    2.9330 H   0  0  0  0  0
    3.2358   -5.9912    1.0777 H   0  0  0  0  0
    3.5005   -5.3200    2.6814 H   0  0  0  0  0
    5.5262   -6.8227    0.9494 H   0  0  0  0  0
    5.5408   -5.1189    1.2795 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5 11  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 12 43  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 18 49  1  0  0  0
 19 20  1  0  0  0
 19 50  1  0  0  0
 19 51  1  0  0  0
 20 25  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 52  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 25 54  1  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 26 56  1  0  0  0
 27 32  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 57  1  0  0  0
 28 58  1  0  0  0
 29 30  1  0  0  0
 29 59  1  0  0  0
 29 60  1  0  0  0
 30 31  1  0  0  0
 30 61  1  0  0  0
 30 62  1  0  0  0
 31 32  1  0  0  0
 31 63  1  0  0  0
 31 64  1  0  0  0
 32 65  1  0  0  0
 32 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1777880

>  <PubChem CID>
54583583

>  <Formula>
C23H34N4O4S

>  <Molecular Weight>
462.609000

>  <IUPAC Name>
2-(1-methylsulfonyl-3-oxopiperazin-2-yl)-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide

>  <XlogP>
0.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CS(=O)(=O)N1CCNC(=O)C1CC(=O)NC2CCCC3=C2C=CC(=C3)CN4CCCCC4

>  <Isomeric SMILES>
CS(=O)(=O)N1CCNC(=O)C1CC(=O)N[C@@H]2CCCC3=C2C=CC(=C3)CN4CCCCC4

>  <InChI Std. ID>
InChI=1S/C23H34N4O4S/c1-32(30,31)27-13-10-24-23(29)21(27)15-22(28)25-20-7-5-6-18-14-17(8-9-19(18)20)16-26-11-3-2-4-12-26/h8-9,14,20-21H,2-7,10-13,15-16H2,1H3,(H,24,29)(H,25,28)/t20-,21?/m1/s1

>  <InChI Key>
BVXUWROVWQGLOC-VQCQRNETSA-N

