
 CHEMBL210874

 64 67  0  0  0  0  0  0  0  0999 V2000
    2.6620   -2.6191    2.0430 C   0  0  0  0  0
    3.9588   -1.8501    2.0781 C   0  0  0  0  0
    4.6313   -1.8023    3.1015 O   0  0  0  0  0
    4.2332   -1.2415    0.8655 N   0  0  0  0  0
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    6.3559   -0.1137    1.4453 C   0  0  0  0  0
    7.4013    0.7234    1.0580 C   0  0  0  0  0
    7.4389    1.2582   -0.2316 C   0  0  0  0  0
    6.4425    0.9589   -1.1677 C   0  0  0  0  0
    5.3990    0.1091   -0.7527 C   0  0  0  0  0
    6.4280    1.4711   -2.4782 N   0  0  0  0  0
    6.7026    0.4370   -3.5035 C   0  0  0  0  0
    6.5123    1.0106   -4.9302 C   0  0  0  0  0
    7.2626    2.2553   -5.2278 N   0  0  0  0  0
    6.9192    3.2397   -4.1666 C   0  0  0  0  0
    7.1431    2.7422   -2.7164 C   0  0  0  0  0
    8.7195    2.0616   -5.3098 C   0  0  0  0  0
    9.1990    1.1554   -6.4714 C   0  0  0  0  0
    8.7297    1.6282   -7.8569 C   0  0  0  0  0
    9.4533    2.8870   -8.3302 C   0  0  0  0  0
   10.9349    2.7128   -8.3032 N   0  0  0  0  0
   11.4246    2.2971   -6.9678 C   0  0  0  0  0
   10.7331    1.0355   -6.4649 C   0  0  0  0  0
   11.5959    1.9671   -9.6889 S   0  0  0  0  0
   11.3348    0.5470   -9.6090 O   0  0  0  0  0
   11.1838    2.7317  -10.8490 O   0  0  0  0  0
   13.3505    2.2038   -9.4966 C   0  0  0  0  0
   13.9351    3.4122   -9.8905 C   0  0  0  0  0
   15.3146    3.5797   -9.7541 C   0  0  0  0  0
   16.0879    2.5443   -9.2340 C   0  0  0  0  0
   15.5125    1.3350   -8.8560 C   0  0  0  0  0
   14.1369    1.1552   -8.9979 C   0  0  0  0  0
   17.4095    2.7129   -9.0984 F   0  0  0  0  0
    2.6536   -3.3089    1.1946 H   0  0  0  0  0
    1.8230   -1.9222    1.9660 H   0  0  0  0  0
    2.5566   -3.2014    2.9632 H   0  0  0  0  0
    3.5566   -1.3761    0.1250 H   0  0  0  0  0
    6.3642   -0.4996    2.4593 H   0  0  0  0  0
    8.1892    0.9618    1.7680 H   0  0  0  0  0
    8.2779    1.8975   -0.4841 H   0  0  0  0  0
    4.6030   -0.1068   -1.4611 H   0  0  0  0  0
    6.0185   -0.4131   -3.3933 H   0  0  0  0  0
    7.7247    0.0549   -3.3871 H   0  0  0  0  0
    6.7329    0.2356   -5.6713 H   0  0  0  0  0
    5.4450    1.2329   -5.0678 H   0  0  0  0  0
    7.4789    4.1699   -4.3244 H   0  0  0  0  0
    5.8613    3.5089   -4.2859 H   0  0  0  0  0
    8.2191    2.6249   -2.5439 H   0  0  0  0  0
    6.7715    3.5107   -2.0275 H   0  0  0  0  0
    9.1172    1.6560   -4.3720 H   0  0  0  0  0
    9.1787    3.0499   -5.4283 H   0  0  0  0  0
    8.8036    0.1464   -6.3020 H   0  0  0  0  0
    7.6480    1.8017   -7.8632 H   0  0  0  0  0
    8.9054    0.8187   -8.5762 H   0  0  0  0  0
    9.1181    3.1530   -9.3386 H   0  0  0  0  0
    9.1954    3.7433   -7.6966 H   0  0  0  0  0
   12.5073    2.1535   -6.9703 H   0  0  0  0  0
   11.2564    3.1301   -6.2748 H   0  0  0  0  0
   11.0237    0.1832   -7.0898 H   0  0  0  0  0
   11.0894    0.8033   -5.4541 H   0  0  0  0  0
   13.3272    4.2142  -10.3038 H   0  0  0  0  0
   15.7938    4.5067  -10.0539 H   0  0  0  0  0
   16.1390    0.5413   -8.4605 H   0  0  0  0  0
   13.6856    0.2067   -8.7141 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 41  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
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 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  1  0  0  0
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 24 27  1  0  0  0
 24 26  2  0  0  0
 24 25  2  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 61  1  0  0  0
 29 30  2  0  0  0
 29 62  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 63  1  0  0  0
 32 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL210874

>  <PubChem CID>
10005122

>  <Formula>
C24H31FN4O3S

>  <Molecular Weight>
474.595000

>  <IUPAC Name>
N-[3-[4-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]piperazin-1-yl]phenyl]acetamide

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(=O)NC1=CC=CC(=C1)N2CCN(CC2)CC3CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)F

>  <Isomeric SMILES>
CC(=O)NC1=CC=CC(=C1)N2CCN(CC2)CC3CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C24H31FN4O3S/c1-19(30)26-22-3-2-4-23(17-22)28-15-13-27(14-16-28)18-20-9-11-29(12-10-20)33(31,32)24-7-5-21(25)6-8-24/h2-8,17,20H,9-16,18H2,1H3,(H,26,30)

>  <InChI Key>
MMOSXZZEPZECBR-UHFFFAOYSA-N

