
 CHEMBL334092

 60 63  0  0  0  0  0  0  0  0999 V2000
   -1.9314    2.8231   -2.0183 C   0  0  0  0  0
   -1.3417    2.6081   -3.4083 C   0  0  0  0  0
   -0.1816    1.6239   -3.2434 C   0  0  0  0  0
    0.1656    1.6191   -1.7439 C   0  0  0  0  0
   -1.2316    1.8144   -1.1184 C   0  0  0  0  0
    1.0913    2.7861   -1.3610 C   0  0  0  0  0
    2.5447    2.6728   -1.7840 C   0  0  0  0  0
    3.1842    3.6789   -2.0719 O   0  0  0  0  0
    3.1861    1.4154   -1.6083 N   0  0  0  0  0
    2.3740   -0.0257   -1.9160 S   0  0  0  0  0
    2.2795   -0.1832   -3.3501 O   0  0  0  0  0
    2.9723   -1.0564   -1.0938 O   0  0  0  0  0
    0.7572    0.2994   -1.2543 C   0  0  0  0  0
    4.6659    1.3085   -1.7712 C   0  0  0  0  0
    5.3382    1.6107   -0.4334 C   0  0  0  0  0
    6.8633    1.5149   -0.5396 C   0  0  0  0  0
    7.5222    1.8465    0.8053 C   0  0  0  0  0
    8.9903    1.7159    0.7945 N   0  0  0  0  0
    9.6652    2.7029   -0.0804 C   0  0  0  0  0
    9.5227    4.1776    0.3563 C   0  0  0  0  0
    9.8623    4.3697    1.7762 N   0  0  0  0  0
    9.3718    3.3530    2.7189 C   0  0  0  0  0
    9.5381    1.9200    2.1604 C   0  0  0  0  0
    9.6019    5.6847    2.1875 C   0  0  0  0  0
    9.0970    5.9063    3.4152 N   0  0  0  0  0
    8.8037    7.1757    3.7552 C   0  0  0  0  0
    9.0151    8.2492    2.9311 C   0  0  0  0  0
    9.5570    7.9415    1.7117 C   0  0  0  0  0
    9.8453    6.6860    1.3218 N   0  0  0  0  0
   -3.0177    2.6888   -2.0079 H   0  0  0  0  0
   -1.7265    3.8449   -1.6787 H   0  0  0  0  0
   -2.0905    2.2080   -4.1005 H   0  0  0  0  0
   -0.9920    3.5600   -3.8226 H   0  0  0  0  0
   -0.5178    0.6291   -3.5626 H   0  0  0  0  0
    0.6615    1.9043   -3.8827 H   0  0  0  0  0
   -1.1921    2.1565   -0.0788 H   0  0  0  0  0
   -1.7954    0.8724   -1.1320 H   0  0  0  0  0
    0.7118    3.7291   -1.7734 H   0  0  0  0  0
    1.1034    2.9028   -0.2693 H   0  0  0  0  0
    0.1302   -0.5551   -1.5333 H   0  0  0  0  0
    0.8551    0.2964   -0.1623 H   0  0  0  0  0
    5.0059    2.0043   -2.5468 H   0  0  0  0  0
    4.9606    0.3092   -2.1115 H   0  0  0  0  0
    4.9748    0.9098    0.3286 H   0  0  0  0  0
    5.0557    2.6155   -0.0949 H   0  0  0  0  0
    7.2008    2.2103   -1.3155 H   0  0  0  0  0
    7.1500    0.5043   -0.8544 H   0  0  0  0  0
    7.1217    1.1448    1.5489 H   0  0  0  0  0
    7.2014    2.8464    1.1187 H   0  0  0  0  0
    9.3328    2.5927   -1.1181 H   0  0  0  0  0
   10.7348    2.4514   -0.1040 H   0  0  0  0  0
   10.1924    4.7721   -0.2783 H   0  0  0  0  0
    8.4945    4.5096    0.1594 H   0  0  0  0  0
    9.9381    3.4150    3.6572 H   0  0  0  0  0
    8.3129    3.5163    2.9574 H   0  0  0  0  0
   10.6078    1.6702    2.1397 H   0  0  0  0  0
    9.0852    1.2012    2.8545 H   0  0  0  0  0
    8.3746    7.3009    4.7445 H   0  0  0  0  0
    8.7749    9.2611    3.2213 H   0  0  0  0  0
    9.7798    8.7137    0.9819 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  6  1  0  0  0
  4 13  1  0  0  0
  4  5  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
 10 13  1  0  0  0
 10 12  2  0  0  0
 10 11  2  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
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 15 16  1  0  0  0
 15 44  1  0  0  0
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 24 25  2  0  0  0
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 25 26  1  0  0  0
 26 27  2  0  0  0
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 28 29  2  0  0  0
 28 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL334092

>  <PubChem CID>
44345377

>  <Formula>
C20H31N5O3S

>  <Molecular Weight>
421.560000

>  <IUPAC Name>
7,7-dioxo-8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7$l^{6}-thia-8-azaspiro[4.5]decan-9-one

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CCC2(C1)CC(=O)N(S(=O)(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4

>  <Isomeric SMILES>
C1CCC2(C1)CC(=O)N(S(=O)(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4

>  <InChI Std. ID>
InChI=1S/C20H31N5O3S/c26-18-16-20(6-1-2-7-20)17-29(27,28)25(18)11-4-3-10-23-12-14-24(15-13-23)19-21-8-5-9-22-19/h5,8-9H,1-4,6-7,10-17H2

>  <InChI Key>
BKQQMTMLYHASKD-UHFFFAOYSA-N

