
 EF-7412

 65 68  0  0  0  0  0  0  0  0999 V2000
    5.8680    2.8486    5.8800 C   0  0  0  0  0
    5.3584    2.7912    4.4535 C   0  0  0  0  0
    6.4181    1.7826    3.4209 S   0  0  0  0  0
    7.7218    2.3985    3.3361 O   0  0  0  0  0
    6.2547    0.4109    3.8591 O   0  0  0  0  0
    5.6316    1.8866    1.9325 N   0  0  0  0  0
    5.8941    3.0105    1.1003 C   0  0  0  0  0
    5.0331    4.1004    1.1002 C   0  0  0  0  0
    5.3205    5.1856    0.2802 C   0  0  0  0  0
    6.4555    5.1650   -0.5412 C   0  0  0  0  0
    7.3484    4.0786   -0.5578 C   0  0  0  0  0
    7.0396    3.0070    0.2950 C   0  0  0  0  0
    8.4302    4.0609   -1.4483 N   0  0  0  0  0
    9.1923    2.8044   -1.6152 C   0  0  0  0  0
   10.1012    2.8716   -2.8666 C   0  0  0  0  0
   11.0088    4.0391   -2.9404 N   0  0  0  0  0
   10.1921    5.2610   -2.7391 C   0  0  0  0  0
    9.2887    5.2661   -1.4793 C   0  0  0  0  0
   12.1192    3.9855   -1.9800 C   0  0  0  0  0
   13.1322    2.8781   -2.3045 C   0  0  0  0  0
   14.3790    3.0164   -1.4305 C   0  0  0  0  0
   15.3848    1.8928   -1.6917 C   0  0  0  0  0
   16.5634    2.0408   -0.8615 N   0  0  0  0  0
   17.5910    2.8947   -1.1524 C   0  0  0  0  0
   17.7318    3.5523   -2.1741 O   0  0  0  0  0
   18.5374    2.9174    0.0337 C   0  0  0  0  0
   18.7302    4.2731    0.7063 C   0  0  0  0  0
   17.8489    4.2116    1.9597 C   0  0  0  0  0
   17.8318    2.7267    2.3049 C   0  0  0  0  0
   17.8226    2.1078    0.9978 N   0  0  0  0  0
   16.6039    1.6806    0.4584 C   0  0  0  0  0
   15.6827    1.1973    1.0991 O   0  0  0  0  0
    5.1716    3.4107    6.5098 H   0  0  0  0  0
    6.8440    3.3422    5.9260 H   0  0  0  0  0
    5.9802    1.8456    6.3047 H   0  0  0  0  0
    5.3217    3.7969    4.0305 H   0  0  0  0  0
    4.3598    2.3438    4.4271 H   0  0  0  0  0
    4.6811    1.5211    1.9365 H   0  0  0  0  0
    4.1423    4.1169    1.7186 H   0  0  0  0  0
    4.6553    6.0450    0.2561 H   0  0  0  0  0
    6.6066    6.0075   -1.2109 H   0  0  0  0  0
    7.6857    2.1361    0.3510 H   0  0  0  0  0
    8.5079    1.9600   -1.7625 H   0  0  0  0  0
    9.7973    2.6058   -0.7219 H   0  0  0  0  0
   10.6588    1.9342   -2.9639 H   0  0  0  0  0
    9.4538    2.9070   -3.7537 H   0  0  0  0  0
   10.8380    6.1477   -2.7295 H   0  0  0  0  0
    9.5499    5.3781   -3.6226 H   0  0  0  0  0
    9.9040    5.3016   -0.5715 H   0  0  0  0  0
    8.7036    6.1905   -1.5096 H   0  0  0  0  0
   11.7663    3.8705   -0.9486 H   0  0  0  0  0
   12.6577    4.9415   -2.0223 H   0  0  0  0  0
   13.4216    2.9317   -3.3613 H   0  0  0  0  0
   12.6865    1.8916   -2.1353 H   0  0  0  0  0
   14.0881    3.0146   -0.3729 H   0  0  0  0  0
   14.8546    3.9867   -1.6210 H   0  0  0  0  0
   15.6959    1.9030   -2.7425 H   0  0  0  0  0
   14.9276    0.9212   -1.4727 H   0  0  0  0  0
   19.4816    2.4308   -0.2282 H   0  0  0  0  0
   19.7784    4.3848    1.0083 H   0  0  0  0  0
   18.4727    5.1220    0.0657 H   0  0  0  0  0
   18.2273    4.8325    2.7761 H   0  0  0  0  0
   16.8360    4.5521    1.7104 H   0  0  0  0  0
   18.7565    2.4319    2.8116 H   0  0  0  0  0
   16.9676    2.4456    2.9126 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
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  2  3  1  0  0  0
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  2 37  1  0  0  0
  3  6  1  0  0  0
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  6  7  1  0  0  0
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  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 40  1  0  0  0
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 31 32  2  0  0  0
M  END

>  <Chemical Name>
EF-7412

>  <PubChem CID>
9934117

>  <Formula>
C22H33N5O4S

>  <Molecular Weight>
463.597000

>  <IUPAC Name>
N-[3-[4-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butyl]piperazin-1-yl]phenyl]ethanesulfonamide

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCS(=O)(=O)NC1=CC=CC(=C1)N2CCN(CC2)CCCCN3C(=O)C4CCCN4C3=O

>  <Isomeric SMILES>
CCS(=O)(=O)NC1=CC=CC(=C1)N2CCN(CC2)CCCCN3C(=O)C4CCCN4C3=O

>  <InChI Std. ID>
InChI=1S/C22H33N5O4S/c1-2-32(30,31)23-18-7-5-8-19(17-18)25-15-13-24(14-16-25)10-3-4-11-27-21(28)20-9-6-12-26(20)22(27)29/h5,7-8,17,20,23H,2-4,6,9-16H2,1H3

>  <InChI Key>
APHPLOYRLDEZMD-UHFFFAOYSA-N

