
 BDBM50078561

 65 68  0  0  0  0  0  0  0  0999 V2000
    2.0811    7.1328    1.7745 C   0  0  0  0  0
    2.7760    5.8055    2.0077 C   0  0  0  0  0
    3.6498    5.7938    3.5662 S   0  0  0  0  0
    4.7327    6.7485    3.5005 O   0  0  0  0  0
    2.6687    5.8263    4.6310 O   0  0  0  0  0
    4.2463    4.2011    3.5643 N   0  0  0  0  0
    5.6672    4.0588    3.6310 C   0  0  0  0  0
    6.2970    4.0302    4.8726 C   0  0  0  0  0
    7.6840    3.9405    4.9340 C   0  0  0  0  0
    8.4361    3.8937    3.7560 C   0  0  0  0  0
    7.8214    3.9379    2.4957 C   0  0  0  0  0
    6.4198    4.0263    2.4551 C   0  0  0  0  0
    8.5330    3.9093    1.2840 N   0  0  0  0  0
    8.4779    2.5865    0.6197 C   0  0  0  0  0
    9.0937    2.6713   -0.7995 C   0  0  0  0  0
   10.4718    3.2307   -0.8326 N   0  0  0  0  0
   10.4679    4.5372   -0.1292 C   0  0  0  0  0
    9.9093    4.4424    1.3075 C   0  0  0  0  0
   10.9076    3.3677   -2.2366 C   0  0  0  0  0
   12.3409    3.8941   -2.3950 C   0  0  0  0  0
   12.7833    4.0194   -3.8577 C   0  0  0  0  0
   11.9508    4.9871   -4.7082 C   0  0  0  0  0
   11.8848    6.3245   -4.1711 N   0  0  0  0  0
   10.7630    6.9727   -3.6928 C   0  0  0  0  0
   11.1034    8.2140   -3.3275 C   0  0  0  0  0
   10.5154    9.4665   -2.7989 C   0  0  0  0  0
   11.5963   10.5013   -3.1942 C   0  0  0  0  0
   12.9114    9.7147   -3.3083 C   0  0  0  0  0
   12.4344    8.3864   -3.5880 N   0  0  0  0  0
   12.9879    7.2289   -4.1308 C   0  0  0  0  0
   14.1328    7.0446   -4.4980 O   0  0  0  0  0
    9.5529    6.3674   -3.6573 O   0  0  0  0  0
    1.5386    7.1171    0.8244 H   0  0  0  0  0
    2.8033    7.9549    1.7424 H   0  0  0  0  0
    1.3648    7.3496    2.5736 H   0  0  0  0  0
    3.5059    5.6135    1.2161 H   0  0  0  0  0
    2.0427    4.9939    2.0342 H   0  0  0  0  0
    3.7550    3.6898    4.3012 H   0  0  0  0  0
    5.7232    4.0924    5.7923 H   0  0  0  0  0
    8.1864    3.9167    5.8973 H   0  0  0  0  0
    9.5149    3.8142    3.8486 H   0  0  0  0  0
    5.9202    4.0869    1.4930 H   0  0  0  0  0
    7.4415    2.2410    0.5209 H   0  0  0  0  0
    9.0250    1.8430    1.2145 H   0  0  0  0  0
    9.1048    1.6609   -1.2262 H   0  0  0  0  0
    8.4285    3.2831   -1.4244 H   0  0  0  0  0
   11.4898    4.9197   -0.0414 H   0  0  0  0  0
    9.8811    5.2724   -0.6956 H   0  0  0  0  0
   10.5714    3.7969    1.8990 H   0  0  0  0  0
    9.9181    5.4461    1.7496 H   0  0  0  0  0
   10.2061    4.0077   -2.7793 H   0  0  0  0  0
   10.8650    2.3788   -2.7117 H   0  0  0  0  0
   13.0313    3.2137   -1.8804 H   0  0  0  0  0
   12.4579    4.8734   -1.9208 H   0  0  0  0  0
   12.7635    3.0296   -4.3298 H   0  0  0  0  0
   13.8312    4.3443   -3.8665 H   0  0  0  0  0
   10.9403    4.5958   -4.8644 H   0  0  0  0  0
   12.4184    5.0601   -5.6976 H   0  0  0  0  0
    9.5451    9.7068   -3.2408 H   0  0  0  0  0
   10.4221    9.4153   -1.7093 H   0  0  0  0  0
   11.6653   11.3300   -2.4833 H   0  0  0  0  0
   11.3425   10.9268   -4.1741 H   0  0  0  0  0
   13.4607    9.6927   -2.3618 H   0  0  0  0  0
   13.5667   10.0705   -4.1075 H   0  0  0  0  0
    8.9230    7.0019   -3.2762 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  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  6  1  0  0  0
  3  5  2  0  0  0
  3  4  2  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  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
 10 11  1  0  0  0
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 11 12  2  0  0  0
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 22 23  1  0  0  0
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 23 24  1  0  0  0
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 24 25  2  0  0  0
 24 32  1  0  0  0
 25 26  1  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 26 59  1  0  0  0
 26 60  1  0  0  0
 27 28  1  0  0  0
 27 61  1  0  0  0
 27 62  1  0  0  0
 28 29  1  0  0  0
 28 63  1  0  0  0
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 32 65  1  0  0  0
M  END

>  <Chemical Name>
BDBM50078561

>  <PubChem CID>
54150941

>  <Formula>
C22H33N5O4S

>  <Molecular Weight>
463.597000

>  <IUPAC Name>
N-[3-[4-[4-(1-hydroxy-3-oxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl)butyl]piperazin-1-yl]phenyl]ethanesulfonamide

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

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

>  <Isomeric SMILES>
CCS(=O)(=O)NC1=CC=CC(=C1)N2CCN(CC2)CCCCN3C(=C4CCCN4C3=O)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/h5,7-8,17,23,28H,2-4,6,9-16H2,1H3

>  <InChI Key>
OHRUJLACQQIEJZ-UHFFFAOYSA-N

