
 BW A868C

 70 72  0  0  0  0  0  0  0  0999 V2000
   -4.0773   -2.1257   -3.1926 C   0  0  0  0  0
   -3.8553   -2.8556   -1.8714 C   0  0  0  0  0
   -2.4100   -2.7126   -1.3988 C   0  0  0  0  0
   -1.9753   -1.2432   -1.2572 C   0  0  0  0  0
   -2.2123   -0.5176   -2.6016 C   0  0  0  0  0
   -3.6462   -0.6645   -3.1152 C   0  0  0  0  0
   -2.6541   -0.4918   -0.0839 C   0  0  0  0  0
   -2.4866   -1.1946    1.2846 C   0  0  0  0  0
   -3.0060   -0.4287    2.4389 N   0  0  0  0  0
   -4.3908   -0.1953    2.3539 N   0  0  0  0  0
   -5.3985   -1.1722    2.7068 C   0  0  0  0  0
   -6.6381   -0.4121    2.2247 C   0  0  0  0  0
   -7.7823   -0.8499    2.2647 O   0  0  0  0  0
   -6.2793    0.8133    1.7448 N   0  0  0  0  0
   -4.9290    0.9646    1.7882 C   0  0  0  0  0
   -4.2704    1.9047    1.3630 O   0  0  0  0  0
   -7.1897    1.7559    1.1406 C   0  0  0  0  0
   -7.4053    1.4638   -0.3265 C   0  0  0  0  0
   -6.5776    2.0431   -1.2986 C   0  0  0  0  0
   -6.7754    1.7652   -2.6523 C   0  0  0  0  0
   -7.7913    0.8966   -3.0469 C   0  0  0  0  0
   -8.6085    0.3009   -2.0887 C   0  0  0  0  0
   -8.4154    0.5800   -0.7351 C   0  0  0  0  0
   -5.4484   -1.4726    4.2043 C   0  0  0  0  0
   -6.4174   -2.6160    4.5231 C   0  0  0  0  0
   -6.4378   -2.9490    6.0158 C   0  0  0  0  0
   -7.4500   -4.0455    6.3717 C   0  0  0  0  0
   -7.2672   -5.3789    5.6379 C   0  0  0  0  0
   -5.9013   -6.0213    5.8806 C   0  0  0  0  0
   -5.6822   -7.3272    5.1619 C   0  0  0  0  0
   -4.6964   -8.0368    5.2905 O   0  0  0  0  0
   -6.6515   -7.6748    4.3004 O   0  0  0  0  0
   -2.0746    0.8184   -0.0007 O   0  0  0  0  0
   -3.5068   -2.6288   -3.9834 H   0  0  0  0  0
   -5.1340   -2.1862   -3.4766 H   0  0  0  0  0
   -4.0954   -3.9175   -1.9975 H   0  0  0  0  0
   -4.5420   -2.4651   -1.1112 H   0  0  0  0  0
   -1.7540   -3.2014   -2.1315 H   0  0  0  0  0
   -2.2666   -3.2631   -0.4642 H   0  0  0  0  0
   -0.8921   -1.2245   -1.0741 H   0  0  0  0  0
   -1.9615    0.5461   -2.5213 H   0  0  0  0  0
   -1.5288   -0.9368   -3.3515 H   0  0  0  0  0
   -4.3339   -0.1166   -2.4624 H   0  0  0  0  0
   -3.7280   -0.2070   -4.1079 H   0  0  0  0  0
   -3.7192   -0.3688   -0.3033 H   0  0  0  0  0
   -1.4176   -1.3516    1.4722 H   0  0  0  0  0
   -2.9585   -2.1817    1.2803 H   0  0  0  0  0
   -2.5311    0.4835    2.4355 H   0  0  0  0  0
   -5.2604   -2.0668    2.0903 H   0  0  0  0  0
   -6.7918    2.7702    1.2619 H   0  0  0  0  0
   -8.1497    1.7164    1.6690 H   0  0  0  0  0
   -5.7717    2.7151   -1.0076 H   0  0  0  0  0
   -6.1325    2.2238   -3.3995 H   0  0  0  0  0
   -7.9445    0.6820   -4.1013 H   0  0  0  0  0
   -9.3977   -0.3814   -2.3944 H   0  0  0  0  0
   -9.0584    0.1003    0.0016 H   0  0  0  0  0
   -5.7396   -0.5748    4.7640 H   0  0  0  0  0
   -4.4467   -1.7516    4.5544 H   0  0  0  0  0
   -6.1199   -3.4970    3.9439 H   0  0  0  0  0
   -7.4331   -2.3512    4.2123 H   0  0  0  0  0
   -6.6994   -2.0463    6.5822 H   0  0  0  0  0
   -5.4352   -3.2399    6.3486 H   0  0  0  0  0
   -8.4611   -3.6737    6.1619 H   0  0  0  0  0
   -7.4060   -4.2231    7.4533 H   0  0  0  0  0
   -7.4349   -5.2361    4.5639 H   0  0  0  0  0
   -8.0534   -6.0676    5.9732 H   0  0  0  0  0
   -5.7805   -6.2126    6.9528 H   0  0  0  0  0
   -5.1033   -5.3491    5.5503 H   0  0  0  0  0
   -6.3360   -8.5203    3.9176 H   0  0  0  0  0
   -2.7430    1.3955    0.4277 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  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  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6 43  1  0  0  0
  6 44  1  0  0  0
  7 33  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  8 47  1  0  0  0
  9 10  1  0  0  0
  9 48  1  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
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 11 24  1  0  0  0
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 12 13  2  0  0  0
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 18 23  1  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
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 21 22  1  0  0  0
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 23 56  1  0  0  0
 24 25  1  0  0  0
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 24 58  1  0  0  0
 25 26  1  0  0  0
 25 59  1  0  0  0
 25 60  1  0  0  0
 26 27  1  0  0  0
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 27 28  1  0  0  0
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 28 29  1  0  0  0
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 28 66  1  0  0  0
 29 30  1  0  0  0
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 30 32  1  0  0  0
 30 31  2  0  0  0
 32 69  1  0  0  0
 33 70  1  0  0  0
M  END

>  <Chemical Name>
BW A868C

>  <PubChem CID>
122021

>  <Formula>
C25H37N3O5

>  <Molecular Weight>
459.587000

>  <IUPAC Name>
7-[1-benzyl-3-[(2-cyclohexyl-2-hydroxyethyl)amino]-2,5-dioxoimidazolidin-4-yl]heptanoic acid

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CCC(CC1)C(CNN2C(C(=O)N(C2=O)CC3=CC=CC=C3)CCCCCCC(=O)O)O

>  <Isomeric SMILES>
C1CCC(CC1)C(CNN2C(C(=O)N(C2=O)CC3=CC=CC=C3)CCCCCCC(=O)O)O

>  <InChI Std. ID>
InChI=1S/C25H37N3O5/c29-22(20-13-7-4-8-14-20)17-26-28-21(15-9-1-2-10-16-23(30)31)24(32)27(25(28)33)18-19-11-5-3-6-12-19/h3,5-6,11-12,20-22,26,29H,1-2,4,7-10,13-18H2,(H,30,31)

>  <InChI Key>
YZJVWSKJHGEIBL-UHFFFAOYSA-N

