
 CHEMBL3310802

 78 80  0  0  0  0  0  0  0  0999 V2000
    5.9078    2.8842   -7.6431 C   0  0  0  0  0
    7.0359    3.5165   -6.8511 C   0  0  0  0  0
    6.6636    3.6262   -5.4701 O   0  0  0  0  0
    6.0287    4.7735   -5.1097 C   0  0  0  0  0
    5.7639    5.6794   -5.8884 O   0  0  0  0  0
    5.7344    4.8121   -3.7480 N   0  0  0  0  0
    5.3593    6.1099   -3.1917 C   0  0  0  0  0
    4.5862    5.9903   -1.8830 C   0  0  0  0  0
    5.2946    5.0821   -0.8702 C   0  0  0  0  0
    5.5416    3.7169   -1.5269 C   0  0  0  0  0
    6.3018    3.8182   -2.8435 C   0  0  0  0  0
    6.6071    5.6866   -0.3171 C   0  0  0  0  0
    6.4516    6.9791    0.3786 N   0  0  0  0  0
    5.5303    6.9462    1.5207 C   0  0  0  0  0
    6.0399    6.0710    2.6657 C   0  0  0  0  0
    7.4294    6.5333    3.1439 C   0  0  0  0  0
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    7.9617    7.5707    5.3096 N   0  0  0  0  0
    8.3331    6.2046    5.3405 C   0  0  0  0  0
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    7.7653    9.7473    6.3282 N   0  0  0  0  0
    6.9969   10.4263    5.3001 C   0  0  0  0  0
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    0.7159    0.6771   -1.0271 C   0  0  0  0  0
    0.3403    1.7929   -0.3864 C   0  0  0  0  0
   -0.9825    1.9506    0.2314 C   0  0  0  0  0
   -1.3266    2.9367    0.8532 O   0  0  0  0  0
   -1.7877    0.8930    0.0652 O   0  0  0  0  0
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    2.1695   -0.1965   -2.6622 O   0  0  0  0  0
    3.0391    1.1452   -1.0675 O   0  0  0  0  0
    6.1983    2.7465   -8.6878 H   0  0  0  0  0
    5.0078    3.5058   -7.6073 H   0  0  0  0  0
    5.6405    1.9109   -7.2192 H   0  0  0  0  0
    7.3271    4.4863   -7.2699 H   0  0  0  0  0
    7.9206    2.8727   -6.8919 H   0  0  0  0  0
    4.7508    6.6605   -3.9166 H   0  0  0  0  0
    6.2812    6.6841   -3.0505 H   0  0  0  0  0
    4.4097    6.9874   -1.4644 H   0  0  0  0  0
    3.5968    5.5660   -2.0970 H   0  0  0  0  0
    4.6107    4.8996   -0.0321 H   0  0  0  0  0
    6.0743    3.0487   -0.8396 H   0  0  0  0  0
    4.5685    3.2517   -1.7246 H   0  0  0  0  0
    7.3496    4.0872   -2.6732 H   0  0  0  0  0
    6.2980    2.8323   -3.3206 H   0  0  0  0  0
    7.3084    5.8354   -1.1465 H   0  0  0  0  0
    7.0758    4.9407    0.3352 H   0  0  0  0  0
    4.5308    6.6224    1.2153 H   0  0  0  0  0
    5.3828    7.9732    1.8803 H   0  0  0  0  0
    5.3164    6.0961    3.4913 H   0  0  0  0  0
    6.0678    5.0240    2.3406 H   0  0  0  0  0
    9.3009    7.2675    2.2864 H   0  0  0  0  0
    8.7452    5.7733    1.5768 H   0  0  0  0  0
    7.6168    8.5677    1.1017 H   0  0  0  0  0
    8.4459    7.5540   -0.0476 H   0  0  0  0  0
    6.2653    8.0509    4.2114 H   0  0  0  0  0
    7.7896    8.6707    3.5256 H   0  0  0  0  0
    8.0908    3.7231    3.0273 H   0  0  0  0  0
    9.1645    2.4951    4.9216 H   0  0  0  0  0
    9.6604    3.7546    7.0215 H   0  0  0  0  0
    6.0841    9.8740    5.0810 H   0  0  0  0  0
    7.6167   10.5558    4.4107 H   0  0  0  0  0
    6.6951   11.4220    5.6436 H   0  0  0  0  0
    8.7227   10.1051    8.2194 H   0  0  0  0  0
    7.1878   10.9442    7.9343 H   0  0  0  0  0
    8.6716   11.4660    7.0867 H   0  0  0  0  0
    0.0399   -0.1600   -1.1726 H   0  0  0  0  0
    0.9745    2.6672   -0.2972 H   0  0  0  0  0
   -2.6209    1.1460    0.5164 H   0  0  0  0  0
    2.8265    1.5149   -0.1930 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
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  2  3  1  0  0  0
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 39 78  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3310802

>  <PubChem CID>
118706800

>  <Formula>
C27H39N5O7

>  <Molecular Weight>
545.637000

>  <IUPAC Name>
(E)-but-2-enedioic acid;ethyl 4-[[1-(dimethylcarbamoyl)spiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-yl]methyl]piperidine-1-carboxylate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCOC(=O)N1CCC(CC1)CN2CCC3(CC2)CN(C4=C3C=CC=N4)C(=O)N(C)C.C(=CC(=O)O)C(=O)O

>  <Isomeric SMILES>
CCOC(=O)N1CCC(CC1)CN2CCC3(CC2)CN(C4=C3C=CC=N4)C(=O)N(C)C.C(=C/C(=O)O)\C(=O)O

>  <InChI Std. ID>
InChI=1S/C23H35N5O3.C4H4O4/c1-4-31-22(30)27-12-7-18(8-13-27)16-26-14-9-23(10-15-26)17-28(21(29)25(2)3)20-19(23)6-5-11-24-20;5-3(6)1-2-4(7)8/h5-6,11,18H,4,7-10,12-17H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

>  <InChI Key>
PLIHWCCORFZAAL-WLHGVMLRSA-N

