
 SCHEMBL1990943

 72 76  0  0  0  0  0  0  0  0999 V2000
    2.7813   -0.9321    0.1176 C   0  0  0  0  0
    3.7837    0.2012   -0.0348 C   0  0  0  0  0
    3.2701    1.4597    0.5153 N   0  0  0  0  0
    2.2999    2.2046   -0.3204 C   0  0  0  0  0
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    0.8832    3.9706    0.5016 N   0  0  0  0  0
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    2.8340    3.5647   -0.8328 C   0  0  0  0  0
    2.6754    3.8305   -2.3241 C   0  0  0  0  0
    3.6392    4.6276   -2.9691 C   0  0  0  0  0
    3.5417    4.9108   -4.3335 C   0  0  0  0  0
    2.4779    4.4000   -5.0694 C   0  0  0  0  0
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    1.5939    3.3524   -3.0788 C   0  0  0  0  0
    2.3629    4.7329   -6.7527 Cl  0  0  0  0  0
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   -0.3802    6.5664    4.2002 N   0  0  0  0  0
    0.8651    6.1539    3.5615 C   0  0  0  0  0
    0.9095    6.6667    2.1307 C   0  0  0  0  0
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    4.4440    0.9815    2.4538 O   0  0  0  0  0
    4.9226    1.1484    3.7719 C   0  0  0  0  0
    5.2435    2.3846    4.3276 C   0  0  0  0  0
    5.7644    2.4373    5.6247 C   0  0  0  0  0
    5.9767    1.2618    6.3514 C   0  0  0  0  0
    5.6693    0.0259    5.7829 C   0  0  0  0  0
    5.1468   -0.0239    4.4948 C   0  0  0  0  0
    4.8665   -1.2168    3.9497 F   0  0  0  0  0
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    1.8520   -0.7149   -0.4196 H   0  0  0  0  0
    2.5268   -1.0938    1.1700 H   0  0  0  0  0
    4.0238    0.3629   -1.0921 H   0  0  0  0  0
    4.7221   -0.0792    0.4537 H   0  0  0  0  0
    2.0814    1.5389   -1.1627 H   0  0  0  0  0
    0.8533    2.0518    1.3558 H   0  0  0  0  0
    0.1192    2.2032   -0.2461 H   0  0  0  0  0
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    1.7296    6.5549    4.0905 H   0  0  0  0  0
    0.9320    5.0619    3.6115 H   0  0  0  0  0
    0.8094    7.7612    2.1355 H   0  0  0  0  0
    1.8895    6.4750    1.7024 H   0  0  0  0  0
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    6.3886    1.3104    7.3569 H   0  0  0  0  0
    5.8381   -0.8956    6.3310 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL1990943

>  <PubChem CID>
58312619

>  <Formula>
C30H32ClFN4O4

>  <Molecular Weight>
567.058000

>  <IUPAC Name>
(2-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(1-cyanocyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCN(C1CN(CC1C2=CC=C(C=C2)Cl)C(=O)C3CCN(CC3)C(=O)C4(CC4)C#N)C(=O)OC5=CC=CC=C5F

>  <Isomeric SMILES>
CCN([C@@H]1CN(C[C@H]1C2=CC=C(C=C2)Cl)C(=O)C3CCN(CC3)C(=O)C4(CC4)C#N)C(=O)OC5=CC=CC=C5F

>  <InChI Std. ID>
InChI=1S/C30H32ClFN4O4/c1-2-36(29(39)40-26-6-4-3-5-24(26)32)25-18-35(17-23(25)20-7-9-22(31)10-8-20)27(37)21-11-15-34(16-12-21)28(38)30(19-33)13-14-30/h3-10,21,23,25H,2,11-18H2,1H3/t23-,25+/m0/s1

>  <InChI Key>
BEKMVRLFONNGOH-UKILVPOCSA-N

