
 SCHEMBL1988590

 74 78  0  0  0  0  0  0  0  0999 V2000
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    4.1503    0.3527   -0.0922 C   0  0  0  0  0
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    2.7243    3.7020   -0.7080 C   0  0  0  0  0
    2.7583    3.8264   -2.2295 C   0  0  0  0  0
    3.6609    4.7303   -2.8179 C   0  0  0  0  0
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    5.0484    1.3042    2.2950 O   0  0  0  0  0
    5.5127    1.6405    3.5808 C   0  0  0  0  0
    6.8457    1.3317    3.8576 C   0  0  0  0  0
    7.3667    1.6165    5.1196 C   0  0  0  0  0
    6.5479    2.1929    6.0868 C   0  0  0  0  0
    5.2116    2.4734    5.8231 C   0  0  0  0  0
    4.6826    2.1814    4.5662 C   0  0  0  0  0
    7.0542    2.4746    7.2939 F   0  0  0  0  0
    3.6681   -1.7522   -0.1049 H   0  0  0  0  0
    2.2493   -0.6959   -0.1519 H   0  0  0  0  0
    3.1396   -0.9027    1.3623 H   0  0  0  0  0
    4.2130    0.4557   -1.1819 H   0  0  0  0  0
    5.1670    0.1535    0.2615 H   0  0  0  0  0
    2.2368    1.5900   -1.0186 H   0  0  0  0  0
    1.5035    2.3448    1.7902 H   0  0  0  0  0
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   -3.6189    4.9787    1.2020 H   0  0  0  0  0
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   -6.6787    5.0998   -2.4876 H   0  0  0  0  0
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    3.6355    2.3919    4.3702 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL1988590

>  <PubChem CID>
53245785

>  <Formula>
C31H30Cl2F4N4O3

>  <Molecular Weight>
653.500000

>  <IUPAC Name>
(4-fluorophenyl) N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-[5-(trifluoromethyl)pyridin-2-yl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate

>  <XlogP>
6.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCN(C1CN(CC1C2=CC(=C(C=C2)Cl)Cl)C(=O)C3CCN(CC3)C4=NC=C(C=C4)C(F)(F)F)C(=O)OC5=CC=C(C=C5)F

>  <Isomeric SMILES>
CCN([C@@H]1CN(C[C@H]1C2=CC(=C(C=C2)Cl)Cl)C(=O)C3CCN(CC3)C4=NC=C(C=C4)C(F)(F)F)C(=O)OC5=CC=C(C=C5)F

>  <InChI Std. ID>
InChI=1S/C31H30Cl2F4N4O3/c1-2-41(30(43)44-23-7-5-22(34)6-8-23)27-18-40(17-24(27)20-3-9-25(32)26(33)15-20)29(42)19-11-13-39(14-12-19)28-10-4-21(16-38-28)31(35,36)37/h3-10,15-16,19,24,27H,2,11-14,17-18H2,1H3/t24-,27+/m0/s1

>  <InChI Key>
AYOVXTCZKHTEGV-RPLLCQBOSA-N

