
 CHEMBL397580

 82 85  0  0  0  0  0  0  0  0999 V2000
    1.5522    1.8191   -5.7951 C   0  0  0  0  0
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    3.7179    1.9065   -4.2515 H   0  0  0  0  0
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    8.5496   -0.4326   -1.5458 H   0  0  0  0  0
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    1.5610   -2.3288   -1.6151 H   0  0  0  0  0
    3.7562   -5.3740   -1.8693 H   0  0  0  0  0
    2.9449   -4.1809   -2.8920 H   0  0  0  0  0
    5.2016   -3.7177   -0.8805 H   0  0  0  0  0
    5.2771   -3.5130   -2.6501 H   0  0  0  0  0
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   -0.9067   -6.3145   -0.4763 H   0  0  0  0  0
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    2.9441   -5.5208    1.7751 H   0  0  0  0  0
    1.6762   -6.5683    2.4861 H   0  0  0  0  0
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    3.3314   -5.1360    4.1281 H   0  0  0  0  0
    1.7248   -2.9459    4.4556 H   0  0  0  0  0
    2.9464   -2.9424    3.1411 H   0  0  0  0  0
    3.5173    2.7402   -1.7589 H   0  0  0  0  0
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    3.0878    2.4828    1.8190 H   0  0  0  0  0
    1.3511    2.2451    2.0116 H   0  0  0  0  0
    2.7931    4.8083    2.1275 H   0  0  0  0  0
    2.1039    4.0079    3.3690 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL397580

>  <PubChem CID>
44433294

>  <Formula>
C31H40Cl2FN5O3

>  <Molecular Weight>
620.591000

>  <IUPAC Name>
3-amino-N-[(1S)-1-[2-[4-[(2R)-3-(2,4-dichlorophenyl)-2-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]-3-fluorophenyl]-3-methylbutyl]propanamide

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)CC(C1=C(C(=CC=C1)F)N2CCN(CC2)C(=O)C(CC3=C(C=C(C=C3)Cl)Cl)N4CCCC4=O)NC(=O)CCN

>  <Isomeric SMILES>
CC(C)C[C@@H](C1=C(C(=CC=C1)F)N2CCN(CC2)C(=O)[C@@H](CC3=C(C=C(C=C3)Cl)Cl)N4CCCC4=O)NC(=O)CCN

>  <InChI Std. ID>
InChI=1S/C31H40Cl2FN5O3/c1-20(2)17-26(36-28(40)10-11-35)23-5-3-6-25(34)30(23)37-13-15-38(16-14-37)31(42)27(39-12-4-7-29(39)41)18-21-8-9-22(32)19-24(21)33/h3,5-6,8-9,19-20,26-27H,4,7,10-18,35H2,1-2H3,(H,36,40)/t26-,27+/m0/s1

>  <InChI Key>
AVPONLNZIPJOOI-RRPNLBNLSA-N

