
 CHEMBL189525

 75 77  0  0  0  0  0  0  0  0999 V2000
    5.7128    1.9734    2.7218 C   0  0  0  0  0
    4.9491    1.9205    1.3925 C   0  0  0  0  0
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    2.7912    2.9940    2.9397 O   0  0  0  0  0
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    0.7804    7.2572   13.8459 C   0  0  0  0  0
    1.7618    6.1743   14.0309 N   0  0  0  0  0
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    0.1187    0.1103   -3.8915 C   0  0  0  0  0
    1.3875    0.6851   -3.7562 C   0  0  0  0  0
    2.0399    0.6715   -2.5203 C   0  0  0  0  0
   -0.6266    0.1685   -5.4486 Cl  0  0  0  0  0
   -2.0578   -1.2198   -2.8787 Cl  0  0  0  0  0
    5.1678    2.5331    3.4865 H   0  0  0  0  0
    6.6804    2.4715    2.5911 H   0  0  0  0  0
    5.9023    0.9672    3.1106 H   0  0  0  0  0
    4.7592    2.9515    1.0661 H   0  0  0  0  0
    6.0598    0.2128    0.6050 H   0  0  0  0  0
    6.8121    1.7815    0.2687 H   0  0  0  0  0
    5.3977    1.2745   -0.6511 H   0  0  0  0  0
    3.7837    0.1583    1.9114 H   0  0  0  0  0
    1.4457    0.1831    2.3344 H   0  0  0  0  0
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    1.9872    1.4456    5.2734 H   0  0  0  0  0
    0.7083    0.2495    5.5295 H   0  0  0  0  0
   -0.8961    1.9402    6.1334 H   0  0  0  0  0
    0.6058    2.5408    6.8851 H   0  0  0  0  0
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    0.9709    5.9065   11.3963 H   0  0  0  0  0
   -0.7351    6.4182   11.6179 H   0  0  0  0  0
   -0.0531    8.6158   12.4023 H   0  0  0  0  0
    1.6285    8.2845   12.1181 H   0  0  0  0  0
   -0.2153    6.8830   14.1189 H   0  0  0  0  0
    0.9992    8.0896   14.5279 H   0  0  0  0  0
    3.2529    6.8679   12.6888 H   0  0  0  0  0
    3.8451    5.8100   13.9461 H   0  0  0  0  0
    3.4171    7.4853   14.3492 H   0  0  0  0  0
    0.6862    5.2789   15.6200 H   0  0  0  0  0
    1.9300    6.4354   16.1444 H   0  0  0  0  0
    2.3811    4.8262   15.5413 H   0  0  0  0  0
    2.8819    1.9200   -0.3245 H   0  0  0  0  0
   -0.3161   -0.9783   -0.6906 H   0  0  0  0  0
    1.8768    1.1395   -4.6155 H   0  0  0  0  0
    3.0381    1.0975   -2.4466 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL189525

>  <PubChem CID>
12052413

>  <Formula>
C28H38Cl2N4O3

>  <Molecular Weight>
549.537000

>  <IUPAC Name>
3,4-dichloro-N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)C(C(=O)NC1CCN(C1)CC2=CC=C(C=C2)OCCCN(C)C)NC(=O)C3=CC(=C(C=C3)Cl)Cl

>  <Isomeric SMILES>
CC(C)[C@@H](C(=O)N[C@H]1CCN(C1)CC2=CC=C(C=C2)OCCCN(C)C)NC(=O)C3=CC(=C(C=C3)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C28H38Cl2N4O3/c1-19(2)26(32-27(35)21-8-11-24(29)25(30)16-21)28(36)31-22-12-14-34(18-22)17-20-6-9-23(10-7-20)37-15-5-13-33(3)4/h6-11,16,19,22,26H,5,12-15,17-18H2,1-4H3,(H,31,36)(H,32,35)/t22-,26-/m0/s1

>  <InChI Key>
CNVZZZPLGYMSFV-NVQXNPDNSA-N

