
 CHEMBL192295

 81 84  0  0  0  0  0  0  0  0999 V2000
    2.1940    1.8025    1.0860 C   0  0  0  0  0
    3.6421    1.6847    0.5931 C   0  0  0  0  0
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   11.6657    1.7509    3.4788 C   0  0  0  0  0
   11.6598    2.0486    4.8494 C   0  0  0  0  0
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    9.3114    1.4332    5.0430 C   0  0  0  0  0
    9.3474    1.1518    3.6796 C   0  0  0  0  0
    8.2937    0.7174    2.9356 O   0  0  0  0  0
    1.5113    1.2773    0.4100 H   0  0  0  0  0
    1.8762    2.8499    1.1294 H   0  0  0  0  0
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    3.6637    2.0573   -0.4377 H   0  0  0  0  0
    4.6373    2.2077    2.4627 H   0  0  0  0  0
    4.1092    3.6020    1.5106 H   0  0  0  0  0
    5.5264    2.7031    1.0031 H   0  0  0  0  0
    3.3239   -0.3623    0.0128 H   0  0  0  0  0
    3.9812   -0.1864    1.6325 H   0  0  0  0  0
    5.5465   -1.2616    0.0787 H   0  0  0  0  0
    5.3910   -1.6339   -1.9966 H   0  0  0  0  0
    5.5342    0.5153   -4.0521 H   0  0  0  0  0
    7.6029   -1.5700   -3.2516 H   0  0  0  0  0
    7.8740    0.1217   -3.6903 H   0  0  0  0  0
    7.7986   -0.3942   -5.9771 H   0  0  0  0  0
    8.1185   -2.0377   -5.4065 H   0  0  0  0  0
    4.1416   -1.2495   -4.9603 H   0  0  0  0  0
    5.1171   -2.5125   -4.1874 H   0  0  0  0  0
    4.9302   -3.0234   -6.8380 H   0  0  0  0  0
    6.2509   -3.6652   -5.8859 H   0  0  0  0  0
    5.3640   -1.9485   -9.0916 H   0  0  0  0  0
    6.7402   -2.1546  -11.1356 H   0  0  0  0  0
    9.8462   -4.0523   -8.8287 H   0  0  0  0  0
    8.4807   -3.8922   -6.8374 H   0  0  0  0  0
    9.7344   -5.1447  -11.1992 H   0  0  0  0  0
   10.8956   -3.9050  -10.6473 H   0  0  0  0  0
    9.9743   -4.2450  -13.5384 H   0  0  0  0  0
   11.4255   -4.9978  -12.8848 H   0  0  0  0  0
   10.8071   -2.0215  -13.1343 H   0  0  0  0  0
   11.9617   -2.9302  -14.1034 H   0  0  0  0  0
   13.2508   -4.4487  -11.6412 H   0  0  0  0  0
   14.4222   -3.1904  -11.3357 H   0  0  0  0  0
   14.1132   -3.7044  -13.0079 H   0  0  0  0  0
   12.4113   -0.4147  -12.4875 H   0  0  0  0  0
   13.6638   -1.2174  -13.4612 H   0  0  0  0  0
   13.9224   -0.8948  -11.7328 H   0  0  0  0  0
    6.3299    0.7339    1.8086 H   0  0  0  0  0
   10.7098    0.7925    0.7025 H   0  0  0  0  0
   12.5699    1.8798    2.8915 H   0  0  0  0  0
   12.5716    2.4097    5.3210 H   0  0  0  0  0
   10.5318    2.1088    6.6824 H   0  0  0  0  0
    8.4070    1.3015    5.6240 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL192295

>  <PubChem CID>
44399216

>  <Formula>
C31H42N4O4

>  <Molecular Weight>
534.701000

>  <IUPAC Name>
N-[(2S)-1-[[(3R)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)CC(C(=O)NC1CCN(C1)CC2=CC=C(C=C2)OCCCN(C)C)NC(=O)C3=CC4=CC=CC=C4O3

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H]1CCN(C1)CC2=CC=C(C=C2)OCCCN(C)C)NC(=O)C3=CC4=CC=CC=C4O3

>  <InChI Std. ID>
InChI=1S/C31H42N4O4/c1-22(2)18-27(33-31(37)29-19-24-8-5-6-9-28(24)39-29)30(36)32-25-14-16-35(21-25)20-23-10-12-26(13-11-23)38-17-7-15-34(3)4/h5-6,8-13,19,22,25,27H,7,14-18,20-21H2,1-4H3,(H,32,36)(H,33,37)/t25-,27+/m1/s1

>  <InChI Key>
ACPARYNPKYAYQD-VPUSJEBWSA-N

