
 CHEMBL3392290

 77 77  0  0  0  0  0  0  0  0999 V2000
    8.7416   -1.8463   -1.2467 C   0  0  0  0  0
    7.3859   -1.5802   -0.6089 C   0  0  0  0  0
    7.1964   -0.1253   -0.1716 C   0  0  0  0  0
    7.1920    0.8648   -1.3428 C   0  0  0  0  0
    6.9471    2.2505   -0.9420 N   0  0  0  0  0
    8.0427    2.8075   -0.1538 C   0  0  0  0  0
    7.8225    4.2678    0.1524 C   0  0  0  0  0
    7.1159    4.6606    1.2978 C   0  0  0  0  0
    6.9813    6.0132    1.6190 C   0  0  0  0  0
    7.5456    6.9971    0.7974 C   0  0  0  0  0
    8.2085    6.6042   -0.3743 C   0  0  0  0  0
    8.3425    5.2531   -0.6954 C   0  0  0  0  0
    7.4681    8.4633    1.1735 C   0  0  0  0  0
    8.1144    8.7778    2.4631 N   0  0  0  0  0
    9.5655    8.4600    2.4375 C   0  0  0  0  0
   10.5459    9.6072    2.7993 C   0  0  0  0  0
   10.2414   10.7981    1.9907 N   0  0  0  0  0
    8.8135   11.1954    2.0285 C   0  0  0  0  0
    7.9197   10.1988    2.8084 C   0  0  0  0  0
   11.1944   11.6923    1.4866 C   0  0  0  0  0
   10.7482   12.8303    0.7640 C   0  0  0  0  0
   11.6041   13.7969    0.2228 C   0  0  0  0  0
   12.9676   13.6752    0.3949 C   0  0  0  0  0
   13.4618   12.5749    1.0826 C   0  0  0  0  0
   12.6083   11.5666    1.5869 C   0  0  0  0  0
   13.1681   10.4898    2.2396 O   0  0  0  0  0
   14.3877    9.9596    1.6911 C   0  0  0  0  0
   15.5134   10.2109    2.6905 C   0  0  0  0  0
   14.2100    8.4586    1.4628 C   0  0  0  0  0
    1.0000    0.0000    0.0000 C   0  0  0  0  0
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    0.6293    0.1878    1.8699 C   0  0  0  0  0
   -0.3121   -0.3107    2.4517 O   0  0  0  0  0
    1.5334    1.0438    2.4087 O   0  0  0  0  0
   -0.6109    0.0910   -0.7847 O   0  0  0  0  0
    1.0000    0.0000    0.0000 O   0  0  0  0  0
    8.8760   -2.9201   -1.4107 H   0  0  0  0  0
    9.5560   -1.4972   -0.6037 H   0  0  0  0  0
    8.8310   -1.3505   -2.2177 H   0  0  0  0  0
    7.2877   -2.2204    0.2762 H   0  0  0  0  0
    6.5895   -1.8718   -1.3026 H   0  0  0  0  0
    7.9898    0.1229    0.5422 H   0  0  0  0  0
    6.2458   -0.0466    0.3707 H   0  0  0  0  0
    6.3996    0.5780   -2.0442 H   0  0  0  0  0
    8.1305    0.8128   -1.9056 H   0  0  0  0  0
    6.0810    2.3228   -0.4115 H   0  0  0  0  0
    8.9934    2.6989   -0.6915 H   0  0  0  0  0
    8.1613    2.2770    0.7979 H   0  0  0  0  0
    6.6887    3.9137    1.9622 H   0  0  0  0  0
    6.4600    6.3017    2.5292 H   0  0  0  0  0
    8.6501    7.3494   -1.0323 H   0  0  0  0  0
    8.8742    4.9696   -1.6009 H   0  0  0  0  0
    6.4014    8.7195    1.2249 H   0  0  0  0  0
    7.8925    9.0734    0.3659 H   0  0  0  0  0
    9.8742    8.1009    1.4483 H   0  0  0  0  0
    9.7349    7.6286    3.1322 H   0  0  0  0  0
   10.4744    9.8570    3.8654 H   0  0  0  0  0
   11.5326    9.1871    2.6275 H   0  0  0  0  0
    8.7046   12.1760    2.5099 H   0  0  0  0  0
    8.4298   11.2654    1.0035 H   0  0  0  0  0
    8.1209   10.3125    3.8820 H   0  0  0  0  0
    6.8659   10.4825    2.6889 H   0  0  0  0  0
    9.6903   13.0006    0.5894 H   0  0  0  0  0
   11.1924   14.6427   -0.3189 H   0  0  0  0  0
   13.6441   14.4251   -0.0023 H   0  0  0  0  0
   14.5364   12.5210    1.2269 H   0  0  0  0  0
   14.6384   10.3975    0.7176 H   0  0  0  0  0
   15.3127    9.7031    3.6409 H   0  0  0  0  0
   15.6017   11.2767    2.9239 H   0  0  0  0  0
   16.4740    9.8580    2.3034 H   0  0  0  0  0
   15.0638    8.0489    0.9108 H   0  0  0  0  0
   13.2977    8.2586    0.8925 H   0  0  0  0  0
   14.1236    7.9183    2.4102 H   0  0  0  0  0
    2.0937    1.3429    1.6589 H   0  0  0  0  0
   -1.0760   -0.3436   -0.0306 H   0  0  0  0  0
    2.0330   -0.2657   -0.9114 H   0  0  0  0  0
    0.5750    0.9146   -0.9752 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  5  6  1  0  0  0
  5 46  1  0  0  0
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  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 49  1  0  0  0
  9 10  2  0  0  0
  9 50  1  0  0  0
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 10 13  1  0  0  0
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 36 77  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3392290

>  <PubChem CID>
118725284

>  <Formula>
C27H41N3O6

>  <Molecular Weight>
503.640000

>  <IUPAC Name>
oxalic acid;N-[[4-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methyl]butan-1-amine;hydrate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCCNCC1=CC=C(C=C1)CN2CCN(CC2)C3=CC=CC=C3OC(C)C.C(=O)(C(=O)O)O.O

>  <Isomeric SMILES>
CCCCNCC1=CC=C(C=C1)CN2CCN(CC2)C3=CC=CC=C3OC(C)C.C(=O)(C(=O)O)O.O

>  <InChI Std. ID>
InChI=1S/C25H37N3O.C2H2O4.H2O/c1-4-5-14-26-19-22-10-12-23(13-11-22)20-27-15-17-28(18-16-27)24-8-6-7-9-25(24)29-21(2)3;3-1(4)2(5)6;/h6-13,21,26H,4-5,14-20H2,1-3H3;(H,3,4)(H,5,6);1H2

>  <InChI Key>
AFWIIFBWFCVCRM-UHFFFAOYSA-N

