
 CHEMBL180945

 53 55  0  0  0  0  0  0  0  0999 V2000
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   -0.8547   -2.0947   -0.3803 C   0  0  0  0  0
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    0.3632   -1.4953    1.7564 N   0  0  0  0  0
   -2.9674   -1.0325   -0.9655 C   0  0  0  0  0
   -3.1247    0.2317   -1.5508 C   0  0  0  0  0
   -4.1023    0.4716   -2.5113 C   0  0  0  0  0
   -4.9536   -0.5537   -2.9454 C   0  0  0  0  0
   -4.8143   -1.8586   -2.4014 C   0  0  0  0  0
   -5.6326   -2.9411   -2.8083 C   0  0  0  0  0
   -5.5231   -4.2109   -2.2417 C   0  0  0  0  0
   -4.6159   -4.4262   -1.2219 C   0  0  0  0  0
   -3.8048   -3.3761   -0.7937 C   0  0  0  0  0
   -3.8391   -2.0896   -1.3869 C   0  0  0  0  0
   -6.0529   -0.1761   -3.9265 C   0  0  0  0  0
   -7.4165    0.1379   -3.3320 C   0  0  0  0  0
   -8.4810    0.4076   -4.2093 C   0  0  0  0  0
   -9.7505    0.7283   -3.7222 C   0  0  0  0  0
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   -8.9344    0.5219   -1.4654 C   0  0  0  0  0
   -7.6635    0.2035   -1.9523 C   0  0  0  0  0
    2.7226    2.7667    2.2560 C   0  0  0  0  0
    3.1292    3.2965    3.2730 O   0  0  0  0  0
    1.8055    3.5245    1.2876 C   0  0  0  0  0
    1.3637    2.9728    0.2959 O   0  0  0  0  0
    1.5852    4.7881    1.6774 O   0  0  0  0  0
    2.9835    1.5214    1.8261 O   0  0  0  0  0
   -0.7829   -3.2420    1.4712 H   0  0  0  0  0
    0.7413   -3.2055    0.5914 H   0  0  0  0  0
   -1.1607   -2.9647   -0.9699 H   0  0  0  0  0
   -0.1669   -1.5095   -1.0048 H   0  0  0  0  0
   -0.9239    0.5673    0.2870 H   0  0  0  0  0
   -2.4376    0.4609    1.2193 H   0  0  0  0  0
   -0.4047    0.2395    2.6618 H   0  0  0  0  0
   -1.4597   -1.1657    2.7619 H   0  0  0  0  0
    1.0377   -0.9519    1.2235 H   0  0  0  0  0
   -2.4890    1.0645   -1.2669 H   0  0  0  0  0
   -4.2080    1.4790   -2.9093 H   0  0  0  0  0
   -6.3879   -2.8113   -3.5790 H   0  0  0  0  0
   -6.1647   -5.0178   -2.5851 H   0  0  0  0  0
   -4.5398   -5.4009   -0.7484 H   0  0  0  0  0
   -3.1335   -3.5683    0.0401 H   0  0  0  0  0
   -6.1545   -0.9652   -4.6813 H   0  0  0  0  0
   -5.7283    0.7102   -4.4895 H   0  0  0  0  0
   -8.3231    0.3733   -5.2854 H   0  0  0  0  0
  -10.5616    0.9364   -4.4151 H   0  0  0  0  0
  -10.9635    1.0358   -1.9689 H   0  0  0  0  0
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   -6.8744    0.0079   -1.2290 H   0  0  0  0  0
    2.0601    4.9633    2.5248 H   0  0  0  0  0
    2.5385    1.3735    0.9598 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 16  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 40  1  0  0  0
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 11 12  2  0  0  0
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 12 13  1  0  0  0
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 13 14  2  0  0  0
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 14 15  1  0  0  0
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 15 16  2  0  0  0
 15 44  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 17 46  1  0  0  0
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 18 23  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
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 29 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL180945

>  <PubChem CID>
44390022

>  <Formula>
C23H24N2O4

>  <Molecular Weight>
392.455000

>  <IUPAC Name>
1-(4-benzylnaphthalen-1-yl)piperazine;oxalic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCN1)C2=CC=C(C3=CC=CC=C32)CC4=CC=CC=C4.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
C1CN(CCN1)C2=CC=C(C3=CC=CC=C32)CC4=CC=CC=C4.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C21H22N2.C2H2O4/c1-2-6-17(7-3-1)16-18-10-11-21(23-14-12-22-13-15-23)20-9-5-4-8-19(18)20;3-1(4)2(5)6/h1-11,22H,12-16H2;(H,3,4)(H,5,6)

>  <InChI Key>
AJNBAJOZMNCQBZ-UHFFFAOYSA-N

