
 CHEMBL3798917

 65 66  0  0  0  0  0  0  0  0999 V2000
    1.2826    0.7983    2.1695 C   0  0  0  0  0
    2.6200    0.5933    1.5241 C   0  0  0  0  0
    2.8113    0.9114    0.1747 C   0  0  0  0  0
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    4.9468   -0.0835    1.6842 C   0  0  0  0  0
    3.6926    0.0946    2.2755 C   0  0  0  0  0
    6.4576    0.1307   -0.2698 N   0  0  0  0  0
    6.9081    1.2711   -1.0859 C   0  0  0  0  0
    6.9632    2.5566   -0.2292 C   0  0  0  0  0
    7.0764    3.7984   -1.0251 N   0  0  0  0  0
    8.2515    3.8149   -1.9229 C   0  0  0  0  0
    8.2737    5.1127   -2.7407 C   0  0  0  0  0
    8.3398    6.3301   -1.8027 C   0  0  0  0  0
    7.1141    6.2820   -0.8827 C   0  0  0  0  0
    7.0903    4.9597   -0.1035 C   0  0  0  0  0
    9.5033    6.2860   -0.9945 O   0  0  0  0  0
   10.6236    6.8274   -1.6624 C   0  0  0  0  0
   11.8433    6.6453   -0.8086 C   0  0  0  0  0
   12.1648    7.5012    0.0038 O   0  0  0  0  0
   12.5853    5.5262   -0.9356 O   0  0  0  0  0
    7.3253   -0.9269   -0.0288 C   0  0  0  0  0
    8.4937   -0.8240   -0.3745 O   0  0  0  0  0
    6.9212   -2.2411    0.5984 C   0  0  0  0  0
    5.5872   -2.7349    0.5734 C   0  0  0  0  0
    5.3255   -3.9711    1.1531 C   0  0  0  0  0
    6.2808   -4.7156    1.7142 C   0  0  0  0  0
    7.6075   -4.3096    1.7515 C   0  0  0  0  0
    7.9325   -3.0635    1.1820 C   0  0  0  0  0
    5.7432   -5.8428    2.1805 O   0  0  0  0  0
    4.3718   -5.8236    1.9044 C   0  0  0  0  0
    4.1591   -4.6088    1.2451 O   0  0  0  0  0
   -0.0649    0.3592   -2.3082 O   0  0  0  0  0
    2.4206   -2.8806   -1.6441 Cl  0  0  0  0  0
    0.5390    1.2003    1.4481 H   0  0  0  0  0
    1.3826    1.5225    3.0054 H   0  0  0  0  0
    0.9046   -0.1675    2.5636 H   0  0  0  0  0
    1.9947    1.3023   -0.4189 H   0  0  0  0  0
    4.1699    1.0051   -1.4590 H   0  0  0  0  0
    5.7678   -0.4415    2.2919 H   0  0  0  0  0
    3.5588   -0.1431    3.3235 H   0  0  0  0  0
    7.9082    1.1009   -1.5339 H   0  0  0  0  0
    6.2194    1.4119   -1.9408 H   0  0  0  0  0
    6.0152    2.6361    0.3437 H   0  0  0  0  0
    7.7924    2.4654    0.5088 H   0  0  0  0  0
    8.1888    2.9881   -2.6591 H   0  0  0  0  0
    9.1937    3.7042   -1.3406 H   0  0  0  0  0
    9.1314    5.1005   -3.4426 H   0  0  0  0  0
    7.3461    5.1716   -3.3534 H   0  0  0  0  0
    8.2809    7.2791   -2.3865 H   0  0  0  0  0
    7.1360    7.1375   -0.1726 H   0  0  0  0  0
    6.1855    6.3606   -1.4902 H   0  0  0  0  0
    7.9747    4.9068    0.5725 H   0  0  0  0  0
    6.1765    4.9574    0.5318 H   0  0  0  0  0
   10.4834    7.9162   -1.8400 H   0  0  0  0  0
   10.8194    6.3009   -2.6207 H   0  0  0  0  0
   13.3729    5.3875   -0.3906 H   0  0  0  0  0
    4.7764   -2.2033    0.1058 H   0  0  0  0  0
    8.3686   -4.9341    2.2012 H   0  0  0  0  0
    8.9644   -2.7364    1.2015 H   0  0  0  0  0
    4.0975   -6.6734    1.2442 H   0  0  0  0  0
    3.7869   -5.8583    2.8480 H   0  0  0  0  0
   -0.5969    0.8888   -1.6624 H   0  0  0  0  0
    0.3763   -0.3343   -1.7561 H   0  0  0  0  0
    1.5300   -3.3684   -0.7164 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  4  5  2  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 40  1  0  0  0
  7 41  1  0  0  0
  8 22  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 10 45  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
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 13 14  1  0  0  0
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 19 20  2  0  0  0
 21 57  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 29  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 58  1  0  0  0
 26 32  1  0  0  0
 26 27  2  0  0  0
 27 30  1  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 28 59  1  0  0  0
 29 60  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 61  1  0  0  0
 31 62  1  0  0  0
 33 63  1  0  0  0
 33 64  1  0  0  0
 34 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3798917

>  <PubChem CID>
127047381

>  <Formula>
C24H31ClN2O7

>  <Molecular Weight>
494.969000

>  <IUPAC Name>
2-[1-[2-[N-(1,3-benzodioxole-5-carbonyl)-4-methylanilino]ethyl]piperidin-4-yl]oxyacetic acid;hydrate;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=CC=C(C=C1)N(CCN2CCC(CC2)OCC(=O)O)C(=O)C3=CC4=C(C=C3)OCO4.O.Cl

>  <Isomeric SMILES>
CC1=CC=C(C=C1)N(CCN2CCC(CC2)OCC(=O)O)C(=O)C3=CC4=C(C=C3)OCO4.O.Cl

>  <InChI Std. ID>
InChI=1S/C24H28N2O6.ClH.H2O/c1-17-2-5-19(6-3-17)26(24(29)18-4-7-21-22(14-18)32-16-31-21)13-12-25-10-8-20(9-11-25)30-15-23(27)28;;/h2-7,14,20H,8-13,15-16H2,1H3,(H,27,28);1H;1H2

>  <InChI Key>
GHJOTLLQCTXWNP-UHFFFAOYSA-N

