
 CHEMBL426786

 63 66  0  0  0  0  0  0  0  0999 V2000
    2.1310   -0.1988    2.1911 C   0  0  0  0  0
    1.8825    1.2694    2.5024 C   0  0  0  0  0
    3.0903    2.1623    2.2130 C   0  0  0  0  0
    3.4534    2.2111    0.7304 C   0  0  0  0  0
    4.5833    3.0897    0.4697 N   0  0  0  0  0
    4.4606    4.4012    0.1042 C   0  0  0  0  0
    5.7225    4.9158   -0.1319 C   0  0  0  0  0
    6.6510    3.8568    0.1308 C   0  0  0  0  0
    8.0576    3.7527    0.0786 C   0  0  0  0  0
    8.6783    2.5411    0.4022 C   0  0  0  0  0
    7.9212    1.4365    0.7771 C   0  0  0  0  0
    6.5275    1.5100    0.8375 C   0  0  0  0  0
    5.9126    2.7292    0.5082 C   0  0  0  0  0
    6.0322    6.3229   -0.5809 C   0  0  0  0  0
    5.6396    7.3438    0.5003 C   0  0  0  0  0
    5.7082    8.7802   -0.0135 C   0  0  0  0  0
    4.9363    9.0021   -1.2463 N   0  0  0  0  0
    5.4378    8.1081   -2.3001 C   0  0  0  0  0
    5.3696    6.6257   -1.9373 C   0  0  0  0  0
    3.4843    8.8716   -1.0048 C   0  0  0  0  0
    2.6122    9.4752   -2.1169 C   0  0  0  0  0
    1.2406    9.2520   -1.7720 O   0  0  0  0  0
    0.2739    9.9820   -2.4081 C   0  0  0  0  0
    0.5405   10.9207   -3.4148 C   0  0  0  0  0
   -0.4964   11.6307   -4.0295 C   0  0  0  0  0
   -1.8177   11.4000   -3.6632 C   0  0  0  0  0
   -2.1036   10.4575   -2.6786 C   0  0  0  0  0
   -1.0666    9.7547   -2.0412 C   0  0  0  0  0
   -1.4905    8.7647   -1.0204 C   0  0  0  0  0
   -2.5290    8.1285   -1.0490 O   0  0  0  0  0
   -0.6680    8.7017    0.0408 O   0  0  0  0  0
    1.2790   -0.8026    2.5195 H   0  0  0  0  0
    3.0252   -0.5640    2.7060 H   0  0  0  0  0
    2.2580   -0.3650    1.1174 H   0  0  0  0  0
    1.6272    1.3629    3.5646 H   0  0  0  0  0
    1.0129    1.6208    1.9349 H   0  0  0  0  0
    3.9501    1.8199    2.8018 H   0  0  0  0  0
    2.8636    3.1775    2.5638 H   0  0  0  0  0
    2.6070    2.5809    0.1390 H   0  0  0  0  0
    3.7139    1.2232    0.3386 H   0  0  0  0  0
    3.4873    4.8691    0.0268 H   0  0  0  0  0
    8.6622    4.6065   -0.2115 H   0  0  0  0  0
    9.7617    2.4646    0.3598 H   0  0  0  0  0
    8.4183    0.5021    1.0267 H   0  0  0  0  0
    5.9456    0.6431    1.1327 H   0  0  0  0  0
    7.1170    6.4149   -0.7294 H   0  0  0  0  0
    6.3096    7.2374    1.3634 H   0  0  0  0  0
    4.6305    7.1419    0.8806 H   0  0  0  0  0
    5.3705    9.4701    0.7697 H   0  0  0  0  0
    6.7564    9.0485   -0.2007 H   0  0  0  0  0
    4.9056    8.2814   -3.2417 H   0  0  0  0  0
    6.4817    8.3742   -2.5141 H   0  0  0  0  0
    4.3225    6.3001   -1.9448 H   0  0  0  0  0
    5.8653    6.0392   -2.7220 H   0  0  0  0  0
    3.2231    9.4111   -0.0837 H   0  0  0  0  0
    3.1771    7.8355   -0.8201 H   0  0  0  0  0
    2.8056    8.9914   -3.0798 H   0  0  0  0  0
    2.8428   10.5446   -2.1783 H   0  0  0  0  0
    1.5504   11.1263   -3.7556 H   0  0  0  0  0
   -0.2665   12.3622   -4.8010 H   0  0  0  0  0
   -2.6230   11.9478   -4.1455 H   0  0  0  0  0
   -3.1399   10.2701   -2.4029 H   0  0  0  0  0
   -1.0941    8.0480    0.6307 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5 13  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 14  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
 10 11  2  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 12 13  2  0  0  0
 12 45  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 15 48  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 16 50  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  1  0  0  0
 18 51  1  0  0  0
 18 52  1  0  0  0
 19 53  1  0  0  0
 19 54  1  0  0  0
 20 21  1  0  0  0
 20 55  1  0  0  0
 20 56  1  0  0  0
 21 22  1  0  0  0
 21 57  1  0  0  0
 21 58  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 59  1  0  0  0
 25 26  2  0  0  0
 25 60  1  0  0  0
 26 27  1  0  0  0
 26 61  1  0  0  0
 27 28  2  0  0  0
 27 62  1  0  0  0
 28 29  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL426786

>  <PubChem CID>
9802248

>  <Formula>
C26H32N2O3

>  <Molecular Weight>
420.553000

>  <IUPAC Name>
2-[2-[4-(1-butylindol-3-yl)piperidin-1-yl]ethoxy]benzoic acid

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCN1C=C(C2=CC=CC=C21)C3CCN(CC3)CCOC4=CC=CC=C4C(=O)O

>  <Isomeric SMILES>
CCCCN1C=C(C2=CC=CC=C21)C3CCN(CC3)CCOC4=CC=CC=C4C(=O)O

>  <InChI Std. ID>
InChI=1S/C26H32N2O3/c1-2-3-14-28-19-23(21-8-4-6-10-24(21)28)20-12-15-27(16-13-20)17-18-31-25-11-7-5-9-22(25)26(29)30/h4-11,19-20H,2-3,12-18H2,1H3,(H,29,30)

>  <InChI Key>
NKNYSGLYIJGMTP-UHFFFAOYSA-N

