
 CHEMBL183706

 64 67  0  0  0  0  0  0  0  0999 V2000
    7.1586    0.4990   -5.1159 C   0  0  0  0  0
    6.0374    0.3184   -4.1115 C   0  0  0  0  0
    5.8959    1.5311   -3.3767 O   0  0  0  0  0
    4.9482    1.4058   -2.3120 C   0  0  0  0  0
    4.8551    2.7242   -1.5485 C   0  0  0  0  0
    6.0226    2.9607   -0.7099 N   0  0  0  0  0
    7.1374    3.6427   -1.1279 C   0  0  0  0  0
    8.0675    3.6492   -0.1079 C   0  0  0  0  0
    7.4474    2.9746    1.0014 C   0  0  0  0  0
    7.8671    2.6794    2.3173 C   0  0  0  0  0
    7.0187    1.9783    3.1798 C   0  0  0  0  0
    5.7627    1.5648    2.7511 C   0  0  0  0  0
    5.3199    1.8421    1.4543 C   0  0  0  0  0
    6.1772    2.5519    0.5968 C   0  0  0  0  0
    9.4679    4.2251   -0.1166 C   0  0  0  0  0
   10.2687    3.8907   -1.3849 C   0  0  0  0  0
   10.0664    4.8941   -2.5201 C   0  0  0  0  0
   10.2538    6.2934   -2.1195 N   0  0  0  0  0
    9.3334    6.6181   -1.0192 C   0  0  0  0  0
    9.4940    5.7246    0.2116 C   0  0  0  0  0
   11.6518    6.6565   -1.8092 C   0  0  0  0  0
   12.5941    6.5150   -3.0168 C   0  0  0  0  0
   13.8749    7.0684   -2.6974 O   0  0  0  0  0
   14.7703    7.1938   -3.7301 C   0  0  0  0  0
   14.5832    6.6160   -4.9946 C   0  0  0  0  0
   15.5033    6.8277   -6.0249 C   0  0  0  0  0
   16.6285    7.6144   -5.8064 C   0  0  0  0  0
   16.8439    8.1746   -4.5489 C   0  0  0  0  0
   15.9256    7.9624   -3.5045 C   0  0  0  0  0
   16.2106    8.5414   -2.1700 C   0  0  0  0  0
   15.9059    8.0958   -1.0814 O   0  0  0  0  0
   16.8966    9.6981   -2.2663 O   0  0  0  0  0
    7.2750   -0.3938   -5.7363 H   0  0  0  0  0
    8.1053    0.6953   -4.6010 H   0  0  0  0  0
    6.9646    1.3600   -5.7639 H   0  0  0  0  0
    6.2776   -0.5087   -3.4342 H   0  0  0  0  0
    5.0994    0.0972   -4.6313 H   0  0  0  0  0
    5.2429    0.5858   -1.6469 H   0  0  0  0  0
    3.9692    1.1741   -2.7470 H   0  0  0  0  0
    3.9748    2.7332   -0.8977 H   0  0  0  0  0
    4.7738    3.5726   -2.2380 H   0  0  0  0  0
    7.1783    4.0344   -2.1342 H   0  0  0  0  0
    8.8458    2.9951    2.6654 H   0  0  0  0  0
    7.3478    1.7556    4.1918 H   0  0  0  0  0
    5.1156    1.0190    3.4327 H   0  0  0  0  0
    4.3376    1.5128    1.1327 H   0  0  0  0  0
    9.9964    3.7190    0.7041 H   0  0  0  0  0
   10.0276    2.8816   -1.7430 H   0  0  0  0  0
   11.3352    3.8697   -1.1261 H   0  0  0  0  0
   10.7226    4.6348   -3.3580 H   0  0  0  0  0
    9.0599    4.7916   -2.9373 H   0  0  0  0  0
    9.4563    7.6689   -0.7279 H   0  0  0  0  0
    8.3033    6.5436   -1.3907 H   0  0  0  0  0
   10.4512    5.9599    0.6943 H   0  0  0  0  0
    8.7182    5.9771    0.9455 H   0  0  0  0  0
   12.0573    6.0808   -0.9691 H   0  0  0  0  0
   11.6858    7.7064   -1.4890 H   0  0  0  0  0
   12.1569    7.0521   -3.8675 H   0  0  0  0  0
   12.7246    5.4560   -3.2600 H   0  0  0  0  0
   13.7235    5.9917   -5.2168 H   0  0  0  0  0
   15.3355    6.3783   -7.0008 H   0  0  0  0  0
   17.3409    7.7859   -6.6102 H   0  0  0  0  0
   17.7370    8.7758   -4.3832 H   0  0  0  0  0
   16.9996    9.9760   -1.3315 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6 14  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 11 12  2  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 13 14  2  0  0  0
 13 46  1  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
 16 49  1  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 17 51  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 19 53  1  0  0  0
 20 54  1  0  0  0
 20 55  1  0  0  0
 21 22  1  0  0  0
 21 56  1  0  0  0
 21 57  1  0  0  0
 22 23  1  0  0  0
 22 58  1  0  0  0
 22 59  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 60  1  0  0  0
 26 27  2  0  0  0
 26 61  1  0  0  0
 27 28  1  0  0  0
 27 62  1  0  0  0
 28 29  2  0  0  0
 28 63  1  0  0  0
 29 30  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL183706

>  <PubChem CID>
11282005

>  <Formula>
C26H32N2O4

>  <Molecular Weight>
436.552000

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

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOCCN1C=C(C2=CC=CC=C21)C3CCN(CC3)CCOC4=CC=CC=C4C(=O)O

>  <Isomeric SMILES>
CCOCCN1C=C(C2=CC=CC=C21)C3CCN(CC3)CCOC4=CC=CC=C4C(=O)O

>  <InChI Std. ID>
InChI=1S/C26H32N2O4/c1-2-31-17-16-28-19-23(21-7-3-5-9-24(21)28)20-11-13-27(14-12-20)15-18-32-25-10-6-4-8-22(25)26(29)30/h3-10,19-20H,2,11-18H2,1H3,(H,29,30)

>  <InChI Key>
QSOACFIAXDGTQW-UHFFFAOYSA-N

