
 CHEMBL3355960

 69 73  0  0  0  0  0  0  0  0999 V2000
    4.5697    4.6689   -0.6361 C   0  0  0  0  0
    3.8160    3.8718    0.4240 C   0  0  0  0  0
    3.1063    2.6782   -0.1676 C   0  0  0  0  0
    3.6896    1.4505   -0.5217 C   0  0  0  0  0
    2.6199    0.6039   -0.9689 C   0  0  0  0  0
    1.4163    1.2974   -0.7847 C   0  0  0  0  0
    1.7166    2.5924   -0.3435 N   0  0  0  0  0
    0.7079    3.6112   -0.1354 C   0  0  0  0  0
    0.9780    4.9596   -0.3366 C   0  0  0  0  0
   -0.0370    5.9018   -0.1586 C   0  0  0  0  0
   -1.3144    5.4800    0.1875 C   0  0  0  0  0
   -1.5268    4.1201    0.3441 C   0  0  0  0  0
   -0.5408    3.1980    0.2010 N   0  0  0  0  0
   -2.8843    3.5669    0.6493 C   0  0  0  0  0
   -3.1642    2.4153    0.9298 O   0  0  0  0  0
   -3.8609    4.4956    0.5446 O   0  0  0  0  0
    0.1747    0.6929   -1.1033 C   0  0  0  0  0
    0.1521   -0.6019   -1.6047 C   0  0  0  0  0
    1.3176   -1.3010   -1.8165 C   0  0  0  0  0
    2.5418   -0.7043   -1.5075 C   0  0  0  0  0
   -1.0215   -1.1708   -1.9112 F   0  0  0  0  0
    5.1883    1.1401   -0.4016 C   0  0  0  0  0
    5.5670   -0.0736    0.4559 C   0  0  0  0  0
    5.7786   -1.3852   -0.3003 C   0  0  0  0  0
    6.4672   -1.2839   -1.5904 N   0  0  0  0  0
    6.0027   -0.1758   -2.4248 C   0  0  0  0  0
    5.9586    1.1711   -1.7216 C   0  0  0  0  0
    7.9266   -1.3837   -1.4927 C   0  0  0  0  0
    8.3288   -2.8644   -1.4013 C   0  0  0  0  0
    9.8411   -3.0457   -1.4944 C   0  0  0  0  0
   10.2374   -4.8275   -1.4225 S   0  0  0  0  0
   11.9960   -4.7375   -1.6737 C   0  0  0  0  0
   12.8559   -4.6295   -0.5753 C   0  0  0  0  0
   14.2371   -4.5763   -0.7705 C   0  0  0  0  0
   14.7496   -4.6370   -2.0613 C   0  0  0  0  0
   13.9077   -4.7533   -3.1614 C   0  0  0  0  0
   12.5261   -4.8068   -2.9674 C   0  0  0  0  0
   16.0749   -4.5867   -2.2474 F   0  0  0  0  0
    5.4199    4.1039   -1.0302 H   0  0  0  0  0
    4.9602    5.5964   -0.2057 H   0  0  0  0  0
    3.9344    4.9285   -1.4887 H   0  0  0  0  0
    3.1348    4.5204    0.9796 H   0  0  0  0  0
    4.5292    3.5324    1.1850 H   0  0  0  0  0
    1.9361    5.3158   -0.6870 H   0  0  0  0  0
    0.1638    6.9587   -0.3173 H   0  0  0  0  0
   -2.1181    6.1974    0.3086 H   0  0  0  0  0
   -4.6756    3.9757    0.7130 H   0  0  0  0  0
   -0.7719    1.2063   -0.9771 H   0  0  0  0  0
    1.2798   -2.3046   -2.2262 H   0  0  0  0  0
    3.4304   -1.2799   -1.7194 H   0  0  0  0  0
    5.5977    1.9847    0.1678 H   0  0  0  0  0
    4.8359   -0.2257    1.2596 H   0  0  0  0  0
    6.5176    0.1611    0.9560 H   0  0  0  0  0
    6.3039   -2.0799    0.3671 H   0  0  0  0  0
    4.8177   -1.8776   -0.4525 H   0  0  0  0  0
    6.6246   -0.0900   -3.3253 H   0  0  0  0  0
    5.0111   -0.4134   -2.8169 H   0  0  0  0  0
    6.9918    1.4815   -1.5128 H   0  0  0  0  0
    5.5430    1.9277   -2.3978 H   0  0  0  0  0
    8.3185   -0.8117   -0.6430 H   0  0  0  0  0
    8.3989   -0.9711   -2.3933 H   0  0  0  0  0
    7.8459   -3.4144   -2.2209 H   0  0  0  0  0
    7.9636   -3.2963   -0.4618 H   0  0  0  0  0
   10.3405   -2.5307   -0.6674 H   0  0  0  0  0
   10.2150   -2.6332   -2.4375 H   0  0  0  0  0
   12.4573   -4.5943    0.4358 H   0  0  0  0  0
   14.9136   -4.4946    0.0741 H   0  0  0  0  0
   14.3304   -4.8078   -4.1594 H   0  0  0  0  0
   11.8697   -4.9097   -3.8284 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  2 43  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 22  1  0  0  0
  5 20  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 17  1  0  0  0
  7  8  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
 10 11  2  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 47  1  0  0  0
 17 18  2  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 49  1  0  0  0
 20 50  1  0  0  0
 22 27  1  0  0  0
 22 23  1  0  0  0
 22 51  1  0  0  0
 23 24  1  0  0  0
 23 52  1  0  0  0
 23 53  1  0  0  0
 24 25  1  0  0  0
 24 54  1  0  0  0
 24 55  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  1  0  0  0
 26 56  1  0  0  0
 26 57  1  0  0  0
 27 58  1  0  0  0
 27 59  1  0  0  0
 28 29  1  0  0  0
 28 60  1  0  0  0
 28 61  1  0  0  0
 29 30  1  0  0  0
 29 62  1  0  0  0
 29 63  1  0  0  0
 30 31  1  0  0  0
 30 64  1  0  0  0
 30 65  1  0  0  0
 31 32  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 66  1  0  0  0
 34 35  2  0  0  0
 34 67  1  0  0  0
 35 36  1  0  0  0
 35 38  1  0  0  0
 36 37  2  0  0  0
 36 68  1  0  0  0
 37 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3355960

>  <PubChem CID>
25024650

>  <Formula>
C30H31F2N3O2S

>  <Molecular Weight>
535.654000

>  <IUPAC Name>
6-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-2-carboxylic acid

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC1=C(C2=C(N1C3=CC=CC(=N3)C(=O)O)C=C(C=C2)F)C4CCN(CC4)CCCSC5=CC=C(C=C5)F

>  <Isomeric SMILES>
CCC1=C(C2=C(N1C3=CC=CC(=N3)C(=O)O)C=C(C=C2)F)C4CCN(CC4)CCCSC5=CC=C(C=C5)F

>  <InChI Std. ID>
InChI=1S/C30H31F2N3O2S/c1-2-26-29(20-13-16-34(17-14-20)15-4-18-38-23-10-7-21(31)8-11-23)24-12-9-22(32)19-27(24)35(26)28-6-3-5-25(33-28)30(36)37/h3,5-12,19-20H,2,4,13-18H2,1H3,(H,36,37)

>  <InChI Key>
RKONWZSIRONAFM-UHFFFAOYSA-N

