
 CHEMBL3355962

 69 73  0  0  0  0  0  0  0  0999 V2000
    4.8456    4.6695   -0.3969 C   0  0  0  0  0
    4.1586    3.8803    0.7102 C   0  0  0  0  0
    3.3150    2.7493    0.1701 C   0  0  0  0  0
    3.7758    1.5146   -0.3127 C   0  0  0  0  0
    2.6107    0.7319   -0.6099 C   0  0  0  0  0
    1.4911    1.4455   -0.1613 C   0  0  0  0  0
    1.9133    2.7280    0.2070 N   0  0  0  0  0
    1.0044    3.7970    0.5568 C   0  0  0  0  0
   -0.1884    3.4657    1.1154 N   0  0  0  0  0
   -1.0600    4.4474    1.4321 C   0  0  0  0  0
   -0.8095    5.7842    1.2211 C   0  0  0  0  0
    0.4064    6.1220    0.6362 C   0  0  0  0  0
    1.3159    5.1199    0.2819 C   0  0  0  0  0
    0.7760    7.5288    0.3609 C   0  0  0  0  0
    1.7621    7.8941   -0.2483 O   0  0  0  0  0
   -0.0861    8.4046    0.9001 O   0  0  0  0  0
    0.1977    0.8727   -0.2073 C   0  0  0  0  0
    0.0381   -0.4074   -0.7259 C   0  0  0  0  0
    1.1099   -1.1087   -1.2289 C   0  0  0  0  0
    2.3855   -0.5449   -1.1816 C   0  0  0  0  0
   -1.1832   -0.9553   -0.7602 F   0  0  0  0  0
    5.2538    1.1157   -0.3969 C   0  0  0  0  0
    5.6452   -0.1244    0.4171 C   0  0  0  0  0
    5.6923   -1.4331   -0.3685 C   0  0  0  0  0
    6.3380   -1.3549   -1.6831 N   0  0  0  0  0
    5.8242   -0.2436   -2.4902 C   0  0  0  0  0
    5.8546    1.1155   -1.8033 C   0  0  0  0  0
    7.8044   -1.3998   -1.6190 C   0  0  0  0  0
    8.2833   -2.8404   -1.3761 C   0  0  0  0  0
    9.8056   -2.9332   -1.3943 C   0  0  0  0  0
   10.3077   -4.6624   -1.0894 S   0  0  0  0  0
   12.0729   -4.4505   -1.1425 C   0  0  0  0  0
   12.7803   -4.1584    0.0302 C   0  0  0  0  0
   14.1654   -3.9991   -0.0113 C   0  0  0  0  0
   14.8357   -4.1379   -1.2209 C   0  0  0  0  0
   14.1471   -4.4372   -2.3909 C   0  0  0  0  0
   12.7615   -4.5973   -2.3515 C   0  0  0  0  0
   16.1654   -3.9836   -1.2595 F   0  0  0  0  0
    5.3494    5.5474    0.0206 H   0  0  0  0  0
    4.1402    5.0150   -1.1613 H   0  0  0  0  0
    5.6017    4.0682   -0.9106 H   0  0  0  0  0
    3.5826    4.5509    1.3528 H   0  0  0  0  0
    4.9255    3.4698    1.3790 H   0  0  0  0  0
   -1.9963    4.1115    1.8709 H   0  0  0  0  0
   -1.5468    6.5312    1.4933 H   0  0  0  0  0
    2.2209    5.4022   -0.2377 H   0  0  0  0  0
    0.2932    9.2825    0.6781 H   0  0  0  0  0
   -0.6813    1.3980    0.1444 H   0  0  0  0  0
    0.9585   -2.0947   -1.6570 H   0  0  0  0  0
    3.1955   -1.1180   -1.6094 H   0  0  0  0  0
    5.7844    1.9288    0.1176 H   0  0  0  0  0
    4.9885   -0.2429    1.2877 H   0  0  0  0  0
    6.6513    0.0469    0.8250 H   0  0  0  0  0
    6.1707   -2.1927    0.2597 H   0  0  0  0  0
    4.6838   -1.8260   -0.4965 H   0  0  0  0  0
    6.3775   -0.1789   -3.4362 H   0  0  0  0  0
    4.8010   -0.4704   -2.7996 H   0  0  0  0  0
    6.9055    1.4287   -1.7264 H   0  0  0  0  0
    5.3630    1.8625   -2.4384 H   0  0  0  0  0
    8.1993   -0.7214   -0.8536 H   0  0  0  0  0
    8.2306   -1.0749   -2.5770 H   0  0  0  0  0
    7.8633   -3.4916   -2.1550 H   0  0  0  0  0
    7.9134   -3.2072   -0.4121 H   0  0  0  0  0
   10.2334   -2.2918   -0.6167 H   0  0  0  0  0
   10.1968   -2.6108   -2.3649 H   0  0  0  0  0
   12.2577   -4.0597    0.9787 H   0  0  0  0  0
   14.7245   -3.7729    0.8913 H   0  0  0  0  0
   14.6921   -4.5485   -3.3227 H   0  0  0  0  0
   12.2249   -4.8410   -3.2659 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  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 46  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>
CHEMBL3355962

>  <PubChem CID>
118721202

>  <Formula>
C30H31F2N3O2S

>  <Molecular Weight>
535.654000

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

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC1=C(C2=C(N1C3=NC=CC(=C3)C(=O)O)C=C(C=C2)F)C4CCN(CC4)CCCSC5=CC=C(C=C5)F

>  <Isomeric SMILES>
CCC1=C(C2=C(N1C3=NC=CC(=C3)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(20-11-15-34(16-12-20)14-3-17-38-24-7-4-22(31)5-8-24)25-9-6-23(32)19-27(25)35(26)28-18-21(30(36)37)10-13-33-28/h4-10,13,18-20H,2-3,11-12,14-17H2,1H3,(H,36,37)

>  <InChI Key>
OVJKHLOCYYVIIT-UHFFFAOYSA-N

