
 CHEMBL3355956

 69 73  0  0  0  0  0  0  0  0999 V2000
    4.7531    4.5853   -0.1918 C   0  0  0  0  0
    4.0116    3.7619    0.8546 C   0  0  0  0  0
    3.2158    2.6285    0.2508 C   0  0  0  0  0
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    9.9835   -2.6351   -1.5108 C   0  0  0  0  0
   10.6566   -4.3086   -1.2319 S   0  0  0  0  0
   12.3741   -3.9712   -1.5516 C   0  0  0  0  0
   13.2225   -3.5991   -0.5023 C   0  0  0  0  0
   14.5714   -3.3414   -0.7519 C   0  0  0  0  0
   15.0646   -3.4626   -2.0459 C   0  0  0  0  0
   14.2352   -3.8395   -3.0960 C   0  0  0  0  0
   12.8861   -4.0975   -2.8478 C   0  0  0  0  0
   16.3583   -3.2151   -2.2842 F   0  0  0  0  0
    5.2343    5.4471    0.2818 H   0  0  0  0  0
    4.0867    4.9553   -0.9760 H   0  0  0  0  0
    5.5363    4.0020   -0.6848 H   0  0  0  0  0
    3.3864    4.4164    1.4682 H   0  0  0  0  0
    4.7413    3.3457    1.5608 H   0  0  0  0  0
   -2.0837    3.8869    1.9627 H   0  0  0  0  0
    0.3942    6.9758    0.2836 H   0  0  0  0  0
    2.0360    5.2454   -0.3025 H   0  0  0  0  0
   -3.5843    6.9211    2.3824 H   0  0  0  0  0
   -0.7695    1.3055   -0.0827 H   0  0  0  0  0
    0.9828   -2.2333   -1.6855 H   0  0  0  0  0
    3.2177   -1.2799   -1.4545 H   0  0  0  0  0
    5.7062    1.8909    0.1777 H   0  0  0  0  0
    5.0009   -0.3216    1.3453 H   0  0  0  0  0
    6.6467    0.0592    0.8881 H   0  0  0  0  0
    6.3185   -2.1936    0.3036 H   0  0  0  0  0
    4.7934   -1.9252   -0.4234 H   0  0  0  0  0
    6.2926   -0.1875   -3.4007 H   0  0  0  0  0
    4.7612   -0.5614   -2.6999 H   0  0  0  0  0
    6.8059    1.4482   -1.6985 H   0  0  0  0  0
    5.2299    1.8078   -2.3753 H   0  0  0  0  0
    8.2153   -0.5571   -0.8606 H   0  0  0  0  0
    8.2290   -0.9248   -2.5810 H   0  0  0  0  0
    8.0393   -3.3724   -2.0905 H   0  0  0  0  0
    8.2010   -3.0236   -0.3646 H   0  0  0  0  0
   10.4220   -1.9454   -0.7819 H   0  0  0  0  0
   10.2617   -2.2995   -2.5156 H   0  0  0  0  0
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   15.2387   -3.0532    0.0538 H   0  0  0  0  0
   14.6434   -3.9348   -4.0968 H   0  0  0  0  0
   12.2406   -4.4015   -3.6690 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
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 32 37  1  0  0  0
 33 34  1  0  0  0
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 37 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3355956

>  <PubChem CID>
25024651

>  <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-3-carboxylic acid

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

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

>  <InChI Key>
YUCBOQQXHCEAOT-UHFFFAOYSA-N

