
 CHEMBL3355959

 75 79  0  0  0  0  0  0  0  0999 V2000
    2.3799   -0.5866    0.9191 C   0  0  0  0  0
    2.4029    0.2944   -0.3242 C   0  0  0  0  0
    2.7917    1.7256   -0.0325 C   0  0  0  0  0
    4.0751    2.2244    0.2323 C   0  0  0  0  0
    3.9657    3.6571    0.2475 C   0  0  0  0  0
    2.6424    3.9883   -0.0689 C   0  0  0  0  0
    1.9104    2.8045   -0.1472 N   0  0  0  0  0
    0.4872    2.7679   -0.3341 C   0  0  0  0  0
   -0.0701    3.7053   -1.1443 N   0  0  0  0  0
   -1.4075    3.6529   -1.3527 C   0  0  0  0  0
   -2.2368    2.7113   -0.7679 C   0  0  0  0  0
   -1.6621    1.7958    0.1119 C   0  0  0  0  0
   -0.2846    1.8215    0.3321 C   0  0  0  0  0
   -3.6625    2.5796   -1.1189 C   0  0  0  0  0
   -4.4363    1.8420   -0.5328 O   0  0  0  0  0
   -3.8948    3.2379   -2.2818 O   0  0  0  0  0
   -5.0025    2.7492   -3.0506 C   0  0  0  0  0
   -4.5018    1.6120   -3.9219 C   0  0  0  0  0
    2.2245    5.3346   -0.1784 C   0  0  0  0  0
    3.1509    6.3470    0.0290 C   0  0  0  0  0
    4.4561    6.0593    0.3622 C   0  0  0  0  0
    4.8639    4.7266    0.4783 C   0  0  0  0  0
    2.7634    7.6247   -0.0756 F   0  0  0  0  0
    5.3149    1.3479    0.4113 C   0  0  0  0  0
    6.4599    1.5966   -0.5795 C   0  0  0  0  0
    7.6019    2.4698   -0.0624 C   0  0  0  0  0
    8.0242    2.2021    1.3169 N   0  0  0  0  0
    6.8841    2.2006    2.2399 C   0  0  0  0  0
    5.7807    1.2211    1.8640 C   0  0  0  0  0
    8.8634    1.0051    1.4585 C   0  0  0  0  0
   10.2872    1.2590    0.9430 C   0  0  0  0  0
   11.1956    0.0742    1.2574 C   0  0  0  0  0
   12.8772    0.4054    0.6349 S   0  0  0  0  0
   13.6631   -1.0965    1.1754 C   0  0  0  0  0
   13.7134   -2.2057    0.3227 C   0  0  0  0  0
   14.3292   -3.3835    0.7455 C   0  0  0  0  0
   14.8951   -3.4468    2.0130 C   0  0  0  0  0
   14.8591   -2.3483    2.8684 C   0  0  0  0  0
   14.2432   -1.1703    2.4458 C   0  0  0  0  0
   15.4850   -4.5767    2.4182 F   0  0  0  0  0
    2.0190   -1.5874    0.6606 H   0  0  0  0  0
    1.7315   -0.1832    1.7010 H   0  0  0  0  0
    3.3763   -0.7001    1.3550 H   0  0  0  0  0
    1.4395    0.2326   -0.8382 H   0  0  0  0  0
    3.1205   -0.1252   -1.0410 H   0  0  0  0  0
   -1.7826    4.4065   -2.0406 H   0  0  0  0  0
   -2.2777    1.0481    0.6101 H   0  0  0  0  0
    0.1429    1.1267    1.0413 H   0  0  0  0  0
   -5.3552    3.5740   -3.6770 H   0  0  0  0  0
   -5.8358    2.4346   -2.4147 H   0  0  0  0  0
   -3.6650    1.9481   -4.5477 H   0  0  0  0  0
   -5.2955    1.2270   -4.5689 H   0  0  0  0  0
   -4.1177    0.7869   -3.3081 H   0  0  0  0  0
    1.2009    5.6032   -0.4112 H   0  0  0  0  0
    5.1595    6.8669    0.5378 H   0  0  0  0  0
    5.8895    4.5484    0.7635 H   0  0  0  0  0
    4.9762    0.3378    0.1467 H   0  0  0  0  0
    6.0784    2.0090   -1.5220 H   0  0  0  0  0
    6.8924    0.6197   -0.8384 H   0  0  0  0  0
    8.4470    2.3822   -0.7543 H   0  0  0  0  0
    7.3275    3.5217   -0.1453 H   0  0  0  0  0
    7.2278    1.9827    3.2590 H   0  0  0  0  0
    6.4739    3.2119    2.3086 H   0  0  0  0  0
    6.1605    0.2019    2.0173 H   0  0  0  0  0
    4.9370    1.3324    2.5571 H   0  0  0  0  0
    8.4221    0.1358    0.9564 H   0  0  0  0  0
    8.9466    0.7441    2.5216 H   0  0  0  0  0
   10.6851    2.1670    1.4149 H   0  0  0  0  0
   10.2739    1.4293   -0.1397 H   0  0  0  0  0
   10.8095   -0.8352    0.7842 H   0  0  0  0  0
   11.2400   -0.0923    2.3393 H   0  0  0  0  0
   13.2782   -2.1570   -0.6726 H   0  0  0  0  0
   14.3748   -4.2507    0.0929 H   0  0  0  0  0
   15.3125   -2.4176    3.8506 H   0  0  0  0  0
   14.2225   -0.3100    3.1128 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  3  1  0  0  0
  2 44  1  0  0  0
  2 45  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  5 22  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 19  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 46  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 47  1  0  0  0
 13 48  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 17 50  1  0  0  0
 18 51  1  0  0  0
 18 52  1  0  0  0
 18 53  1  0  0  0
 19 20  2  0  0  0
 19 54  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 55  1  0  0  0
 22 56  1  0  0  0
 24 29  1  0  0  0
 24 25  1  0  0  0
 24 57  1  0  0  0
 25 26  1  0  0  0
 25 58  1  0  0  0
 25 59  1  0  0  0
 26 27  1  0  0  0
 26 60  1  0  0  0
 26 61  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  1  0  0  0
 28 62  1  0  0  0
 28 63  1  0  0  0
 29 64  1  0  0  0
 29 65  1  0  0  0
 30 31  1  0  0  0
 30 66  1  0  0  0
 30 67  1  0  0  0
 31 32  1  0  0  0
 31 68  1  0  0  0
 31 69  1  0  0  0
 32 33  1  0  0  0
 32 70  1  0  0  0
 32 71  1  0  0  0
 33 34  1  0  0  0
 34 35  2  0  0  0
 34 39  1  0  0  0
 35 36  1  0  0  0
 35 72  1  0  0  0
 36 37  2  0  0  0
 36 73  1  0  0  0
 37 38  1  0  0  0
 37 40  1  0  0  0
 38 39  2  0  0  0
 38 74  1  0  0  0
 39 75  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3355959

>  <PubChem CID>
25024849

>  <Formula>
C32H35F2N3O2S

>  <Molecular Weight>
563.708000

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

>  <XlogP>
7.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

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

>  <InChI Std. ID>
InChI=1S/C32H35F2N3O2S/c1-3-28-31(22-14-17-36(18-15-22)16-5-19-40-26-10-7-24(33)8-11-26)27-12-9-25(34)20-29(27)37(28)30-13-6-23(21-35-30)32(38)39-4-2/h6-13,20-22H,3-5,14-19H2,1-2H3

>  <InChI Key>
WCDMZYLZUNFULY-UHFFFAOYSA-N

