
 CHEMBL2010853

 58 61  0  0  0  0  0  0  0  0999 V2000
    3.3788    0.8573   -0.2041 C   0  0  0  0  0
    2.1924    0.0003   -0.2315 N   0  0  0  0  0
    2.4086   -1.4546   -0.4672 C   0  0  0  0  0
    3.0962   -2.1305    0.7273 C   0  0  0  0  0
    3.2099   -3.6399    0.4959 C   0  0  0  0  0
    3.8812   -4.0068   -0.7566 N   0  0  0  0  0
    3.2701   -3.3221   -1.9155 C   0  0  0  0  0
    3.1376   -1.7973   -1.7758 C   0  0  0  0  0
    4.3886   -1.2512   -1.7719 F   0  0  0  0  0
    5.3489   -3.8215   -0.6699 C   0  0  0  0  0
    6.1218   -4.3857   -1.8443 C   0  0  0  0  0
    5.7736   -5.4405   -2.5534 N   0  0  0  0  0
    6.6906   -5.6663   -3.5631 C   0  0  0  0  0
    7.7684   -4.7783   -3.5984 C   0  0  0  0  0
    7.5946   -3.6349   -2.3242 S   0  0  0  0  0
    8.7863   -4.8815   -4.5628 C   0  0  0  0  0
    8.6925   -5.9062   -5.5083 C   0  0  0  0  0
    7.6216   -6.7897   -5.4828 C   0  0  0  0  0
    6.6171   -6.6911   -4.5246 C   0  0  0  0  0
    7.5549   -7.7603   -6.4040 F   0  0  0  0  0
    0.8775    0.4499   -0.1435 C   0  0  0  0  0
   -0.0707   -0.3252   -0.3281 O   0  0  0  0  0
    0.5683    1.8970    0.2264 C   0  0  0  0  0
    0.0125    2.1137    1.6262 C   0  0  0  0  0
   -0.2438    1.0677    2.5265 C   0  0  0  0  0
   -0.8209    1.3198    3.7754 C   0  0  0  0  0
   -1.1312    2.6313    4.1411 C   0  0  0  0  0
   -0.8852    3.6874    3.2648 C   0  0  0  0  0
   -0.3151    3.4260    2.0140 C   0  0  0  0  0
   -1.8890    2.9376    5.7166 S   0  0  0  0  0
   -2.0567    4.3707    5.8578 O   0  0  0  0  0
   -3.0184    2.0371    5.8318 O   0  0  0  0  0
   -0.6544    2.4335    6.8894 C   0  0  0  0  0
    3.1775    1.8678    0.1391 H   0  0  0  0  0
    3.7895    0.9206   -1.2136 H   0  0  0  0  0
    4.1259    0.4318    0.4707 H   0  0  0  0  0
    1.4235   -1.9306   -0.5478 H   0  0  0  0  0
    2.5164   -1.9455    1.6405 H   0  0  0  0  0
    4.0914   -1.7087    0.9013 H   0  0  0  0  0
    3.7126   -4.1074    1.3519 H   0  0  0  0  0
    2.2015   -4.0731    0.4825 H   0  0  0  0  0
    3.8162   -3.5532   -2.8360 H   0  0  0  0  0
    2.2688   -3.7480   -2.0579 H   0  0  0  0  0
    2.6043   -1.3810   -2.6377 H   0  0  0  0  0
    5.7149   -4.3602    0.2152 H   0  0  0  0  0
    5.6050   -2.7675   -0.5192 H   0  0  0  0  0
    9.6191   -4.1853   -4.5757 H   0  0  0  0  0
    9.4567   -6.0185   -6.2728 H   0  0  0  0  0
    5.7892   -7.3895   -4.5193 H   0  0  0  0  0
   -0.1955    2.2294   -0.4918 H   0  0  0  0  0
    1.4134    2.5640    0.0723 H   0  0  0  0  0
   -0.0347    0.0330    2.2620 H   0  0  0  0  0
   -1.0487    0.4868    4.4355 H   0  0  0  0  0
   -1.1504    4.7075    3.5300 H   0  0  0  0  0
   -0.1511    4.2563    1.3296 H   0  0  0  0  0
   -0.4626    1.3648    6.7754 H   0  0  0  0  0
   -1.0406    2.6312    7.8911 H   0  0  0  0  0
    0.2537    3.0133    6.7196 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2 21  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  3 37  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  7  1  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 10 46  1  0  0  0
 11 15  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 19  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 16 17  2  0  0  0
 16 47  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 19 49  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 23 51  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 52  1  0  0  0
 26 27  2  0  0  0
 26 53  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 54  1  0  0  0
 29 55  1  0  0  0
 30 33  1  0  0  0
 30 32  2  0  0  0
 30 31  2  0  0  0
 33 56  1  0  0  0
 33 57  1  0  0  0
 33 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2010853

>  <PubChem CID>
70687332

>  <Formula>
C23H25F2N3O3S2

>  <Molecular Weight>
493.588000

>  <IUPAC Name>
N-[(3S,4R)-3-fluoro-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]piperidin-4-yl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CN(C1CCN(CC1F)CC2=NC3=C(S2)C=CC(=C3)F)C(=O)CC4=CC=C(C=C4)S(=O)(=O)C

>  <Isomeric SMILES>
CN([C@@H]1CCN(C[C@@H]1F)CC2=NC3=C(S2)C=CC(=C3)F)C(=O)CC4=CC=C(C=C4)S(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C23H25F2N3O3S2/c1-27(23(29)11-15-3-6-17(7-4-15)33(2,30)31)20-9-10-28(13-18(20)25)14-22-26-19-12-16(24)5-8-21(19)32-22/h3-8,12,18,20H,9-11,13-14H2,1-2H3/t18-,20+/m0/s1

>  <InChI Key>
BKCLNIGTOQSNPO-AZUAARDMSA-N

