
 CHEMBL2030159

 59 62  0  0  0  0  0  0  0  0999 V2000
    1.5766   -1.7450   -4.3995 C   0  0  0  0  0
    2.7344   -1.6120   -3.5825 O   0  0  0  0  0
    3.6298   -0.6550   -3.9758 C   0  0  0  0  0
    3.8296   -0.2335   -5.2908 C   0  0  0  0  0
    4.7935    0.7371   -5.5700 C   0  0  0  0  0
    5.5682    1.2769   -4.5402 C   0  0  0  0  0
    5.3955    0.8440   -3.2240 C   0  0  0  0  0
    4.4141   -0.1159   -2.9510 C   0  0  0  0  0
    6.1239    1.3690   -2.1330 N   0  0  0  0  0
    7.2033    2.2156   -2.1680 C   0  0  0  0  0
    7.2157    3.4721   -1.0555 S   0  0  0  0  0
    8.2440    1.8979   -3.0373 N   0  0  0  0  0
    8.5879    0.4823   -3.2414 C   0  0  0  0  0
    9.9219    0.2908   -3.9465 C   0  0  0  0  0
   11.0934    1.0353   -3.2631 C   0  0  0  0  0
   10.6485    2.4835   -2.8902 C   0  0  0  0  0
    9.2752    2.8613   -3.4430 C   0  0  0  0  0
   11.7599    0.2844   -2.0368 C   0  0  0  0  0
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   13.2276   -1.5980   -3.0248 C   0  0  0  0  0
   13.4588   -2.9382   -3.3518 C   0  0  0  0  0
   12.5055   -3.9071   -3.0494 C   0  0  0  0  0
   11.3315   -3.5409   -2.4047 C   0  0  0  0  0
   11.1114   -2.2050   -2.0565 C   0  0  0  0  0
   13.0446    0.9876   -1.5184 C   0  0  0  0  0
   13.4378    0.8525   -0.1717 C   0  0  0  0  0
   14.6269    1.4178    0.2980 C   0  0  0  0  0
   15.4686    2.1069   -0.5704 C   0  0  0  0  0
   15.1160    2.2380   -1.9084 C   0  0  0  0  0
   13.9174    1.6909   -2.3745 C   0  0  0  0  0
   10.7835    0.2960   -0.9764 O   0  0  0  0  0
    0.8866   -2.4237   -3.8891 H   0  0  0  0  0
    1.8201   -2.1910   -5.3685 H   0  0  0  0  0
    1.0695   -0.7820   -4.5238 H   0  0  0  0  0
    3.2628   -0.6508   -6.1159 H   0  0  0  0  0
    4.9432    1.0755   -6.5924 H   0  0  0  0  0
    6.2921    2.0495   -4.7831 H   0  0  0  0  0
    4.2584   -0.4707   -1.9338 H   0  0  0  0  0
    5.6125    1.3862   -1.2568 H   0  0  0  0  0
    7.8155    0.0047   -3.8476 H   0  0  0  0  0
    8.5803   -0.0168   -2.2662 H   0  0  0  0  0
   10.1256   -0.7731   -4.0846 H   0  0  0  0  0
    9.8259    0.6815   -4.9698 H   0  0  0  0  0
   11.8462    1.1126   -4.0581 H   0  0  0  0  0
   10.6279    2.6318   -1.8057 H   0  0  0  0  0
   11.3916    3.1944   -3.2713 H   0  0  0  0  0
    9.0119    3.8795   -3.1438 H   0  0  0  0  0
    9.2966    2.8678   -4.5393 H   0  0  0  0  0
   13.9971   -0.8770   -3.2847 H   0  0  0  0  0
   14.3849   -3.2227   -3.8432 H   0  0  0  0  0
   12.6814   -4.9460   -3.3168 H   0  0  0  0  0
   10.5796   -4.2903   -2.1713 H   0  0  0  0  0
   10.1803   -1.9485   -1.5536 H   0  0  0  0  0
   12.8280    0.2785    0.5244 H   0  0  0  0  0
   14.9074    1.3016    1.3422 H   0  0  0  0  0
   16.4023    2.5258   -0.2097 H   0  0  0  0  0
   15.7817    2.7519   -2.5980 H   0  0  0  0  0
   13.7078    1.7941   -3.4358 H   0  0  0  0  0
   10.9120    1.1097   -0.4615 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
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 31 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2030159

>  <PubChem CID>
17376722

>  <Formula>
C26H28N2O2S

>  <Molecular Weight>
432.582000

>  <IUPAC Name>
4-[hydroxy(diphenyl)methyl]-N-(3-methoxyphenyl)piperidine-1-carbothioamide

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC1=CC=CC(=C1)NC(=S)N2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O

>  <Isomeric SMILES>
COC1=CC=CC(=C1)NC(=S)N2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O

>  <InChI Std. ID>
InChI=1S/C26H28N2O2S/c1-30-24-14-8-13-23(19-24)27-25(31)28-17-15-22(16-18-28)26(29,20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-14,19,22,29H,15-18H2,1H3,(H,27,31)

>  <InChI Key>
BIKYNDCDUMNFSQ-UHFFFAOYSA-N

