
 CHEMBL2030161

 64 67  0  0  0  0  0  0  0  0999 V2000
    4.1541   11.8937   -8.9239 C   0  0  0  0  0
    2.8517   11.5177   -9.6032 C   0  0  0  0  0
    1.7323   11.9821   -8.8348 O   0  0  0  0  0
    1.3375   11.1696   -7.8229 C   0  0  0  0  0
    1.8599   10.1090   -7.5129 O   0  0  0  0  0
    0.1723   11.7557   -7.1054 C   0  0  0  0  0
   -0.3348   11.0672   -5.9913 C   0  0  0  0  0
   -1.4127   11.5846   -5.2707 C   0  0  0  0  0
   -1.9588   12.8176   -5.6481 C   0  0  0  0  0
   -1.4725   13.4998   -6.7641 C   0  0  0  0  0
   -0.4092   12.9701   -7.4956 C   0  0  0  0  0
   -1.9385   10.9706   -4.1159 N   0  0  0  0  0
   -2.0375    9.6242   -3.7736 C   0  0  0  0  0
   -1.9803    8.3482   -4.8650 S   0  0  0  0  0
   -2.2946    9.4674   -2.3939 N   0  0  0  0  0
   -1.7195   10.4073   -1.4244 C   0  0  0  0  0
   -1.6558    9.8431   -0.0064 C   0  0  0  0  0
   -1.1054    8.3950    0.0663 C   0  0  0  0  0
   -1.8792    7.5053   -0.9582 C   0  0  0  0  0
   -2.8887    8.2638   -1.8131 C   0  0  0  0  0
    0.4664    8.2608   -0.0863 C   0  0  0  0  0
    1.1937    9.3034    0.7923 C   0  0  0  0  0
    1.7036   10.4956    0.2384 C   0  0  0  0  0
    2.3656   11.4388    1.0266 C   0  0  0  0  0
    2.5449   11.2043    2.3865 C   0  0  0  0  0
    2.0528   10.0337    2.9583 C   0  0  0  0  0
    1.3728    9.0973    2.1731 C   0  0  0  0  0
    1.0299    6.8402    0.1882 C   0  0  0  0  0
    0.2552    5.7683    0.6681 C   0  0  0  0  0
    0.8112    4.5000    0.8690 C   0  0  0  0  0
    2.1626    4.2818    0.6261 C   0  0  0  0  0
    2.9612    5.3317    0.1865 C   0  0  0  0  0
    2.4008    6.5927   -0.0355 C   0  0  0  0  0
    0.7710    8.5630   -1.4600 O   0  0  0  0  0
    5.0107   11.6089   -9.5415 H   0  0  0  0  0
    4.2483   11.4031   -7.9503 H   0  0  0  0  0
    4.1949   12.9738   -8.7401 H   0  0  0  0  0
    2.7885   10.4361   -9.7817 H   0  0  0  0  0
    2.7921   12.0080  -10.5803 H   0  0  0  0  0
    0.1542   10.1498   -5.6751 H   0  0  0  0  0
   -2.7887   13.2492   -5.0943 H   0  0  0  0  0
   -1.9210   14.4443   -7.0629 H   0  0  0  0  0
   -0.0409   13.5173   -8.3588 H   0  0  0  0  0
   -2.5595   11.5479   -3.5650 H   0  0  0  0  0
   -2.3457   11.3068   -1.4197 H   0  0  0  0  0
   -0.7245   10.7059   -1.7702 H   0  0  0  0  0
   -1.1084   10.5298    0.6459 H   0  0  0  0  0
   -2.6754    9.8318    0.4047 H   0  0  0  0  0
   -1.3624    8.0460    1.0768 H   0  0  0  0  0
   -1.1887    6.9770   -1.6245 H   0  0  0  0  0
   -2.4265    6.7257   -0.4143 H   0  0  0  0  0
   -3.3089    7.6036   -2.5761 H   0  0  0  0  0
   -3.7406    8.5866   -1.2019 H   0  0  0  0  0
    1.5885   10.6993   -0.8250 H   0  0  0  0  0
    2.7458   12.3504    0.5744 H   0  0  0  0  0
    3.0741   11.9306    2.9976 H   0  0  0  0  0
    2.2049    9.8444    4.0171 H   0  0  0  0  0
    1.0065    8.1888    2.6478 H   0  0  0  0  0
   -0.7984    5.8824    0.8998 H   0  0  0  0  0
    0.1836    3.6831    1.2152 H   0  0  0  0  0
    2.5929    3.2973    0.7867 H   0  0  0  0  0
    4.0221    5.1724    0.0133 H   0  0  0  0  0
    3.0492    7.3999   -0.3781 H   0  0  0  0  0
    0.8904    7.7219   -1.9329 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 11  2  0  0  0
 10 42  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
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 16 46  1  0  0  0
 17 18  1  0  0  0
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 17 48  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 18 49  1  0  0  0
 19 20  1  0  0  0
 19 50  1  0  0  0
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 20 52  1  0  0  0
 20 53  1  0  0  0
 21 34  1  0  0  0
 21 28  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
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 24 25  2  0  0  0
 24 55  1  0  0  0
 25 26  1  0  0  0
 25 56  1  0  0  0
 26 27  2  0  0  0
 26 57  1  0  0  0
 27 58  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 59  1  0  0  0
 30 31  2  0  0  0
 30 60  1  0  0  0
 31 32  1  0  0  0
 31 61  1  0  0  0
 32 33  2  0  0  0
 32 62  1  0  0  0
 33 63  1  0  0  0
 34 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2030161

>  <PubChem CID>
70687926

>  <Formula>
C28H30N2O3S

>  <Molecular Weight>
474.619000

>  <IUPAC Name>
ethyl 3-[[4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioyl]amino]benzoate

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C28H30N2O3S/c1-2-33-26(31)21-10-9-15-25(20-21)29-27(34)30-18-16-24(17-19-30)28(32,22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-15,20,24,32H,2,16-19H2,1H3,(H,29,34)

>  <InChI Key>
AEXOPXROZSKCGV-UHFFFAOYSA-N

