
 CHEMBL3560746

 53 55  0  0  0  0  0  0  0  0999 V2000
    1.3956    7.3587   -2.3033 C   0  0  0  0  0
    2.7983    6.9352   -2.7027 C   0  0  0  0  0
    3.6884    7.2910   -1.6450 O   0  0  0  0  0
    4.9203    6.7001   -1.6298 C   0  0  0  0  0
    5.7316    7.0567   -0.5525 C   0  0  0  0  0
    7.0030    6.4904   -0.3827 C   0  0  0  0  0
    7.4815    5.5345   -1.2825 C   0  0  0  0  0
    6.6641    5.1927   -2.3724 C   0  0  0  0  0
    5.4068    5.7853   -2.5570 C   0  0  0  0  0
    8.7335    4.8513   -1.0918 N   0  0  0  0  0
    9.3401    4.5113    0.1216 C   0  0  0  0  0
   10.3024    3.5534   -0.1452 C   0  0  0  0  0
   10.4131    3.3846   -1.5444 C   0  0  0  0  0
    9.5403    4.3152   -2.1056 C   0  0  0  0  0
    9.4705    4.7364   -3.5416 C   0  0  0  0  0
   11.3041    2.4726   -2.2840 C   0  0  0  0  0
   11.3870    2.5111   -3.5130 O   0  0  0  0  0
   12.1357    1.4622   -1.5099 C   0  0  0  0  0
   11.1252    0.0663   -0.9098 S   0  0  0  0  0
   10.6413   -0.6472   -2.4692 C   0  0  0  0  0
   11.5353   -1.4275   -3.2072 C   0  0  0  0  0
   11.1523   -1.9696   -4.4407 C   0  0  0  0  0
    9.8720   -1.7339   -4.9408 C   0  0  0  0  0
    8.9684   -0.9852   -4.1845 C   0  0  0  0  0
    9.3490   -0.4418   -2.9551 C   0  0  0  0  0
    9.3833   -2.2001   -6.1302 O   0  0  0  0  0
   10.3542   -2.5687   -7.1030 C   0  0  0  0  0
    8.9497    4.9838    1.4778 C   0  0  0  0  0
    0.6830    7.1492   -3.1065 H   0  0  0  0  0
    1.3601    8.4257   -2.0621 H   0  0  0  0  0
    1.0787    6.8165   -1.4055 H   0  0  0  0  0
    3.0996    7.4553   -3.6179 H   0  0  0  0  0
    2.7818    5.8543   -2.8759 H   0  0  0  0  0
    5.3687    7.7844    0.1711 H   0  0  0  0  0
    7.5931    6.8493    0.4508 H   0  0  0  0  0
    6.9531    4.4181   -3.0764 H   0  0  0  0  0
    4.8300    5.4823   -3.4240 H   0  0  0  0  0
   10.8727    3.0402    0.6197 H   0  0  0  0  0
    9.0061    5.7187   -3.6653 H   0  0  0  0  0
    8.9240    3.9978   -4.1361 H   0  0  0  0  0
   10.4780    4.8293   -3.9607 H   0  0  0  0  0
   12.6205    1.9547   -0.6616 H   0  0  0  0  0
   12.9371    1.0884   -2.1562 H   0  0  0  0  0
   12.5358   -1.6258   -2.8314 H   0  0  0  0  0
   11.8708   -2.5776   -4.9791 H   0  0  0  0  0
    7.9643   -0.8107   -4.5623 H   0  0  0  0  0
    8.6315    0.1501   -2.3923 H   0  0  0  0  0
    9.8298   -2.7469   -8.0468 H   0  0  0  0  0
   10.8578   -3.4989   -6.8217 H   0  0  0  0  0
   11.0775   -1.7633   -7.2709 H   0  0  0  0  0
    9.2008    6.0401    1.6076 H   0  0  0  0  0
    9.5063    4.4382    2.2495 H   0  0  0  0  0
    7.8859    4.8194    1.6764 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 36  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 14  1  0  0  0
 11 12  2  0  0  0
 11 28  1  0  0  0
 12 13  1  0  0  0
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 13 16  1  0  0  0
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 15 39  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 22 23  2  0  0  0
 22 45  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
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 28 52  1  0  0  0
 28 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3560746

>  <PubChem CID>
73058467

>  <Formula>
C23H25NO3S

>  <Molecular Weight>
395.517000

>  <IUPAC Name>
1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methoxyphenyl)sulfanylethanone

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCOC1=CC=C(C=C1)N2C(=CC(=C2C)C(=O)CSC3=CC=C(C=C3)OC)C

>  <Isomeric SMILES>
CCOC1=CC=C(C=C1)N2C(=CC(=C2C)C(=O)CSC3=CC=C(C=C3)OC)C

>  <InChI Std. ID>
InChI=1S/C23H25NO3S/c1-5-27-20-8-6-18(7-9-20)24-16(2)14-22(17(24)3)23(25)15-28-21-12-10-19(26-4)11-13-21/h6-14H,5,15H2,1-4H3

>  <InChI Key>
DOPDYPCGDJQNQD-UHFFFAOYSA-N

