
 CHEMBL3561788

 48 50  0  0  0  0  0  0  0  0999 V2000
    0.4428   -0.1736   -0.1817 C   0  0  0  0  0
    1.9332   -0.2492   -0.1925 C   0  0  0  0  0
    2.8197    0.8065   -0.2370 C   0  0  0  0  0
    4.1337    0.2923   -0.1649 C   0  0  0  0  0
    4.0033   -1.0916   -0.0493 C   0  0  0  0  0
    2.6567   -1.4472   -0.2364 N   0  0  0  0  0
    2.0831   -2.7317   -0.4201 C   0  0  0  0  0
    0.8014   -2.9869   -0.2533 N   0  0  0  0  0
    0.5396   -4.3169   -0.5451 C   0  0  0  0  0
    1.6348   -5.0364   -0.9811 C   0  0  0  0  0
    3.0191   -4.0331   -1.0070 S   0  0  0  0  0
   -0.8447   -4.8277   -0.3834 C   0  0  0  0  0
    5.0804   -2.0628    0.3243 C   0  0  0  0  0
    5.4061    1.0335   -0.1136 C   0  0  0  0  0
    6.4716    0.4819   -0.3958 O   0  0  0  0  0
    5.3981    2.4875    0.3322 C   0  0  0  0  0
    5.9056    2.6366    2.0823 S   0  0  0  0  0
    4.5099    1.8572    2.8657 C   0  0  0  0  0
    4.5675    0.5069    3.2124 C   0  0  0  0  0
    3.4483   -0.1285    3.7589 C   0  0  0  0  0
    2.2671    0.5844    3.9962 C   0  0  0  0  0
    2.2286    1.9444    3.6850 C   0  0  0  0  0
    3.3434    2.5777    3.1210 C   0  0  0  0  0
    1.1824   -0.1334    4.5395 N   0  0  0  0  0
   -0.0629    0.3566    4.8871 C   0  0  0  0  0
   -0.4472    1.5180    4.8112 O   0  0  0  0  0
   -0.9624   -0.7181    5.4445 C   0  0  0  0  0
    0.1121    0.8691   -0.1155 H   0  0  0  0  0
    0.0292   -0.6969    0.6860 H   0  0  0  0  0
    0.0202   -0.5920   -1.1004 H   0  0  0  0  0
    2.5200    1.8467   -0.2785 H   0  0  0  0  0
    1.6851   -6.0734   -1.2808 H   0  0  0  0  0
   -0.8480   -5.9105   -0.2209 H   0  0  0  0  0
   -1.4349   -4.6100   -1.2784 H   0  0  0  0  0
   -1.3306   -4.3564    0.4767 H   0  0  0  0  0
    4.6969   -2.8585    0.9702 H   0  0  0  0  0
    5.8632   -1.5728    0.9124 H   0  0  0  0  0
    5.5498   -2.4914   -0.5649 H   0  0  0  0  0
    4.4322    2.9692    0.1696 H   0  0  0  0  0
    6.1265    3.0275   -0.2826 H   0  0  0  0  0
    5.4718   -0.0705    3.0333 H   0  0  0  0  0
    3.5170   -1.1883    3.9885 H   0  0  0  0  0
    1.3415    2.5448    3.8609 H   0  0  0  0  0
    3.2821    3.6370    2.8834 H   0  0  0  0  0
    1.3404   -1.1210    4.6942 H   0  0  0  0  0
   -0.8332   -1.6570    4.8986 H   0  0  0  0  0
   -2.0063   -0.4077    5.3433 H   0  0  0  0  0
   -0.7307   -0.8717    6.5018 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  2  0  0  0
  4 14  1  0  0  0
  5  6  1  0  0  0
  5 13  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 12  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 12 33  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 20 21  2  0  0  0
 20 42  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 43  1  0  0  0
 23 44  1  0  0  0
 24 25  1  0  0  0
 24 45  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 46  1  0  0  0
 27 47  1  0  0  0
 27 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3561788

>  <PubChem CID>
9535142

>  <Formula>
C20H21N3O2S2

>  <Molecular Weight>
399.527000

>  <IUPAC Name>
N-[4-[2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC(=C(N1C2=NC(=CS2)C)C)C(=O)CSC3=CC=C(C=C3)NC(=O)C

>  <Isomeric SMILES>
CC1=CC(=C(N1C2=NC(=CS2)C)C)C(=O)CSC3=CC=C(C=C3)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C20H21N3O2S2/c1-12-10-27-20(21-12)23-13(2)9-18(14(23)3)19(25)11-26-17-7-5-16(6-8-17)22-15(4)24/h5-10H,11H2,1-4H3,(H,22,24)

>  <InChI Key>
JTDCETOEMIZIIQ-UHFFFAOYSA-N

