
 CHEMBL3561545

 49 51  0  0  0  0  0  0  0  0999 V2000
    0.8244   -0.1190    0.6325 C   0  0  0  0  0
    2.2507   -0.1123    0.1925 C   0  0  0  0  0
    3.0571    1.0027    0.0901 C   0  0  0  0  0
    4.3717    0.5906   -0.2264 C   0  0  0  0  0
    4.3230   -0.7968   -0.3672 C   0  0  0  0  0
    3.0244   -1.2396   -0.0838 N   0  0  0  0  0
    2.5674   -2.5979   -0.0846 C   0  0  0  0  0
    1.2935   -2.9185   -0.5689 C   0  0  0  0  0
    0.8592   -4.2414   -0.5578 C   0  0  0  0  0
    1.6729   -5.2633   -0.0878 C   0  0  0  0  0
    2.9441   -4.9568    0.3897 C   0  0  0  0  0
    3.3873   -3.6289    0.4003 C   0  0  0  0  0
   -0.3642   -4.5337   -1.0188 F   0  0  0  0  0
    5.4260   -1.6875   -0.8534 C   0  0  0  0  0
    5.5637    1.4367   -0.4175 C   0  0  0  0  0
    6.7000    0.9668   -0.3428 O   0  0  0  0  0
    5.3723    2.9024   -0.7707 C   0  0  0  0  0
    5.0046    3.9455    0.6751 S   0  0  0  0  0
    6.5489    3.8079    1.5449 C   0  0  0  0  0
    7.6241    4.6369    1.2248 C   0  0  0  0  0
    8.8355    4.5130    1.9137 C   0  0  0  0  0
    8.9852    3.5628    2.9322 C   0  0  0  0  0
    7.8996    2.7499    3.2582 C   0  0  0  0  0
    6.6865    2.8757    2.5728 C   0  0  0  0  0
   10.2433    3.4861    3.5639 N   0  0  0  0  0
   10.6204    2.6322    4.5846 C   0  0  0  0  0
    9.9153    1.8113    5.1610 O   0  0  0  0  0
   12.0591    2.8243    4.9950 C   0  0  0  0  0
    0.5953    0.7960    1.1908 H   0  0  0  0  0
    0.6014   -0.9585    1.2969 H   0  0  0  0  0
    0.1543   -0.1429   -0.2321 H   0  0  0  0  0
    2.7165    2.0139    0.2782 H   0  0  0  0  0
    0.6318   -2.1770   -0.9999 H   0  0  0  0  0
    1.3119   -6.2868   -0.0964 H   0  0  0  0  0
    3.5894   -5.7480    0.7643 H   0  0  0  0  0
    4.3643   -3.4214    0.8288 H   0  0  0  0  0
    5.0488   -2.5401   -1.4249 H   0  0  0  0  0
    6.0269   -2.0478   -0.0128 H   0  0  0  0  0
    6.0918   -1.1498   -1.5359 H   0  0  0  0  0
    4.5567    2.9936   -1.4971 H   0  0  0  0  0
    6.2770    3.2667   -1.2706 H   0  0  0  0  0
    7.5322    5.3842    0.4406 H   0  0  0  0  0
    9.6572    5.1683    1.6372 H   0  0  0  0  0
    7.9602    1.9976    4.0382 H   0  0  0  0  0
    5.8597    2.2247    2.8472 H   0  0  0  0  0
   10.9470    4.1280    3.2229 H   0  0  0  0  0
   12.6683    3.1867    4.1622 H   0  0  0  0  0
   12.4710    1.8648    5.3210 H   0  0  0  0  0
   12.1040    3.5413    5.8187 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  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  4 15  1  0  0  0
  5  6  1  0  0  0
  5 14  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 11 12  2  0  0  0
 11 35  1  0  0  0
 12 36  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 21 22  2  0  0  0
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 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 44  1  0  0  0
 24 45  1  0  0  0
 25 26  1  0  0  0
 25 46  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 47  1  0  0  0
 28 48  1  0  0  0
 28 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3561545

>  <PubChem CID>
24382981

>  <Formula>
C22H21FN2O2S

>  <Molecular Weight>
396.480000

>  <IUPAC Name>
N-[4-[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide

>  <XlogP>
4.300

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC(=C(N1C2=CC(=CC=C2)F)C)C(=O)CSC3=CC=C(C=C3)NC(=O)C

>  <Isomeric SMILES>
CC1=CC(=C(N1C2=CC(=CC=C2)F)C)C(=O)CSC3=CC=C(C=C3)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C22H21FN2O2S/c1-14-11-21(15(2)25(14)19-6-4-5-17(23)12-19)22(27)13-28-20-9-7-18(8-10-20)24-16(3)26/h4-12H,13H2,1-3H3,(H,24,26)

>  <InChI Key>
JOIHRJCYZWQSEI-UHFFFAOYSA-N

