
 SR-01000051804-2

 43 45  0  0  0  0  0  0  0  0999 V2000
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    2.8824    0.9680    0.5600 C   0  0  0  0  0
    4.1640    0.9113    0.0489 C   0  0  0  0  0
    4.0852    0.7663   -1.3629 C   0  0  0  0  0
    2.7312    0.8014   -1.6836 C   0  0  0  0  0
    2.0085    0.8422   -0.5037 N   0  0  0  0  0
    0.5442    0.8067   -0.3971 C   0  0  0  0  0
   -0.0559   -0.4740   -0.9321 C   0  0  0  0  0
    0.3709   -1.7279   -0.4683 C   0  0  0  0  0
   -0.1825   -2.9003   -0.9875 C   0  0  0  0  0
   -1.1730   -2.8342   -1.9646 C   0  0  0  0  0
   -1.6196   -1.5952   -2.4195 C   0  0  0  0  0
   -1.0702   -0.4221   -1.8999 C   0  0  0  0  0
    2.0969    0.7821   -3.0366 C   0  0  0  0  0
    5.1844    0.6250   -2.3322 C   0  0  0  0  0
    4.9966    0.1410   -3.4518 O   0  0  0  0  0
    6.5661    1.1071   -1.9429 C   0  0  0  0  0
    6.7079    2.8712   -2.3522 S   0  0  0  0  0
    8.3935    3.1260   -1.8824 C   0  0  0  0  0
    9.0893    4.0301   -2.5902 N   0  0  0  0  0
   10.3597    4.2442   -2.2041 C   0  0  0  0  0
   10.9480    3.5980   -1.1442 C   0  0  0  0  0
   10.1496    2.6943   -0.4860 C   0  0  0  0  0
    8.8747    2.4372   -0.8323 N   0  0  0  0  0
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    0.2536    0.9225    0.6507 H   0  0  0  0  0
    1.1533   -1.8010    0.2836 H   0  0  0  0  0
    0.1680   -3.8671   -0.6352 H   0  0  0  0  0
   -1.5942   -3.7472   -2.3761 H   0  0  0  0  0
   -2.3892   -1.5421   -3.1845 H   0  0  0  0  0
   -1.4266    0.5353   -2.2752 H   0  0  0  0  0
    1.9660   -0.2480   -3.3818 H   0  0  0  0  0
    2.7187    1.3142   -3.7637 H   0  0  0  0  0
    1.1267    1.2852   -3.0441 H   0  0  0  0  0
    7.3022    0.5301   -2.5137 H   0  0  0  0  0
    6.7521    0.9199   -0.8825 H   0  0  0  0  0
   10.9050    4.9771   -2.7914 H   0  0  0  0  0
   11.9693    3.7896   -0.8473 H   0  0  0  0  0
   10.5202    2.1341    0.3674 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
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  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  1  0  0  0
  7 29  1  0  0  0
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  9 10  1  0  0  0
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M  END

>  <Chemical Name>
SR-01000051804-2

>  <PubChem CID>
2100427

>  <Formula>
C19H19N3OS

>  <Molecular Weight>
337.441000

>  <IUPAC Name>
1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-pyrimidin-2-ylsulfanylethanone

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC(=C(N1CC2=CC=CC=C2)C)C(=O)CSC3=NC=CC=N3

>  <Isomeric SMILES>
CC1=CC(=C(N1CC2=CC=CC=C2)C)C(=O)CSC3=NC=CC=N3

>  <InChI Std. ID>
InChI=1S/C19H19N3OS/c1-14-11-17(18(23)13-24-19-20-9-6-10-21-19)15(2)22(14)12-16-7-4-3-5-8-16/h3-11H,12-13H2,1-2H3

>  <InChI Key>
AGKOKHVKNMPUPG-UHFFFAOYSA-N

