2983935
  -OEChem-04252421022D

 52 55  0     0  0  0  0  0  0999 V2000
    7.7619   -3.0311    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.2377    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    0.4330    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.5285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    2.0665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    3.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.0407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.8254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.5156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144    1.9387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2211    2.8244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8244    3.6064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0424    3.2097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542   -0.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3445    0.2210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1419    2.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719    0.7621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9519    3.5680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3819    2.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719    3.5680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 23  1  0  0  0  0
  3 25  1  0  0  0  0
  4 18  2  0  0  0  0
  5 19  2  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  6 40  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  7 41  1  0  0  0  0
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  8 23  1  0  0  0  0
  9 23  2  0  0  0  0
  9 24  1  0  0  0  0
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 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
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 12 37  1  0  0  0  0
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 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
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 19 21  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 24  2  0  0  0  0
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 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 48  1  0  0  0  0
 28 30  2  0  0  0  0
 28 49  1  0  0  0  0
 29 31  2  0  0  0  0
 29 50  1  0  0  0  0
 30 31  1  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2983935

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
637

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABkAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAEgB8AAAHgYQAAAADArF3iS/kZbIEAisAzV3dACD0Kl3DbkJ2LGoRtiIaLrg3fHUJYhohgLozWcciMCOgAAAAAAAAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-benzylsulfanyl-5-chloro-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydrobenzothiophen-2-yl]pyrimidine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
5-chloro-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(phenylmethylthio)-4-pyrimidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-benzylsulfanyl-5-chloro-<I>N</I>-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrimidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
2-benzylsulfanyl-5-chloro-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrimidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-chloranyl-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(phenylmethylsulfanyl)pyrimidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(benzylthio)-5-chloro-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydrobenzothiophen-2-yl]pyrimidine-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21ClN4O2S2/c1-24-19(28)17-14-9-5-6-10-16(14)31-21(17)27-20(29)18-15(23)11-25-22(26-18)30-12-13-7-3-2-4-8-13/h2-4,7-8,11H,5-6,9-10,12H2,1H3,(H,24,28)(H,27,29)

> <PUBCHEM_IUPAC_INCHIKEY>
KPCICXTWJGTEAS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
472.0794460

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21ClN4O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
473.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNC(=O)C1=C(SC2=C1CCCC2)NC(=O)C3=NC(=NC=C3Cl)SCC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC(=O)C1=C(SC2=C1CCCC2)NC(=O)C3=NC(=NC=C3Cl)SCC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
138

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
472.0794460

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  15  8
13  16  8
16  17  8
2  15  8
2  17  8
21  22  8
22  24  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8
8  21  8
8  23  8
9  23  8
9  24  8

$$$$