67593011
  -OEChem-04252405072D

 45 46  0     1  0  0  0  0  0999 V2000
    3.5000    2.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.5000    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0980    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6961   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9641   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9641   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0980   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0980   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5622   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8301   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174    2.2880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    1.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9630    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370    3.6761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630    3.0561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7690    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6951   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3670   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9630   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2522   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0991   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8722   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5201   -4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3670   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1401   -3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  2 10  1  0  0  0  0
  5 22  2  0  0  0  0
  6 39  1  0  0  0  0
  8 24  1  0  0  0  0
  8 27  1  0  0  0  0
  9 25  1  0  0  0  0
  9 28  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 11 17  1  0  0  0  0
 11 21  2  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 37  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  2  0  0  0  0
 14 23  2  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 26 38  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67593011

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
647

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuABgAAAAAAAAAAAAAAAAAAAAAAAsWAAAAAAAAAAB4AAAHgQQSAAACADF0ga/tZbIFIqoADJndHDCiCkxKrAJ2Dw+bJiMLeLk+dmEJChrhQ7o6CYQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[(3-ethylsulfonyl-2-pyridyl)-sulfino-carbamoyl]amino]-4,6-dimethoxy-pyrimidine

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[[(3-ethylsulfonyl-2-pyridinyl)-sulfinoamino]-oxomethyl]amino]-4,6-dimethoxypyrimidine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[(3-ethylsulfonylpyridin-2-yl)-sulfinocarbamoyl]amino]-4,6-dimethoxypyrimidine

> <PUBCHEM_IUPAC_NAME>
2-[[(3-ethylsulfonylpyridin-2-yl)-sulfinocarbamoyl]amino]-4,6-dimethoxypyrimidine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[(3-ethylsulfonylpyridin-2-yl)-sulfino-carbamoyl]amino]-4,6-dimethoxy-pyrimidine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[(3-esyl-2-pyridyl)-sulfino-carbamoyl]amino]-4,6-dimethoxy-pyrimidine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H17N5O7S2/c1-4-28(23,24)9-6-5-7-15-12(9)19(27(21)22)14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H,21,22)(H,16,17,18,20)

> <PUBCHEM_IUPAC_INCHIKEY>
YHLIQYDGKSLIHN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
431.05694025

> <PUBCHEM_MOLECULAR_FORMULA>
C14H17N5O7S2

> <PUBCHEM_MOLECULAR_WEIGHT>
431.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCS(=O)(=O)C1=C(N=CC=C1)N(C(=O)NC2=NC(=CC(=N2)OC)OC)S(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCS(=O)(=O)C1=C(N=CC=C1)N(C(=O)NC2=NC(=CC(=N2)OC)OC)S(=O)O

> <PUBCHEM_CACTVS_TPSA>
189

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
431.05694025

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
11  17  8
11  21  8
13  23  8
13  24  8
14  23  8
14  25  8
15  17  8
15  18  8
18  20  8
20  21  8
24  26  8
25  26  8

$$$$