29924575
  -OEChem-04162408582D

 45 46  0     1  0  0  0  0  0999 V2000
    6.3301    1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2163   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8363   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842   -5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042   -3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  6  0  0  0
  2  6  2  0  0  0  0
  2 16  1  0  0  0  0
  3 21  1  0  0  0  0
  7 20  2  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 20  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  1  0  0  0  0
 12 22  1  0  0  0  0
 12 33  1  0  0  0  0
 13 22  1  0  0  0  0
 13 24  2  0  0  0  0
 14 22  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 21 23  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 26 39  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>
29924575

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
633

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuABgAAAAAAAAAAAAAAAAAAAAAAAsWAAAAAAAAAAB4AAAHgQQQAAACADh0gY/lZbIFAKoADBndHDK2HkxIqAJ2Dw+bJiMLeLE+dmEJChrgQ7I6CYQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl (R)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]pyridine-3-sulfinate

> <PUBCHEM_IUPAC_CAS_NAME>
(R)-2-[[[(4,6-dimethoxy-2-pyrimidinyl)amino]-oxomethyl]sulfamoyl]-3-pyridinesulfinic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl (<I>R</I>)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]pyridine-3-sulfinate

> <PUBCHEM_IUPAC_NAME>
ethyl (R)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]pyridine-3-sulfinate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl (R)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]pyridine-3-sulfinate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(R)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]pyridine-3-sulfinic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H17N5O7S2/c1-4-26-27(21)9-6-5-7-15-12(9)28(22,23)19-14(20)18-13-16-10(24-2)8-11(17-13)25-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20)/t27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
URJYLLNGWZHWIC-HHHXNRCGSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
431.05694025

> <PUBCHEM_MOLECULAR_FORMULA>
C14H17N5O7S2

> <PUBCHEM_MOLECULAR_WEIGHT>
431.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCO[S@@](=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC

> <PUBCHEM_CACTVS_TPSA>
186

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
431.05694025

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  15  8
11  19  8
13  22  8
13  24  8
14  22  8
14  25  8
15  16  8
16  17  8
17  18  8
18  19  8
2  3  6
24  26  8
25  26  8

$$$$