29924577
  -OEChem-04242412392D

 44 45  0     1  0  0  0  0  0999 V2000
    8.9282    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.0000    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
   11.5263   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4282   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4282    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7942    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 N   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
    4.5981   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.5000    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
   10.6603    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.5000    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
    5.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.1900    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
   10.6603    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9157   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3142   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0823   -3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7023   -2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    2.4631    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 11  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 20  1  0  0  0  0
  7 24  1  0  0  0  0
  7 27  1  0  0  0  0
  8 25  1  0  0  0  0
  8 28  1  0  0  0  0
  9 21  1  0  0  0  0
 10 15  1  0  0  0  0
 10 19  2  0  0  0  0
 11 21  2  3  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 34  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 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 23  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  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 39  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
M  CHG  1   9  -1
M  END
> <PUBCHEM_COMPOUND_CID>
29924577

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
645

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuABgAAAAAAAAAAAAAAAAAAAAAAAsWAAAAAAAAAAB4AAAHgQQQAAACADh0gY/lZbIFAKgADBnZHDK2HkxIqAJ2Dw+bJmMLeLE+dmEJChrgA7I6CYQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4,6-dimethoxypyrimidin-2-yl)-N'-[[3-[(S)-ethoxysulfinyl]-2-pyridyl]sulfonyl]carbamimidate

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4,6-dimethoxy-2-pyrimidinyl)-N'-[[3-[(S)-ethoxysulfinyl]-2-pyridinyl]sulfonyl]carbamimidate

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4,6-dimethoxypyrimidin-2-yl)-<I>N</I>&apos;-[3-[(<I>S</I>)-ethoxysulfinyl]pyridin-2-yl]sulfonylcarbamimidate

> <PUBCHEM_IUPAC_NAME>
N-(4,6-dimethoxypyrimidin-2-yl)-N'-[3-[(S)-ethoxysulfinyl]pyridin-2-yl]sulfonylcarbamimidate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4,6-dimethoxypyrimidin-2-yl)-N'-[3-[(S)-ethoxysulfinyl]pyridin-2-yl]sulfonyl-carbamimidate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4,6-dimethoxypyrimidin-2-yl)-N'-[[3-[(S)-ethoxysulfinyl]-2-pyridyl]sulfonyl]carbamimidate

> <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)/p-1/t27-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
URJYLLNGWZHWIC-MHZLTWQESA-M

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
430.04911521

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16N5O7S2-

> <PUBCHEM_MOLECULAR_WEIGHT>
430.4

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

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

> <PUBCHEM_CACTVS_TPSA>
193

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.04911521

> <PUBCHEM_TOTAL_CHARGE>
-1

> <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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
10  19  8
11  21  1
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

$$$$