13456556
 OpenBabel05082101102D

 33 33  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.1550    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.6550    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.0000    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.1550    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    3.8660    2.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    4.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120    4.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541    0.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7741    1.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -4.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369   -4.1550    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  5  1  0  0  0  0
  1  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  2  0  0  0  0
  7 12  2  0  0  0  0
  7 17  1  0  0  0  0
  8 13  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 11 15  2  0  0  0  0
 11 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  CHG  2   2   1   5  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
13456556

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
383

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsCBAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHAQQQAAACAiBVgAz0ZZIEAKgASRiZHDCgDkhAqAJmDgwZJiIKCLA2dGEJAhokAJIyCcQAAAAAAQAAAAAAAAACAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;(4-aminophenyl)sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide

>  <PUBCHEM_IUPAC_CAS_NAME>
sodium;(4-aminophenyl)sulfonyl-(4,6-dimethyl-2-pyrimidinyl)azanide

>  <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;(4-aminophenyl)sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide

>  <PUBCHEM_IUPAC_NAME>
sodium;(4-aminophenyl)sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;(4-aminophenyl)sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;(4,6-dimethylpyrimidin-2-yl)-sulfanilyl-azanide

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H13N4O2S.Na/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11;/h3-7H,13H2,1-2H3;/q-1;+1

>  <PUBCHEM_IUPAC_INCHIKEY>
NGIVTUVVBWOTNT-UHFFFAOYSA-N

>  <PUBCHEM_EXACT_MASS>
300.065691

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H13N4NaO2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
300.31

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=NC(=N1)[N-]S(=O)(=O)C2=CC=C(C=C2)N)C.[Na+]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=NC(=N1)[N-]S(=O)(=O)C2=CC=C(C=C2)N)C.[Na+]

>  <PUBCHEM_CACTVS_TPSA>
95.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.065691

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_NONSTANDARDBOND>
2  5  7

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  15  8
13  14  8
13  15  8
16  18  8
17  18  8
6  12  8
6  16  8
7  12  8
7  17  8
9  10  8
9  11  8

$$$$
