73674
 OpenBabel05082101102D

 38 39  0  0  0  0  0  0  0  0999 V2000
    3.0000    1.4806    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.0194    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5032    3.4285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9680    1.7812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -1.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -2.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090    3.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910    3.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    4.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7601    2.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -4.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4543    3.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013    2.8768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    0.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356    4.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -1.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9781   -4.0194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -4.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2181   -4.0194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2627    2.5298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0439    2.9279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6459    3.7091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8862   -2.0564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331   -1.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5062   -0.9825    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  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  5 19  1  0  0  0  0
  5 24  1  0  0  0  0
  6 18  2  0  0  0  0
  7 19  2  0  0  0  0
  8 22  1  0  0  0  0
  8 25  1  0  0  0  0
  9 18  1  0  0  0  0
  9 27  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 10 29  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  2  0  0  0  0
 12 20  2  0  0  0  0
 12 22  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 17 28  1  0  0  0  0
 21 23  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
73674

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
597

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuABgAAAAAAAAAAAAAAAAASAAAAAsAAAAAAAAAAAB4AAAHgQQQAAACACF0wKzGYbIFAqsACLyPHBDgJkkCLBJiBkQCMiILjKgPBiAEQAswQMoqQaIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylate

>  <PUBCHEM_IUPAC_CAS_NAME>
3-[[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]-oxomethyl]sulfamoyl]-2-thiophenecarboxylic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylate

>  <PUBCHEM_IUPAC_NAME>
methyl 3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(4-methoxy-6-methyl-s-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19)

>  <PUBCHEM_IUPAC_INCHIKEY>
AHTPATJNIAFOLR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.6

>  <PUBCHEM_EXACT_MASS>
387.030726

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H13N5O6S2

>  <PUBCHEM_MOLECULAR_WEIGHT>
387.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=C(SC=C2)C(=O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=C(SC=C2)C(=O)OC

>  <PUBCHEM_CACTVS_TPSA>
186

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
387.030726

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <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  20  8
11  21  8
12  20  8
12  22  8
13  21  8
13  22  8
14  15  8
14  16  8
16  17  8
2  15  8
2  17  8

$$$$
