47491
  -OEChem-05072416532D

 35 36  0     0  0  0  0  0  0999 V2000
    4.7320    2.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9781   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2181   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8862   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5062   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  5 17  2  0  0  0  0
  6 21  1  0  0  0  0
  6 23  1  0  0  0  0
  7 17  1  0  0  0  0
  7 24  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  8 29  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
 10 19  2  0  0  0  0
 10 21  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 18 28  1  0  0  0  0
 20 22  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
47491

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
514

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuABEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgYQQAAACAKBUyIzEYbIFAKoACJiNHBCgBkgBaAJiBgQAoiIKCKBGxCAIAAogQIIiAcAAAAAAAAAAAAAAIAAAAAAAAABAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea

> <PUBCHEM_IUPAC_NAME>
1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-s-triazin-2-yl)urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H12ClN5O4S/c1-7-14-10(17-12(15-7)22-2)16-11(19)18-23(20,21)9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H2,14,15,16,17,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
VJYIFXVZLXQVHO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
357.0298527

> <PUBCHEM_MOLECULAR_FORMULA>
C12H12ClN5O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
357.77

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2Cl

> <PUBCHEM_CACTVS_TPSA>
132

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
357.0298527

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
81

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  19  8
10  21  8
11  20  8
11  21  8
12  13  8
12  14  8
13  15  8
14  16  8
15  18  8
16  18  8
9  19  8
9  20  8

$$$$