4170
 OpenBabel05082101102D

 40 42  0  0  1  0  0  0  0  0999 V2000
    3.4022    1.4642    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.5841    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9323   -1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9056   -1.4482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989    0.2799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7984   -0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9323    1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -1.0875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7984    0.9400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0663    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0663   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9323   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6644   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6644    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1724   -0.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1724    1.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -0.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6644   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663    0.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5304   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5304   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7984   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3964   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3964   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3353    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9323    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9744    0.9031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2013    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3544    1.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1796   -1.2146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1796    2.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5304    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5304   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4884   -1.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2614   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1084   -2.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9334   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9334   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405   -1.7075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 13 18  1  0  0  0  0
 13 20  2  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 32  1  0  0  0  0
 21 24  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  2  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4170

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
594

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACxQAAAHgYQQAAADArB2CQzwYPAAAKIAiVSUHDCABAlBwAIiJkIZsiIIDrB15GEIYholwLIyecYiACOBAQAgAICAIAICAEABAQBAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
7-chloro-2-methyl-3-(o-tolyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide

>  <PUBCHEM_IUPAC_CAS_NAME>
7-chloro-2-methyl-3-(2-methylphenyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide

>  <PUBCHEM_IUPAC_NAME_MARKUP>
7-chloro-2-methyl-3-(2-methylphenyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide

>  <PUBCHEM_IUPAC_NAME>
7-chloro-2-methyl-3-(2-methylphenyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-chloranyl-2-methyl-3-(2-methylphenyl)-4-oxidanylidene-1,2-dihydroquinazoline-6-sulfonamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-chloro-4-keto-2-methyl-3-(o-tolyl)-1,2-dihydroquinazoline-6-sulfonamide

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H16ClN3O3S/c1-9-5-3-4-6-14(9)20-10(2)19-13-8-12(17)15(24(18,22)23)7-11(13)16(20)21/h3-8,10,19H,1-2H3,(H2,18,22,23)

>  <PUBCHEM_IUPAC_INCHIKEY>
AQCHWTWZEMGIFD-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
4.1

>  <PUBCHEM_EXACT_MASS>
365.06009

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H16ClN3O3S

>  <PUBCHEM_MOLECULAR_WEIGHT>
365.8

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1NC2=CC(=C(C=C2C(=O)N1C3=CC=CC=C3C)S(=O)(=O)N)Cl

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1NC2=CC(=C(C=C2C(=O)N1C3=CC=CC=C3C)S(=O)(=O)N)Cl

>  <PUBCHEM_CACTVS_TPSA>
101

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
365.06009

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
10  11  8
10  16  8
11  15  8
13  18  8
13  20  8
15  17  8
16  19  8
17  19  8
18  21  8
20  23  8
21  24  8
23  24  8
9  14  3

$$$$
