2814476
  -OEChem-05251315362D

 39 42  0     1  0  0  0  0  0999 V2000
    3.8907    0.3443    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9158    0.5669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    0.1218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698   -3.4369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682   -0.6306    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.6682   -2.8776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899    1.9129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480    3.4820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6933   -0.8531    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2594   -1.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4500   -1.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698   -0.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4500   -2.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1133    1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6933   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3440   -0.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3802    1.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3440   -2.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0688    1.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2501   -1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2501   -2.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6027    2.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2914    2.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5583    3.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8981   -0.2679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747   -1.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747   -2.1406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545    0.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6832    0.4135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -0.4578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8062   -3.4820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3368   -0.0995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3368   -3.4087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5233    1.1923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7858   -0.9212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7858   -2.5870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8838    2.7717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6963    3.8736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  4 16  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 32  1  0  0  0  0
  8 18  2  0  0  0  0
  9 23  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 11 16  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 19  2  0  0  0  0
 15 18  1  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 33  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
 19 34  1  0  0  0  0
 20 24  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2814476

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
622

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7uABAAAAAAAAAAAAAAAAAAWAAAAAwYAAABYAAAFgB9AAAHgQUQAAACCjB1gQywbLQAAKpASVyUnDCABQhEgAomD04dJoIYLrA0ZGUIAxglIDIyAcQAAAAAAAAACAAASAAAAAAQAACQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(2,1,3-benzoxadiazol-4-ylsulfonyl)-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-(2,1,3-benzoxadiazol-4-ylsulfonyl)-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_NAME>
5-(2,1,3-benzoxadiazol-4-ylsulfonyl)-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(2,1,3-benzoxadiazol-4-ylsulfonyl)-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-benzofurazan-4-ylsulfonyl-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14N4O4S/c1-10-9-15(21)17-11-5-2-3-7-13(11)20(10)25(22,23)14-8-4-6-12-16(14)19-24-18-12/h2-8,10H,9H2,1H3,(H,17,21)

> <PUBCHEM_IUPAC_INCHIKEY>
CSDMHGPJVXBJIH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
358.073576

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14N4O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
358.37176

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC(=O)NC2=CC=CC=C2N1S(=O)(=O)C3=CC=CC4=NON=C43

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC(=O)NC2=CC=CC=C2N1S(=O)(=O)C3=CC=CC4=NON=C43

> <PUBCHEM_CACTVS_TPSA>
114

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.073576

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  3
12  14  8
12  17  8
14  19  8
15  18  8
15  20  8
17  21  8
18  23  8
19  22  8
20  24  8
21  22  8
23  25  8
24  25  8
5  8  8
5  9  8
8  18  8
9  23  8

$$$$