6414604
  -OEChem-05201308312D

 37 40  0     1  0  0  0  0  0999 V2000
    2.7357   -0.7549    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8086    3.7126    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    0.1088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6966   -0.6731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9196   -2.3682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4591   -0.3507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219   -2.0688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0731    0.1088    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4741   -1.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5731   -2.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5070    1.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6721   -1.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4496   -0.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3436   -2.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4793   -3.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5042    1.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9437    1.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2738   -3.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3353   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9381    1.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3776    2.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3748    2.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901   -1.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6892    0.1782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3010   -0.5351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8991   -1.9460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9176   -3.3818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8534    0.5722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3254    1.7896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7874   -3.6080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2866   -4.3307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5563    2.0318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0283    3.2492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.9761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5439   -1.8522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200   -1.8883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 22  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  2  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 16 20  1  0  0  0  0
 16 29  1  0  0  0  0
 17 21  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  2  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6414604

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
423

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7oQBAAAAAAAAAAAAAAAAAAAAAAAA8YIAABYAAAAAB0AAAHwQYAAAADAjhng6z1JbIFAiiAyRiZASS3C9hcqAdmKAtfJmObqLE+ZufuCjk2API6CewwKAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(4-fluorophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

> <PUBCHEM_IUPAC_CAS_NAME>
6-(4-fluorophenyl)-3-(methylthio)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

> <PUBCHEM_IUPAC_NAME>
6-(4-fluorophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-(4-fluorophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(4-fluorophenyl)-3-(methylthio)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H13FN4OS/c1-24-17-20-16-14(21-22-17)12-4-2-3-5-13(12)19-15(23-16)10-6-8-11(18)9-7-10/h2-9,15,19H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
UZAYWMVHLPASBR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
340.07941

> <PUBCHEM_MOLECULAR_FORMULA>
C17H13FN4OS

> <PUBCHEM_MOLECULAR_WEIGHT>
340.374723

> <PUBCHEM_OPENEYE_CAN_SMILES>
CSC1=NC2=C(C3=CC=CC=C3NC(O2)C4=CC=C(C=C4)F)N=N1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CSC1=NC2=C(C3=CC=CC=C3NC(O2)C4=CC=C(C=C4)F)N=N1

> <PUBCHEM_CACTVS_TPSA>
85.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.07941

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
11  16  8
11  17  8
12  13  8
14  18  8
15  19  8
16  20  8
17  21  8
18  19  8
20  22  8
21  22  8
5  12  8
5  7  8
6  13  8
6  23  8
7  23  8
8  11  3
9  10  8
9  14  8

$$$$