24792369
  -OEChem-05122406562D

 43 46  0     0  0  0  0  0  0999 V2000
    7.9866    1.2437    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3631   -0.7043    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0319    1.6671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4913    2.1563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6669    1.8007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3063   -0.1673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6653   -0.0257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2858    0.0414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9913    0.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3003    1.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9913    0.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6823    1.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6763   -0.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    1.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0160   -0.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6880    0.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6968    0.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0187    1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9640    1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3213   -1.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0386   -0.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6720   -2.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493   -2.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3666   -1.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3146    0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3373    0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4913    2.7763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4779   -0.7547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5005    2.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9224    0.7599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1634    0.5165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6246    1.1633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9273   -1.6381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493    0.2475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8546   -0.6161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8386   -2.8378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7607   -0.9522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0802   -0.0708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8392    0.1726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408   -2.3596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834   -3.2354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592   -3.1929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 25  1  0  0  0  0
  2 17  1  0  0  0  0
  3 26  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 28  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  2  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 26  1  0  0  0  0
  7 36  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 13 17  2  0  0  0  0
 13 29  1  0  0  0  0
 14 18  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 18 33  1  0  0  0  0
 20 23  1  0  0  0  0
 20 34  1  0  0  0  0
 21 24  2  0  0  0  0
 21 35  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 27  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 26  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24792369

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
518

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oQBAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB/gAAHwQYAAAADAjF3wyz8P7JkAiqAydydACS1C/hErAdmaA4dJiIaOLA2dGUpAhongLIyCcQgIAOQAAAAAACAACAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(p-tolylmethyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)thio]-N-[(4-methylphenyl)methyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(8-fluoro-5<I>H</I>-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-<I>N</I>-[(4-methylphenyl)methyl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(8-fluoranyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(8-fluoro-5H-[1,2,4]triazin[5,6-b]indol-3-yl)thio]-N-(4-methylbenzyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H16FN5OS/c1-11-2-4-12(5-3-11)9-21-16(26)10-27-19-23-18-17(24-25-19)14-8-13(20)6-7-15(14)22-18/h2-8H,9-10H2,1H3,(H,21,26)(H,22,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
NFQMWAJOOGFNFS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
381.10595949

> <PUBCHEM_MOLECULAR_FORMULA>
C19H16FN5OS

> <PUBCHEM_MOLECULAR_WEIGHT>
381.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)CNC(=O)CSC2=NC3=C(C4=C(N3)C=CC(=C4)F)N=N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)CNC(=O)CSC2=NC3=C(C4=C(N3)C=CC(=C4)F)N=N2

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
381.10595949

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
10  14  8
11  12  8
13  17  8
14  18  8
15  20  8
15  21  8
17  18  8
20  23  8
21  24  8
22  23  8
22  24  8
4  10  8
4  12  8
5  12  8
5  19  8
6  11  8
6  8  8
8  19  8
9  10  8
9  11  8
9  13  8

$$$$