24792386
  -OEChem-05082423252D

 44 47  0     0  0  0  0  0  0999 V2000
    8.9640    1.2437    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3404   -0.7043    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9773   -2.7763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0093    1.6671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4687    2.1563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6442    1.8007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2837   -0.1673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6426   -0.0257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2632    0.0414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9687    0.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2777    1.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9687    0.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6596    1.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6536   -0.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2931    1.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6741    0.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9960    1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6653    0.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9933   -0.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9413    1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0160   -0.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2987   -1.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2920    0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3146    0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3440   -1.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6267   -2.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493   -2.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4687    2.7763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4552   -0.7547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4778    2.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6020    1.1633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8998    0.7599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408    0.5165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8320   -0.6161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8266    0.2475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9046   -1.6381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0575   -0.0708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8165    0.1726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7380   -0.9522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8160   -2.8378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1312   -1.9586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940   -2.4334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688   -3.1705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 23  1  0  0  0  0
  2 16  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 24  2  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 29  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  2  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 24  1  0  0  0  0
  8 35  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 25  1  0  0  0  0
 21 36  1  0  0  0  0
 22 26  2  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 25 27  2  0  0  0  0
 25 40  1  0  0  0  0
 26 27  1  0  0  0  0
 26 41  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24792386

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
537

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQBAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB/gAAHwQYAAAADAzF3w6z9v7JlAiqAydydACS3C/hMrAdmaA+fJiMbuLE+duUtChs3hPI6CeQ0IIOIAAAAAACAABAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H16FN5O2S/c1-27-13-5-2-11(3-6-13)9-21-16(26)10-28-19-23-18-17(24-25-19)14-8-12(20)4-7-15(14)22-18/h2-8H,9-10H2,1H3,(H,21,26)(H,22,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
IZHDKVZBIBHZCQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
397.10087411

> <PUBCHEM_MOLECULAR_FORMULA>
C19H16FN5O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
397.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)CNC(=O)CSC2=NC3=C(C4=C(N3)C=CC(=C4)F)N=N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)CNC(=O)CSC2=NC3=C(C4=C(N3)C=CC(=C4)F)N=N2

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
397.10087411

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  11  8
10  12  8
10  14  8
11  15  8
12  13  8
14  16  8
15  17  8
16  17  8
19  21  8
19  22  8
21  25  8
22  26  8
25  27  8
26  27  8
5  11  8
5  13  8
6  13  8
6  20  8
7  12  8
7  9  8
9  20  8

$$$$