24793614
  -OEChem-04232422562D

 44 47  0     0  0  0  0  0  0999 V2000
    7.8640    0.2078    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9773    1.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9094    0.6311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3687    1.1203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5443    0.7648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1838   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1632   -0.9946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5427   -1.0617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8687   -0.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1777    0.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8687   -0.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5597    0.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5537   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5742   -0.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1932    0.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8961   -0.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2405   -1.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8414   -0.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1920   -0.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5654   -0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2147   -0.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2600    0.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934   -1.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827    0.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9160   -1.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6107   -0.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3687    1.7403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3553   -1.7907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3779    1.3566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5020    0.1273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7781   -2.1534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6536   -2.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7028   -1.3272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9576   -1.1068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7166   -0.8634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320   -1.6521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6767    0.5614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0827   -2.1810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994   -1.8380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0048   -0.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1312    2.0838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    1.6091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688    0.8719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 24  1  0  0  0  0
  2 27  1  0  0  0  0
  3 21  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 18  2  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 18  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 37  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 15  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24793614

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
524

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB/gAAHgQYAAAADAyF3wKz9v7JlAiqAydydACS3C/hMrAdmSA2fJiMbuLE+duUtChu3BvI6CeQ0MMOCAACAgACAAAQAAQEAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H17N5O2S/c1-11-6-7-15-14(8-11)17-18(21-15)22-19(24-23-17)27-10-16(25)20-12-4-3-5-13(9-12)26-2/h3-9H,10H2,1-2H3,(H,20,25)(H,21,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
AFAUBHIKMMFCKK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
379.11029598

> <PUBCHEM_MOLECULAR_FORMULA>
C19H17N5O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
379.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1)NC3=C2N=NC(=N3)SCC(=O)NC4=CC(=CC=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1)NC3=C2N=NC(=N3)SCC(=O)NC4=CC(=CC=C4)OC

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
379.11029598

> <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  15  8
11  12  8
13  14  8
14  16  8
15  16  8
20  22  8
20  23  8
22  24  8
23  25  8
24  26  8
25  26  8
4  10  8
4  12  8
5  12  8
5  18  8
6  11  8
6  7  8
7  18  8
9  10  8
9  11  8
9  13  8

$$$$