24792494
  -OEChem-05122413502D

 47 50  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
    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
   14.6741    0.0414    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
   14.9960    1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3404   -0.7043    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
    9.9413    1.0320    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
    8.2920    0.5032    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
    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
   14.8780   -1.1174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7535   -1.1667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8027   -0.2912    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
    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
    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
    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 19  1  0  0  0  0
  1 21  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 24  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 29  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 18  1  0  0  0  0
  7 24  1  0  0  0  0
  7 38  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 15  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
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 17 33  1  0  0  0  0
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 17 35  1  0  0  0  0
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 18 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 25  1  0  0  0  0
 22 41  1  0  0  0  0
 23 26  2  0  0  0  0
 23 42  1  0  0  0  0
 25 27  2  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
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 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24792494

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
531

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB/gAAHgQYAAAADAzF3waz9v7JlAiqAydydACS3C/hMrAdmaA+fJiMbuLE+duUtChs3hPI6CeQ0MIOKAACAAACAABQAAQAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H19N5O2S/c1-12-3-8-16-15(9-12)18-19(22-16)23-20(25-24-18)28-11-17(26)21-10-13-4-6-14(27-2)7-5-13/h3-9H,10-11H2,1-2H3,(H,21,26)(H,22,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
ZKWLVNNBWDIWGN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
393.12594604

> <PUBCHEM_MOLECULAR_FORMULA>
C20H19N5O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
393.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1)NC3=C2N=NC(=N3)SCC(=O)NCC4=CC=C(C=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1)NC3=C2N=NC(=N3)SCC(=O)NCC4=CC=C(C=C4)OC

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.12594604

> <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  15  8
11  12  8
13  14  8
14  16  8
15  16  8
20  22  8
20  23  8
22  25  8
23  26  8
25  27  8
26  27  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

$$$$