6402908
  -OEChem-05181318522D

 43 46  0     0  0  0  0  0  0999 V2000
    8.0321    0.3973    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9867    0.8207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    1.3099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518    0.9543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3534   -0.8721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123   -1.0137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328   -0.8050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274   -0.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183    0.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274   -0.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    0.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424   -1.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3307   -0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6361    0.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9800   -1.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -0.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0027   -1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6134    0.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2854   -0.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0547    0.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9641    1.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7040   -0.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6814   -0.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6520   -1.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    1.9299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -1.6011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    1.5462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8134   -1.9914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -1.2674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    0.3169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8027    1.0939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1641   -1.4625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8913   -0.1058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4232    1.4490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5474    1.4915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5049    0.6157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1795   -0.6738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9385   -0.9172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1929   -2.3465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0687   -2.3890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1112   -1.5132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  2  0  0  0  0
  5 14  1  0  0  0  0
  5 25  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 11  2  0  0  0  0
 12 17  1  0  0  0  0
 12 28  1  0  0  0  0
 13 18  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 23  1  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  2  0  0  0  0
 20 33  1  0  0  0  0
 21 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6402908

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
506

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB/gAAHgQYAAAADAiF3wCz8P7JkAiqAydydACS1C/hErAdmSAwdJiIaOLA2dGUpAhonALIyCcQgIAOQAAAQAACAACAAACAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2,5-dimethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2,5-dimethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylthio)acetamide

> <PUBCHEM_IUPAC_NAME>
N-(2,5-dimethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2,5-dimethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2,5-dimethylphenyl)-2-(5H-[1,2,4]triazin[5,6-b]indol-3-ylthio)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H17N5OS/c1-11-7-8-12(2)15(9-11)20-16(25)10-26-19-22-18-17(23-24-19)13-5-3-4-6-14(13)21-18/h3-9H,10H2,1-2H3,(H,20,25)(H,21,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
UQFOQQVUNWGYBI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
363.115381

> <PUBCHEM_MOLECULAR_FORMULA>
C19H17N5OS

> <PUBCHEM_MOLECULAR_WEIGHT>
363.43618

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)C)NC(=O)CSC2=NC3=C(C4=CC=CC=C4N3)N=N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)C)NC(=O)CSC2=NC3=C(C4=CC=CC=C4N3)N=N2

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
363.115381

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
12

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
12  17  8
13  18  8
14  15  8
14  19  8
15  20  8
16  19  8
16  21  8
17  18  8
20  21  8
3  11  8
3  9  8
4  11  8
4  22  8
6  10  8
6  7  8
7  22  8
8  10  8
8  12  8
8  9  8
9  13  8

$$$$