6400963
  -OEChem-05052407472D

 39 42  0     0  0  0  0  0  0999 V2000
    2.6720   -0.9822    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1767   -0.0697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523   -0.4252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9917   -2.3933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9712   -2.1846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9857   -0.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6767   -1.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3677   -0.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1767    0.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6767   -1.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3617   -2.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0011   -0.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0427    1.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822   -2.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7040   -1.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0484   -2.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0427    2.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9087    0.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493   -1.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9087    2.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7748    1.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7748    2.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9646    1.5129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5661    0.8226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1633   -2.9807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1859    0.1666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3100   -1.0627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5861   -3.3434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4615   -3.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5108   -2.5172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5058    2.7403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9087    0.3103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9087    3.5503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3117    1.1203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3117    2.7403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408   -1.3062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834   -2.1820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592   -2.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 23  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 11 14  2  0  0  0  0
 11 26  1  0  0  0  0
 12 15  2  0  0  0  0
 12 27  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  2  0  0  0  0
 18 33  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6400963

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
401

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB/gAAHAQIAAAADAjBHwSz8P8MEAiiAyZiZACS1C9hEqAd2CA4dJiIaOLA2dGUpAhoiALIyCcQgMAOCAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-benzyl-8-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole

> <PUBCHEM_IUPAC_CAS_NAME>
8-methyl-3-(methylthio)-5-(phenylmethyl)-[1,2,4]triazino[5,6-b]indole

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-benzyl-8-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole

> <PUBCHEM_IUPAC_NAME>
5-benzyl-8-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-methyl-3-methylsulfanyl-5-(phenylmethyl)-[1,2,4]triazino[5,6-b]indole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-benzyl-8-methyl-3-(methylthio)-[1,2,4]triazin[5,6-b]indole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16N4S/c1-12-8-9-15-14(10-12)16-17(19-18(23-2)21-20-16)22(15)11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
HKXVOEHFQHSAGU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
320.10956770

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16N4S

> <PUBCHEM_MOLECULAR_WEIGHT>
320.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1)N(C3=C2N=NC(=N3)SC)CC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1)N(C3=C2N=NC(=N3)SC)CC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
68.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.10956770

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
11  14  8
12  15  8
13  17  8
13  18  8
14  15  8
17  20  8
18  21  8
2  6  8
2  8  8
20  22  8
21  22  8
3  19  8
3  8  8
4  10  8
4  5  8
5  19  8
6  12  8
6  7  8
7  10  8
7  11  8
8  10  8

$$$$