24000844
  -OEChem-04252403052D

 43 46  0     0  0  0  0  0  0999 V2000
    8.0321   -0.0264    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9867    0.3970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8961    1.2437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2468    1.7726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    0.8862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518    0.5306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123   -1.4374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328   -1.2287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3534   -1.2958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183    0.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274   -0.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    0.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274   -0.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    0.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424   -1.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    1.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -1.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0547   -0.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7040   -0.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3307   -1.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6814   -0.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6361   -0.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6134    0.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0027   -1.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2854   -0.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9800   -1.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9188    1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    1.1225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -2.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1474    1.8862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    2.5062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9074    1.8862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940   -0.1068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -1.6910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1795   -1.0975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9385   -1.3409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1641   -1.8862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2194    0.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8134   -2.4151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8913   -0.5295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3967   -2.0721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0854    1.8341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 22  2  0  0  0  0
  3 28  1  0  0  0  0
  3 43  1  0  0  0  0
  4 28  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 19  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 38  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  2  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 21 25  2  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 25 40  1  0  0  0  0
 26 27  2  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24000844

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
594

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB/gAAHgQYCAAADAiF3wSz+P/MEgiqAyfyfACS1C9lErAd2CE4fNiIbvLA3dGU9Qhs3API2ae8yKCOAAAAQAACAAAAAACAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)thio]-1-oxoethyl]amino]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoic acid

> <PUBCHEM_IUPAC_NAME>
3-[[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanoylamino]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[[2-[(5-methyl-[1,2,4]triazin[5,6-b]indol-3-yl)thio]acetyl]amino]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H15N5O3S/c1-24-14-8-3-2-7-13(14)16-17(24)21-19(23-22-16)28-10-15(25)20-12-6-4-5-11(9-12)18(26)27/h2-9H,10H2,1H3,(H,20,25)(H,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
GRPTWTHXAPTZDC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
393.08956053

> <PUBCHEM_MOLECULAR_FORMULA>
C19H15N5O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
393.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=CC=CC=C2C3=C1N=C(N=N3)SCC(=O)NC4=CC=CC(=C4)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=CC=CC=C2C3=C1N=C(N=N3)SCC(=O)NC4=CC=CC(=C4)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
135

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.08956053

> <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  14  8
11  13  8
11  15  8
12  13  8
14  17  8
15  18  8
17  18  8
21  23  8
21  25  8
23  24  8
24  26  8
25  27  8
26  27  8
5  10  8
5  12  8
6  12  8
6  19  8
7  13  8
7  8  8
8  19  8

$$$$