6148988
  -OEChem-05092407342D

 53 57  0     0  0  0  0  0  0999 V2000
    4.4389    2.7922    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3114   -3.7022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0435   -3.7022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0194    4.3222    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2875    4.3022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1775   -0.2022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1592    3.8122    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6605    2.6784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4857    1.2866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100    1.0674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9374   -2.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8435   -1.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0435   -1.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8435   -0.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9374   -0.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0435   -0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1775   -2.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3114   -1.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3114   -0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9259    0.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0541    1.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4175   -2.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1775   -3.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4175   -0.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5114   -1.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5114   -0.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0426    2.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1939    0.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    2.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3222    1.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3106    2.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5787    2.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4413    3.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5328   -2.7066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3310   -2.7158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0526   -2.3067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4544   -1.6169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4544   -0.7874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0526   -0.0977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592    1.1486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -2.8568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247    0.4524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757   -2.0351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5759    2.6385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757   -0.3693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2011    0.1924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7889    0.9862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3114   -4.3222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0462    3.7900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054    4.2590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8364    3.5182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827    1.9852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2 23  1  0  0  0  0
  2 49  1  0  0  0  0
  3 23  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6 16  2  0  0  0  0
  6 19  1  0  0  0  0
  7 29  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  2  0  0  0  0
 10 34  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 24  2  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 21 27  2  0  0  0  0
 21 28  1  0  0  0  0
 22 25  1  0  0  0  0
 22 42  1  0  0  0  0
 24 26  1  0  0  0  0
 24 43  1  0  0  0  0
 25 26  2  0  0  0  0
 25 44  1  0  0  0  0
 26 46  1  0  0  0  0
 27 29  1  0  0  0  0
 27 45  1  0  0  0  0
 28 30  2  0  0  0  0
 28 47  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 48  1  0  0  0  0
 33 50  1  0  0  0  0
 33 51  1  0  0  0  0
 33 52  1  0  0  0  0
 34 53  1  0  0  0  0
M  CHG  2   4  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
6148988

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
807

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAACx/AAAHgQMCAAADAiB3gQ32fccUgirAyTzbwCS0Ct1irAt2D04bNqILvLglZGEcQhkwAHI2Qe8yOCOkAAAQAACAQAgAACAAAQCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4Z)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-phenyl]methylene]-2,3-dihydro-1H-acridine-9-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(4Z)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)thio]-3-nitrophenyl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>Z</I>)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-2,3-dihydro-1<I>H</I>-acridine-9-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(4Z)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4Z)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-phenyl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4Z)-4-[4-[(4-methyl-1,2,4-triazol-3-yl)thio]-3-nitro-benzylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H19N5O4S/c1-28-13-25-27-24(28)34-20-10-9-14(12-19(20)29(32)33)11-15-5-4-7-17-21(23(30)31)16-6-2-3-8-18(16)26-22(15)17/h2-3,6,8-13H,4-5,7H2,1H3,(H,30,31)/b15-11-

> <PUBCHEM_IUPAC_INCHIKEY>
PVJCXOPFBPJLGZ-PTNGSMBKSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
473.11577528

> <PUBCHEM_MOLECULAR_FORMULA>
C24H19N5O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
473.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C=NN=C1SC2=C(C=C(C=C2)C=C3CCCC4=C(C5=CC=CC=C5N=C34)C(=O)O)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C=NN=C1SC2=C(C=C(C=C2)/C=C\3/CCCC4=C(C5=CC=CC=C5N=C34)C(=O)O)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
152

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
473.11577528

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  34  8
13  16  8
13  17  8
17  18  8
18  19  8
18  22  8
19  24  8
21  27  8
21  28  8
22  25  8
24  26  8
25  26  8
27  29  8
28  30  8
29  31  8
30  31  8
6  16  8
6  19  8
8  32  8
8  34  8
9  10  8
9  32  8

$$$$