2415319
  -OEChem-04262419512D

 34 37  0     0  0  0  0  0  0999 V2000
    7.5495    2.1764    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9270    0.0385    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0330   -2.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3067   -1.6514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8645    2.9611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5221    1.7618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3591   -0.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0495    0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3532   -0.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6612    0.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8585    1.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2404    1.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5495    2.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2250    0.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440    2.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9514   -0.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534   -1.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2737    0.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6777   -1.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2980    0.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3310   -1.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7529   -0.4372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4248   -0.9236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886   -0.9229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9596   -0.4353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2272    0.3859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9723    1.1752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4309    3.2148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4584    1.1465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929   -1.9463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778    0.7914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951   -0.7550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281   -2.9611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 22  1  0  0  0  0
  3 34  1  0  0  0  0
  4 22  2  0  0  0  0
  5 13  1  0  0  0  0
  5 15  2  0  0  0  0
  6 14  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2415319

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
436

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABgAAAAAAAAAAAAAAAAAaIAAAA8QAAAAAASAFgB/AAAHgQACAAADACB2gQ1mdYIEgisAiDzbACD0Kl1CLgJ2DkoTNiILjLg3dGEdQxswANo2aeYyGCOgAAAAAAEAAAAAAAAAAgAAAAAAgAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylthio)benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(7-thia-9,11-diazatricyclo[6.4.0.0<SUP>2,6</SUP>]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)benzoic acid

> <PUBCHEM_IUPAC_NAME>
2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylthio)benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H12N2O2S2/c19-16(20)10-4-1-2-6-12(10)22-15-13-9-5-3-7-11(9)21-14(13)17-8-18-15/h1-2,4,6,8H,3,5,7H2,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
QFTBUYQYYPLHDV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
328.03401998

> <PUBCHEM_MOLECULAR_FORMULA>
C16H12N2O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
328.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2=C(C1)SC3=C2C(=NC=N3)SC4=CC=CC=C4C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC2=C(C1)SC3=C2C(=NC=N3)SC4=CC=CC=C4C(=O)O

> <PUBCHEM_CACTVS_TPSA>
117

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.03401998

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
1  11  8
1  13  8
12  13  8
12  14  8
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8
5  13  8
5  15  8
6  14  8
6  15  8
8  11  8
8  12  8

$$$$