4460255
  -OEChem-05241302312D

 49 55  0     1  0  0  0  0  0999 V2000
    2.0000   -2.5908    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9718   -2.3816    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0549   -2.2765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2996    0.7637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9409   -0.8929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1671   -0.9878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5158   -0.5610    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0158    0.3051    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.2478    0.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5066    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3386    0.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2700    2.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1360    2.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0798   -0.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8487   -1.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0440    0.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3600    2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1521    3.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8049   -1.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3405    0.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0749   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0827    0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8131   -0.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2541    4.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3520    3.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -2.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -1.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -3.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -3.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9053   -1.0433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8243    0.8948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9715    1.8152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6634    0.8991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4940    1.5319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6375   -1.6646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6926    4.0989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8267    2.4442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2565    4.9428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8139    4.1100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2498   -1.2459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6809    0.3631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100   -3.9938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900   -1.1878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -4.0128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -4.8598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369   -4.6328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 21  1  0  0  0  0
  2 26  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 21  1  0  0  0  0
  6 21  2  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 34  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 20  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  2  0  0  0  0
 14 19  2  0  0  0  0
 17 25  1  0  0  0  0
 17 40  1  0  0  0  0
 18 24  1  0  0  0  0
 18 39  1  0  0  0  0
 19 23  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 22 23  2  0  0  0  0
 22 44  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  2  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 45  1  0  0  0  0
 29 31  2  0  0  0  0
 29 46  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 47  1  0  0  0  0
 32 48  1  0  0  0  0
 32 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4460255

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
754

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABEAAAAAAAAAAAAAAAAAWLAAAAwYMGDAAAAAFjB9AAAHgYAAAAADQqB3iAz0bMIEAisAyVydACD8KlhDzhJmD0wZpiIILLhm5GEIAhohSLIyCcdiMCOiAIAgAIRAQCQBAUABCICAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H17ClN2O2S/c1-12-10-19-18(11-17(12)27)28-26(32-19)29-24(30)22-20-13-6-2-3-7-14(13)21(23(22)25(29)31)16-9-5-4-8-15(16)20/h2-11,20-23H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
KMSAILAVEWZIJW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
456.069926

> <PUBCHEM_MOLECULAR_FORMULA>
C26H17ClN2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
456.94338

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1Cl)N=C(S2)N3C(=O)C4C(C3=O)C5C6=CC=CC=C6C4C7=CC=CC=C57

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1Cl)N=C(S2)N3C(=O)C4C(C3=O)C5C6=CC=CC=C6C4C7=CC=CC=C57

> <PUBCHEM_CACTVS_TPSA>
78.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
456.069926

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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
11  20  8
12  13  8
12  17  8
13  18  8
14  19  8
17  25  8
18  24  8
19  23  8
2  21  8
2  26  8
20  22  8
22  23  8
24  25  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8
6  21  8
6  27  8
7  15  3
8  16  3

$$$$