1613
  -OEChem-05102418582D

 41 44  0     0  0  0  0  0  0999 V2000
    7.3672    0.4163    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3390    0.2071    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3390   -0.7929    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3390    1.2071    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1719    1.8101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8390    1.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3390    0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8390    1.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3390    0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8390   -0.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8390   -0.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3390    0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966    2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996    2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -0.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -1.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1490    1.6100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5290   -1.1959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.0721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.7379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1490   -1.1959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  1  0  0  0  0
  5 15  2  0  0  0  0
  6 29  1  0  0  0  0
  6 41  1  0  0  0  0
  7 29  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 14  2  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 16  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  2  0  0  0  0
 13 15  1  0  0  0  0
 13 21  2  0  0  0  0
 14 19  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 24  1  0  0  0  0
 19 29  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 25  1  0  0  0  0
 20 34  1  0  0  0  0
 21 26  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  2  0  0  0  0
 22 36  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 27  2  0  0  0  0
 24 37  1  0  0  0  0
 25 26  2  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
 27 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1613

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
702

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MYBAAAAAAAAAAAAAAAAAAWAAAAAwYIAAAAAAAFiB9AAAHwQICAAADAjB3hQwybIIEgisAyXyXACT8KBlCjhamD04ZNgIYLLglZGUYQhkjgDoyYeYyLCOkAAAQAAQAQAgAACAACACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-1-phthalazinyl]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-oxidanylidene-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-keto-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
BCSVCWVQNOXFGL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.5

> <PUBCHEM_EXACT_MASS>
419.05514691

> <PUBCHEM_MOLECULAR_FORMULA>
C19H12F3N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
419.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=NN(C2=O)CC3=NC4=C(S3)C=CC(=C4)C(F)(F)F)CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=NN(C2=O)CC3=NC4=C(S3)C=CC(=C4)C(F)(F)F)CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
419.05514691

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  16  8
1  18  8
10  16  8
10  17  8
12  13  8
12  14  8
12  20  8
13  15  8
13  21  8
17  18  8
17  22  8
18  24  8
20  25  8
21  26  8
22  23  8
23  27  8
24  27  8
25  26  8
8  15  8
8  9  8
9  14  8

$$$$