5278
  -OEChem-10101305032D

 36 38  0     0  0  0  0  0  0999 V2000
    2.0000   -0.0950    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561   -0.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    1.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -1.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -0.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490   -0.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490    2.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    0.0721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    1.7379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  2  0  0  0  0
  4 23  1  0  0  0  0
  4 36  1  0  0  0  0
  5 23  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  2  0  0  0  0
  9 12  1  0  0  0  0
  9 16  2  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 23  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 33  1  0  0  0  0
 21 24  2  0  0  0  0
 21 34  1  0  0  0  0
 22 24  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5278

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
542

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MQAAEAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHwBICAABrAjBmAwwCIIAAgCoAyHyGACSAAAkAAQaiAE4BPgIILKAlRGEYQhkjgCIi5eYyLCOggAAAAAQAAAEAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[3-[(4-bromo-2-fluoro-phenyl)methyl]-4-oxo-phthalazin-1-yl]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxo-1-phthalazinyl]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3-[(4-bromanyl-2-fluoranyl-phenyl)methyl]-4-oxidanylidene-phthalazin-1-yl]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[3-(4-bromo-2-fluoro-benzyl)-4-keto-phthalazin-1-yl]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H12BrFN2O3/c18-11-6-5-10(14(19)7-11)9-21-17(24)13-4-2-1-3-12(13)15(20-21)8-16(22)23/h1-7H,8-9H2,(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
LKBFFDOJUKLQNY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
390.001533

> <PUBCHEM_MOLECULAR_FORMULA>
C17H12BrFN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
391.191183

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=NN(C2=O)CC3=C(C=C(C=C3)Br)F)CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=NN(C2=O)CC3=C(C=C(C=C3)Br)F)CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
70

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.001533

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
13  19  8
13  20  8
15  17  8
16  18  8
17  18  8
19  21  8
20  22  8
21  24  8
22  24  8
6  12  8
6  7  8
7  11  8
8  11  8
8  15  8
8  9  8
9  12  8
9  16  8

$$$$