5278
 Wcorina  10100417253D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 36 38  0     0  0  0  0  0  0999 V2000
    3.9162   -4.9141   -5.8720 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.6948   -2.1757   -1.6094 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516   -6.1655   -0.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0161    1.3381    0.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565   -0.5939   -0.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5715   -4.0229   -0.0246 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2339   -2.6693   -0.0145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963   -3.2186    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846   -4.5977    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858   -4.4049   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9972   -2.2530   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3697   -4.9897   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575   -4.5286   -1.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2926   -0.7753    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4320   -2.8135    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8111   -5.5404    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4296   -3.7626    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1221   -5.1169    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920   -3.3941   -2.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5618   -5.7753   -2.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2258   -3.5088   -3.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9948   -5.8896   -3.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3245   -4.7563   -4.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734   -3.6431    0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1092   -5.3615    0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8762   -0.5150   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8592   -0.5245    0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6814   -1.7627    0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5804   -6.5955    0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4633   -3.4502    0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9190   -5.8459    0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3050   -6.6606   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4867   -2.6244   -4.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762   -6.8642   -3.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8394    1.7888    0.0037 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

$$$$