6409017
  -OEChem-06191310122D

 51 54  0     0  0  0  0  0  0999 V2000
    7.1962    1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -6.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561   -2.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490   -2.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490    0.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979   -1.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979   -0.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 31  1  0  0  0  0
  3 14  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6 13  2  0  0  0  0
  7 32  3  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  2  0  0  0  0
  9 13  1  0  0  0  0
  9 18  2  0  0  0  0
 10 19  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 16  1  0  0  0  0
 12 21  2  0  0  0  0
 12 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 24  2  0  0  0  0
 16 25  1  0  0  0  0
 17 20  1  0  0  0  0
 17 37  1  0  0  0  0
 18 23  1  0  0  0  0
 18 38  1  0  0  0  0
 19 32  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 23  2  0  0  0  0
 20 41  1  0  0  0  0
 21 26  1  0  0  0  0
 21 42  1  0  0  0  0
 22 27  2  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 29  1  0  0  0  0
 24 45  1  0  0  0  0
 25 30  2  0  0  0  0
 25 46  1  0  0  0  0
 26 28  2  0  0  0  0
 26 47  1  0  0  0  0
 27 28  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 31  2  0  0  0  0
 29 50  1  0  0  0  0
 30 31  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6409017

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
656

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oQBAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHwQIAAAADAjF3gywwdMAAAi6ByVyUACSBABhChAYmDAoZJgIoKLgkZGEoAhgjgDoyAcQgMAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-cyanoethyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-phenyl-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-cyanoethyl)-2-[[4-(4-fluorophenyl)-1-phthalazinyl]thio]-N-phenylacetamide

> <PUBCHEM_IUPAC_NAME>
N-(2-cyanoethyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-phenylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-cyanoethyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-phenyl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-cyanoethyl)-2-[[4-(4-fluorophenyl)phthalazin-1-yl]thio]-N-phenyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H19FN4OS/c26-19-13-11-18(12-14-19)24-21-9-4-5-10-22(21)25(29-28-24)32-17-23(31)30(16-6-15-27)20-7-2-1-3-8-20/h1-5,7-14H,6,16-17H2

> <PUBCHEM_IUPAC_INCHIKEY>
XFMZCADOFRXLOQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
442.12636

> <PUBCHEM_MOLECULAR_FORMULA>
C25H19FN4OS

> <PUBCHEM_MOLECULAR_WEIGHT>
442.507963

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)N(CCC#N)C(=O)CSC2=NN=C(C3=CC=CC=C32)C4=CC=C(C=C4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)N(CCC#N)C(=O)CSC2=NN=C(C3=CC=CC=C32)C4=CC=C(C=C4)F

> <PUBCHEM_CACTVS_TPSA>
95.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
442.12636

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
12  21  8
12  22  8
16  24  8
16  25  8
17  20  8
18  23  8
20  23  8
21  26  8
22  27  8
24  29  8
25  30  8
26  28  8
27  28  8
29  31  8
30  31  8
5  11  8
5  6  8
6  13  8
8  11  8
8  17  8
8  9  8
9  13  8
9  18  8

$$$$