6401129
  -OEChem-04262404362D

 50 53  0     0  0  0  0  0  0999 V2000
    4.6660    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6240   -3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440   -4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860   -5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 20 23  2  0  0  0  0
 20 43  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6401129

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
431

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHAAIAAAADQjBHgQzsNMAAACiAyZiYACSBAIhAAAdmCAoRJiIIKLAmZGEoAhgiALIyAcQgMAOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(3,4-dimethylphenyl)-4-(4-methyl-1-piperidyl)phthalazine

> <PUBCHEM_IUPAC_CAS_NAME>
1-(3,4-dimethylphenyl)-4-(4-methyl-1-piperidinyl)phthalazine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)phthalazine

> <PUBCHEM_IUPAC_NAME>
1-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)phthalazine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)phthalazine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3,4-dimethylphenyl)-4-(4-methylpiperidino)phthalazine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25N3/c1-15-10-12-25(13-11-15)22-20-7-5-4-6-19(20)21(23-24-22)18-9-8-16(2)17(3)14-18/h4-9,14-15H,10-13H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
UNXWHEKNJQKQJW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
331.204847810

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25N3

> <PUBCHEM_MOLECULAR_WEIGHT>
331.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCN(CC1)C2=NN=C(C3=CC=CC=C32)C4=CC(=C(C=C4)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCN(CC1)C2=NN=C(C3=CC=CC=C32)C4=CC(=C(C=C4)C)C

> <PUBCHEM_CACTVS_TPSA>
29

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
331.204847810

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
10  11  8
11  12  8
11  14  8
12  13  8
12  15  8
14  17  8
15  18  8
16  19  8
16  20  8
17  18  8
19  21  8
2  10  8
2  3  8
20  23  8
21  22  8
22  23  8
3  13  8

$$$$