22386467
  -OEChem-05112415542D

 44 45  0     0  0  0  0  0  0999 V2000
    6.6659    0.6200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6807    3.1088    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6807    5.6274    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    2.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    5.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    4.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    8.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    5.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    3.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    5.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    4.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9897    7.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    6.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    6.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    2.9654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309    8.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    3.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    9.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6807    3.1088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6807    5.6274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 43  1  0  0  0  0
  3 44  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6 12  2  0  0  0  0
  7 23  2  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 35  1  0  0  0  0
 20 24  2  0  0  0  0
 20 36  1  0  0  0  0
 21 25  1  0  0  0  0
 21 37  1  0  0  0  0
 22 26  2  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 27  2  0  0  0  0
 25 41  1  0  0  0  0
 26 27  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22386467

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
407

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAGAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx/AAAHAIYAAAADArBHiQ98NLIEACiAzZnZACShCIxByAd2CA4ZpiIIOLBm5GEoAhwmALIyCcQgMAOgABAAAAQAAAAAIAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-chlorophenyl)-4-(4-pyridylmethyl)phthalazin-1-amine;dihydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)-1-phthalazinamine;dihydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;dihydrochloride

> <PUBCHEM_IUPAC_NAME>
N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;dihydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;dihydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-chlorophenyl)-[4-(4-pyridylmethyl)phthalazin-1-yl]amine;dihydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H15ClN4.2ClH/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14;;/h1-12H,13H2,(H,23,25);2*1H

> <PUBCHEM_IUPAC_INCHIKEY>
AZUQEHCMDUSRLH-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
418.051880

> <PUBCHEM_MOLECULAR_FORMULA>
C20H17Cl3N4

> <PUBCHEM_MOLECULAR_WEIGHT>
419.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=NN=C2NC3=CC=C(C=C3)Cl)CC4=CC=NC=C4.Cl.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=NN=C2NC3=CC=C(C=C3)Cl)CC4=CC=NC=C4.Cl.Cl

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.051880

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  16  8
14  19  8
14  20  8
15  17  8
16  17  8
18  21  8
18  22  8
19  23  8
20  24  8
21  25  8
22  26  8
25  27  8
26  27  8
5  10  8
5  6  8
6  12  8
7  23  8
7  24  8
8  10  8
8  13  8
8  9  8
9  12  8
9  15  8

$$$$