9172544
  -OEChem-05102418482D

 56 60  0     0  0  0  0  0  0999 V2000
    4.6660   -1.5180    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6660    0.4821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.9820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.4820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.4820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1660   -2.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1660   -4.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1660   -4.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1660   -2.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    3.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    4.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560   -2.0549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -1.6006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -0.9103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -0.9103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -1.6006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -0.1256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    0.5647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880    0.5647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -0.1256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6410   -2.7825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6410   -1.9854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7860   -4.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5460   -4.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7030   -2.0740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8560   -1.8470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -2.6940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.8274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760   -5.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3560   -5.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    4.1367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.6492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    3.3149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    4.7920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.3620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    5.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    4.7920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  1 31  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  3 21  1  0  0  0  0
  4 16  1  0  0  0  0
  4 21  2  0  0  0  0
  5 28  1  0  0  0  0
  5 30  2  0  0  0  0
  6  8  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  9  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 42  1  0  0  0  0
 16 23  2  0  0  0  0
 17 22  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 24  1  0  0  0  0
 19 47  1  0  0  0  0
 20 22  2  0  0  0  0
 20 48  1  0  0  0  0
 21 25  1  0  0  0  0
 22 49  1  0  0  0  0
 23 26  1  0  0  0  0
 23 50  1  0  0  0  0
 24 26  2  0  0  0  0
 24 51  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 52  1  0  0  0  0
 27 29  2  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 30  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
9172544

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
534

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAAAAAAA8eLECAAAAAACx/AAAHAAQAAAADAjBHwQ/8PfIEACgAzZnZACCgCkxAqAJ2KA4ZJiIaOLA2dGUJAhokALIyCcQgIAOgAAAAAASAAAAAAAAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[4-(o-tolylmethyl)piperazin-4-ium-1-yl]-2-(3-pyridyl)quinazoline

> <PUBCHEM_IUPAC_CAS_NAME>
4-[4-[(2-methylphenyl)methyl]-1-piperazin-4-iumyl]-2-(3-pyridinyl)quinazoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-pyridin-3-ylquinazoline

> <PUBCHEM_IUPAC_NAME>
4-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-pyridin-3-ylquinazoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-pyridin-3-yl-quinazoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[4-(2-methylbenzyl)piperazin-4-ium-1-yl]-2-(3-pyridyl)quinazoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H25N5/c1-19-7-2-3-8-21(19)18-29-13-15-30(16-14-29)25-22-10-4-5-11-23(22)27-24(28-25)20-9-6-12-26-17-20/h2-12,17H,13-16,18H2,1H3/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
XRSVBYVMILPCTQ-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
396.21882085

> <PUBCHEM_MOLECULAR_FORMULA>
C25H26N5+

> <PUBCHEM_MOLECULAR_WEIGHT>
396.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1C[NH+]2CCN(CC2)C3=NC(=NC4=CC=CC=C43)C5=CN=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1C[NH+]2CCN(CC2)C3=NC(=NC4=CC=CC=C43)C5=CN=CC=C5

> <PUBCHEM_CACTVS_TPSA>
46.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.21882085

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
11  14  8
11  15  8
12  13  8
13  16  8
13  19  8
14  17  8
15  20  8
16  23  8
17  22  8
19  24  8
20  22  8
23  26  8
24  26  8
25  27  8
25  28  8
27  29  8
29  30  8
3  12  8
3  21  8
4  16  8
4  21  8
5  28  8
5  30  8

$$$$