40798396
  -OEChem-04242421402D

 50 53  0     0  0  0  0  0  0999 V2000
    7.2641   -1.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.6651    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.2641   -0.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.1651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.6651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.8349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7641    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2641    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7641    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7641   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2641   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7641   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7641   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2641   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7641   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7641   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.6651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892    1.1976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892    0.4005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8467    1.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1564    2.2756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6815   -0.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3718   -0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2391    0.4005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2391    1.1976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966    2.6400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996    2.6400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0741   -0.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4541   -3.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8841   -1.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0741   -3.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.8197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.4896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -1.1449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030   -1.1449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2272   -2.3551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4541   -3.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3010   -2.9751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.3322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 24  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 27  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  2  0  0  0  0
  4 18  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  2  0  0  0  0
  6 19  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 16 21  1  0  0  0  0
 16 39  1  0  0  0  0
 17 21  2  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  1  0  0  0  0
 20 23  2  0  0  0  0
 21 41  1  0  0  0  0
 22 25  1  0  0  0  0
 22 42  1  0  0  0  0
 23 26  1  0  0  0  0
 23 43  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  2  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
40798396

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
442

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgAQAAAADAzBnwYz9vfIFACgAyZiZACCiCkhIqAJmKA/bJiObqLE+duVNChs0BPY6CeQwAAOAAAAAAACEAAAAAAAAAQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[4-(2-methoxyphenyl)-1-piperazin-1-iumyl]methyl]-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
2-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]quinazolin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23N5O/c1-26-18-9-5-4-8-17(18)25-12-10-24(11-13-25)14-19-22-16-7-3-2-6-15(16)20(21)23-19/h2-9H,10-14H2,1H3,(H2,21,22,23)/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
FCJLRADJSPIYQX-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
350.19808541

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24N5O+

> <PUBCHEM_MOLECULAR_WEIGHT>
350.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1N2CC[NH+](CC2)CC3=NC4=CC=CC=C4C(=N3)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1N2CC[NH+](CC2)CC3=NC4=CC=CC=C4C(=N3)N

> <PUBCHEM_CACTVS_TPSA>
68.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
350.19808541

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  14  8
12  15  8
14  16  8
15  17  8
16  21  8
17  21  8
18  20  8
18  22  8
19  20  8
20  23  8
22  25  8
23  26  8
25  26  8
4  13  8
4  18  8
5  13  8
5  19  8

$$$$