71025370
  -OEChem-05102421002D

 58 61  0     0  0  0  0  0  0999 V2000
    8.1301   -4.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -5.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    3.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    2.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    2.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    3.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    1.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    2.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    5.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    4.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    4.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    5.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101   -0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.2146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900   -2.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -3.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.3929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -5.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5101   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -6.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7501   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 41  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  3 42  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  2  0  0  0  0
  5 14  2  0  0  0  0
  5 17  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 30  1  0  0  0  0
  8 11  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 20  2  0  0  0  0
 18 22  1  0  0  0  0
 18 45  1  0  0  0  0
 19 24  2  0  0  0  0
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 20 23  1  0  0  0  0
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 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  2  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 26  1  0  0  0  0
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 25 27  2  0  0  0  0
 25 53  1  0  0  0  0
 26 28  2  0  0  0  0
 26 54  1  0  0  0  0
 27 28  1  0  0  0  0
 27 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71025370

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
478

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgAQAAAADQzBnwYz9vfIFACgAyZiZACCiCkhIqAJmKA+bJiMbuLE+duUNChs0BPI6CewwAAOAEAAAAACAAAAgAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-methoxyphenyl)-N-methyl-2-[(4-piperidylmethylamino)methyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-methoxyphenyl)-N-methyl-2-[(4-piperidinylmethylamino)methyl]-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-methoxyphenyl)-<I>N</I>-methyl-2-[(piperidin-4-ylmethylamino)methyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-(4-methoxyphenyl)-N-methyl-2-[(piperidin-4-ylmethylamino)methyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-methoxyphenyl)-N-methyl-2-[(piperidin-4-ylmethylamino)methyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-methoxyphenyl)-methyl-[2-[(4-piperidylmethylamino)methyl]quinazolin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H29N5O/c1-28(18-7-9-19(29-2)10-8-18)23-20-5-3-4-6-21(20)26-22(27-23)16-25-15-17-11-13-24-14-12-17/h3-10,17,24-25H,11-16H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
UWMDMNCUOZZKRP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
391.23721057

> <PUBCHEM_MOLECULAR_FORMULA>
C23H29N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
391.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C1=CC=C(C=C1)OC)C2=NC(=NC3=CC=CC=C32)CNCC4CCNCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C1=CC=C(C=C1)OC)C2=NC(=NC3=CC=CC=C32)CNCC4CCNCC4

> <PUBCHEM_CACTVS_TPSA>
62.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
391.23721057

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
15  16  8
16  17  8
16  18  8
17  20  8
18  22  8
19  24  8
19  25  8
20  23  8
22  23  8
24  26  8
25  27  8
26  28  8
27  28  8
4  14  8
4  15  8
5  14  8
5  17  8

$$$$