59242082
  -OEChem-04192420392D

 54 56  0     1  0  0  0  0  0999 V2000
    8.1301   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.5000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.2641    4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401    3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881    3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900   -1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5101   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7501   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 22  2  0  0  0  0
 14 23  1  0  0  0  0
 15 20  1  0  0  0  0
 15 35  1  0  0  0  0
 16 21  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  2  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 24  1  0  0  0  0
 22 48  1  0  0  0  0
 23 25  2  0  0  0  0
 23 49  1  0  0  0  0
 24 26  2  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59242082

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
440

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAAAAAADAzBngYz9vcIFACgAyZiZACCiCkhIqAJmCA+bJiMbuLE+duUNChswBPI6CewwAAOAEAAAAACAAAAgAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N2-[2-(dimethylamino)ethyl]-N4-(4-methoxyphenyl)-N2,N4-dimethyl-quinazoline-2,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N2-[2-(dimethylamino)ethyl]-N4-(4-methoxyphenyl)-N2,N4-dimethylquinazoline-2,4-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-<I>N</I>-[2-(dimethylamino)ethyl]-4-<I>N</I>-(4-methoxyphenyl)-2-<I>N</I>,4-<I>N</I>-dimethylquinazoline-2,4-diamine

> <PUBCHEM_IUPAC_NAME>
2-N-[2-(dimethylamino)ethyl]-4-N-(4-methoxyphenyl)-2-N,4-N-dimethylquinazoline-2,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N2-[2-(dimethylamino)ethyl]-N4-(4-methoxyphenyl)-N2,N4-dimethyl-quinazoline-2,4-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(dimethylamino)ethyl-[4-(4-methoxy-N-methyl-anilino)quinazolin-2-yl]-methyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H27N5O/c1-24(2)14-15-25(3)21-22-19-9-7-6-8-18(19)20(23-21)26(4)16-10-12-17(27-5)13-11-16/h6-13H,14-15H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
WSEUYQVWIOTPBX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
365.22156050

> <PUBCHEM_MOLECULAR_FORMULA>
C21H27N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
365.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CCN(C)C1=NC2=CC=CC=C2C(=N1)N(C)C3=CC=C(C=C3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CCN(C)C1=NC2=CC=CC=C2C(=N1)N(C)C3=CC=C(C=C3)OC

> <PUBCHEM_CACTVS_TPSA>
44.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
365.22156050

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
11  15  8
12  16  8
14  22  8
14  23  8
15  20  8
16  21  8
20  21  8
22  24  8
23  25  8
24  26  8
25  26  8
5  10  8
5  9  8
6  10  8
6  12  8
9  11  8

$$$$