68517175
  -OEChem-04232411432D

 50 52  0     0  0  0  0  0  0999 V2000
    6.3981    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    5.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.5000    0.0000 N   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
    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
    7.2641    4.0000    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
    5.5321   -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
    5.5321    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.5000    0.0000 C   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
    2.0000    0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.5000    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
    5.5321   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401    4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201    6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081    6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881    4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881   -6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081   -4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 31  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  8  2  0  0  0  0
  5 14  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  2  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 15 19  1  0  0  0  0
 15 34  1  0  0  0  0
 16 22  1  0  0  0  0
 16 35  1  0  0  0  0
 17 23  1  0  0  0  0
 17 36  1  0  0  0  0
 18 24  2  0  0  0  0
 18 37  1  0  0  0  0
 19 22  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 23 46  1  0  0  0  0
 24 25  1  0  0  0  0
 24 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68517175

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
401

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAQAAAADAzhngYz9vfIFACgAyZiZACCiCkhIqAJmKA+bJiOLqLE+duNNChswBPY6CeQ0AIOIAAAAAACAABAAAAAAAQAAAAAAAAAAA==

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

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

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

> <PUBCHEM_IUPAC_NAME>
2-[2-(dimethylamino)ethoxy]-N-[(4-methoxyphenyl)methyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-(dimethylamino)ethoxy]-N-[(4-methoxyphenyl)methyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
dimethyl-[2-[4-(p-anisylamino)quinazolin-2-yl]oxyethyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24N4O2/c1-24(2)12-13-26-20-22-18-7-5-4-6-17(18)19(23-20)21-14-15-8-10-16(25-3)11-9-15/h4-11H,12-14H2,1-3H3,(H,21,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
YVIJDZMCAFNXRC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
352.18992602

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
352.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CCOC1=NC2=CC=CC=C2C(=N1)NCC3=CC=C(C=C3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CCOC1=NC2=CC=CC=C2C(=N1)NCC3=CC=C(C=C3)OC

> <PUBCHEM_CACTVS_TPSA>
59.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
352.18992602

> <PUBCHEM_TOTAL_CHARGE>
0

> <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>
11  16  8
12  17  8
12  18  8
15  19  8
16  22  8
17  23  8
18  24  8
19  22  8
23  25  8
24  25  8
5  14  8
5  8  8
6  11  8
6  14  8
7  11  8
7  15  8
7  8  8

$$$$