52108967
  -OEChem-04262414332D

 58 61  0     0  0  0  0  0  0999 V2000
   11.5942    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1521   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2142    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9742    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 29  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
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  2  0  0  0  0
  5 13  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  2  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 14 22  2  0  0  0  0
 15 20  1  0  0  0  0
 15 38  1  0  0  0  0
 16 21  2  0  0  0  0
 16 39  1  0  0  0  0
 17 23  2  0  0  0  0
 18 25  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 26  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 24  2  0  0  0  0
 20 44  1  0  0  0  0
 21 24  1  0  0  0  0
 21 45  1  0  0  0  0
 22 27  1  0  0  0  0
 22 46  1  0  0  0  0
 23 28  1  0  0  0  0
 23 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 28  2  0  0  0  0
 27 54  1  0  0  0  0
 28 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>
52108967

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
486

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgAAAAAADAzBngYz9vcIFACgAyZiZACCiCkhIqAJmCA+bJiMbqLE+duUNChswBPI6CewwAAOAEAAAAACAAAAgAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N,N-diethyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N,N-diethyl-2-[4-(4-methoxyphenyl)-1-piperazinyl]-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>,<I>N</I>-diethyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
N,N-diethyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N,N-diethyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
diethyl-[2-[4-(4-methoxyphenyl)piperazino]quinazolin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H29N5O/c1-4-26(5-2)22-20-8-6-7-9-21(20)24-23(25-22)28-16-14-27(15-17-28)18-10-12-19(29-3)13-11-18/h6-13H,4-5,14-17H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
RFDJEJCCLLFISK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
391.23721057

> <PUBCHEM_MOLECULAR_FORMULA>
C23H29N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
391.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)C1=NC(=NC2=CC=CC=C21)N3CCN(CC3)C4=CC=C(C=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)C1=NC(=NC2=CC=CC=C21)N3CCN(CC3)C4=CC=C(C=C4)OC

> <PUBCHEM_CACTVS_TPSA>
44.7

> <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>
12  15  8
12  16  8
13  14  8
14  17  8
14  22  8
15  20  8
16  21  8
17  23  8
20  24  8
21  24  8
22  27  8
23  28  8
27  28  8
4  11  8
4  13  8
6  11  8
6  17  8

$$$$