58797266
  -OEChem-05042411142D

 61 63  0     0  0  0  0  0  0999 V2000
    8.1301    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -5.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087   -4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101   -3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541   -6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741   -4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221   -4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421   -6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5522    1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1722    2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  2 26  1  0  0  0  0
  2 31  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 38  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 12  2  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 23  1  0  0  0  0
  8 25  1  0  0  0  0
  8 54  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  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 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 20  2  0  0  0  0
 15 16  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 21  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  2  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 55  1  0  0  0  0
 28 30  1  0  0  0  0
 28 56  1  0  0  0  0
 29 30  2  0  0  0  0
 29 57  1  0  0  0  0
 30 58  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58797266

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
548

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAQAAAADAzBnwYz9vfIFACoAyZidACCiCkhIqAJmKA/bJiObqLE+duVNChs1hPY6CeQwAAOAAAAAAACEAAAAAAAAAQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-3-(2-methoxyphenyl)-1-methyl-urea

> <PUBCHEM_IUPAC_CAS_NAME>
1-[[4-[3-(dimethylamino)propylamino]-2-quinazolinyl]methyl]-3-(2-methoxyphenyl)-1-methylurea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-3-(2-methoxyphenyl)-1-methylurea

> <PUBCHEM_IUPAC_NAME>
1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-3-(2-methoxyphenyl)-1-methylurea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-3-(2-methoxyphenyl)-1-methyl-urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-3-(2-methoxyphenyl)-1-methyl-urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H30N6O2/c1-28(2)15-9-14-24-22-17-10-5-6-11-18(17)25-21(27-22)16-29(3)23(30)26-19-12-7-8-13-20(19)31-4/h5-8,10-13H,9,14-16H2,1-4H3,(H,26,30)(H,24,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
XAPLGJWJKXCOFR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
422.24302422

> <PUBCHEM_MOLECULAR_FORMULA>
C23H30N6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
422.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CCCNC1=NC(=NC2=CC=CC=C21)CN(C)C(=O)NC3=CC=CC=C3OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CCCNC1=NC(=NC2=CC=CC=C21)CN(C)C(=O)NC3=CC=CC=C3OC

> <PUBCHEM_CACTVS_TPSA>
82.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
422.24302422

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  13  8
13  14  8
13  17  8
14  20  8
17  21  8
20  22  8
21  22  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
5  12  8
5  15  8
7  14  8
7  15  8

$$$$