58809650
  -OEChem-05062421052D

 70 73  0     0  0  0  0  0  0999 V2000
    9.8622    0.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.7673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287    3.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316    3.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535    1.8403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521    1.1501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067    2.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082    3.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316    0.7577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287    0.7577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966    3.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996    3.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    2.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -0.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    0.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -0.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -1.1597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -1.8499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087   -1.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101   -1.1847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    3.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    2.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541   -3.8043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -3.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741   -2.7304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221   -2.7304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -3.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421   -3.8043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -0.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8632    1.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8632   -0.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1082   -1.2673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3482   -1.2673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 26  1  0  0  0  0
  2 35  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5 15  1  0  0  0  0
  5 22  1  0  0  0  0
  5 46  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  2  0  0  0  0
  7 16  2  0  0  0  0
  7 19  1  0  0  0  0
  8 17  1  0  0  0  0
  8 20  1  0  0  0  0
  8 49  1  0  0  0  0
  9 23  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 16  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  0  0  0  0
 19 25  2  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 23  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 26  1  0  0  0  0
 22 29  2  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 27  1  0  0  0  0
 24 54  1  0  0  0  0
 25 28  1  0  0  0  0
 25 55  1  0  0  0  0
 26 32  2  0  0  0  0
 27 28  2  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 33  1  0  0  0  0
 29 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
 32 34  1  0  0  0  0
 32 65  1  0  0  0  0
 33 34  2  0  0  0  0
 33 66  1  0  0  0  0
 34 67  1  0  0  0  0
 35 68  1  0  0  0  0
 35 69  1  0  0  0  0
 35 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58809650

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
643

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgAQAAAADAzBnwYz9vfIFACoAyZidACCiCkhIqAJmKA/bJiObqLE+duVNChs1hPY6CeQwAAOAAAAAAACEAAAAAAAAAQgAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-<I>N</I>-(2-methoxyphenyl)piperazine-1-carboxamide

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H35N7O2/c1-31(2)14-8-13-27-25-20-9-4-5-10-21(20)28-24(30-25)19-32-15-17-33(18-16-32)26(34)29-22-11-6-7-12-23(22)35-3/h4-7,9-12H,8,13-19H2,1-3H3,(H,29,34)(H,27,28,30)

> <PUBCHEM_IUPAC_INCHIKEY>
JMKIVBOISBTLBR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
477.28522338

> <PUBCHEM_MOLECULAR_FORMULA>
C26H35N7O2

> <PUBCHEM_MOLECULAR_WEIGHT>
477.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CCCNC1=NC(=NC2=CC=CC=C21)CN3CCN(CC3)C(=O)NC4=CC=CC=C4OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CCCNC1=NC(=NC2=CC=CC=C21)CN3CCN(CC3)C(=O)NC4=CC=CC=C4OC

> <PUBCHEM_CACTVS_TPSA>
85.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
477.28522338

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
17  18  8
18  19  8
18  24  8
19  25  8
22  26  8
22  29  8
24  27  8
25  28  8
26  32  8
27  28  8
29  33  8
32  34  8
33  34  8
6  16  8
6  17  8
7  16  8
7  19  8

$$$$