5328831
  -OEChem-05092414352D

 53 56  0     0  0  0  0  0  0999 V2000
    8.1301   -3.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    0.2258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    2.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.2500    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
    8.9962    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.2500    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
   10.7282    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    3.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5195    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947    4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976    4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0742    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728    2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0382    3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4182    4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    2.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -0.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8611   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    1.2606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    1.0304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    0.1844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    3.2718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    3.8941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    3.2765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 21  1  0  0  0  0
  2 27  1  0  0  0  0
  3 20  1  0  0  0  0
  3 28  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  2  0  0  0  0
  8 17  1  0  0  0  0
  8 22  1  0  0  0  0
  8 43  1  0  0  0  0
  9 11  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 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  2  0  0  0  0
 24 45  1  0  0  0  0
 25 29  2  0  0  0  0
 26 29  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5328831

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
521

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgIQAAAADA7BniYz9vfIFACgAyZiZACCiCkhJ6AJmCA+7piNbuLF+9uUNCpu0BvK6Cew0BMOIEABAgICQABAgAIEBASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-chlorophenyl)-6,7-dimethoxy-2-(4-methylpiperazin-1-yl)quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-chlorophenyl)-6,7-dimethoxy-2-(4-methyl-1-piperazinyl)-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-chlorophenyl)-6,7-dimethoxy-2-(4-methylpiperazin-1-yl)quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-(3-chlorophenyl)-6,7-dimethoxy-2-(4-methylpiperazin-1-yl)quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-chlorophenyl)-6,7-dimethoxy-2-(4-methylpiperazin-1-yl)quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3-chlorophenyl)-[6,7-dimethoxy-2-(4-methylpiperazino)quinazolin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24ClN5O2/c1-26-7-9-27(10-8-26)21-24-17-13-19(29-3)18(28-2)12-16(17)20(25-21)23-15-6-4-5-14(22)11-15/h4-6,11-13H,7-10H2,1-3H3,(H,23,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
APICIERXNBVOHG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
413.1618527

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24ClN5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
413.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)NC4=CC(=CC=C4)Cl)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)NC4=CC(=CC=C4)Cl)OC)OC

> <PUBCHEM_CACTVS_TPSA>
62.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.1618527

> <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>
15  16  8
15  18  8
16  17  8
16  19  8
18  20  8
19  21  8
20  21  8
22  23  8
22  24  8
23  25  8
24  26  8
25  29  8
26  29  8
6  13  8
6  15  8
7  13  8
7  17  8

$$$$