59237280
  -OEChem-05132414092D

 63 66  0     0  0  0  0  0  0999 V2000
    6.3981   -0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    6.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -5.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    5.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -5.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -5.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -5.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -6.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    1.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    1.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    3.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    3.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    3.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    3.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    0.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    0.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521    5.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535    4.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    0.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    0.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    4.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    5.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    6.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.3096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.0004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900   -3.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -4.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.4879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.8221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -5.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -3.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -6.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5101   -6.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -7.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7501   -6.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  1  0  0  0  0
  2 49  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  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 17  1  0  0  0  0
  6 18  2  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  7 24  1  0  0  0  0
  8 17  2  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 21 27  2  0  0  0  0
 21 28  1  0  0  0  0
 22 25  1  0  0  0  0
 22 50  1  0  0  0  0
 23 26  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 26  2  0  0  0  0
 25 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 29  1  0  0  0  0
 27 57  1  0  0  0  0
 28 30  2  0  0  0  0
 28 58  1  0  0  0  0
 29 31  2  0  0  0  0
 29 59  1  0  0  0  0
 30 31  1  0  0  0  0
 30 60  1  0  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59237280

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
540

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgAACAAADAzhngYz9vcIFgCgAyZiZACCiCkhIqAJmCA+bJiOfuLE+dudNChswBPY6CewwAAOAEAAAAACAAAAgAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-[2-[4-(4-methoxy-N-methyl-anilino)quinazolin-2-yl]oxyethyl]piperazin-1-yl]ethanol

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[2-[[4-(4-methoxy-N-methylanilino)-2-quinazolinyl]oxy]ethyl]-1-piperazinyl]ethanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-[2-[4-(4-methoxy-<I>N</I>-methylanilino)quinazolin-2-yl]oxyethyl]piperazin-1-yl]ethanol

> <PUBCHEM_IUPAC_NAME>
2-[4-[2-[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]oxyethyl]piperazin-1-yl]ethanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-[2-[4-[(4-methoxyphenyl)-methyl-amino]quinazolin-2-yl]oxyethyl]piperazin-1-yl]ethanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[2-[4-(4-methoxy-N-methyl-anilino)quinazolin-2-yl]oxyethyl]piperazino]ethanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H31N5O3/c1-27(19-7-9-20(31-2)10-8-19)23-21-5-3-4-6-22(21)25-24(26-23)32-18-16-29-13-11-28(12-14-29)15-17-30/h3-10,30H,11-18H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
DUEFSVBZTPNXBK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
437.24268987

> <PUBCHEM_MOLECULAR_FORMULA>
C24H31N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
437.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C1=CC=C(C=C1)OC)C2=NC(=NC3=CC=CC=C32)OCCN4CCN(CC4)CCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C1=CC=C(C=C1)OC)C2=NC(=NC3=CC=CC=C32)OCCN4CCN(CC4)CCO

> <PUBCHEM_CACTVS_TPSA>
74.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
437.24268987

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
18  19  8
19  20  8
19  22  8
20  23  8
21  27  8
21  28  8
22  25  8
23  26  8
25  26  8
27  29  8
28  30  8
29  31  8
30  31  8
6  17  8
6  18  8
8  17  8
8  20  8

$$$$