68854274
  -OEChem-05122402042D

 58 60  0     0  0  0  0  0  0999 V2000
    6.3981   -0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    5.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -5.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    5.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    2.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    2.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521    2.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535    2.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181    4.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5196    3.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    0.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    1.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082    3.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067    4.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7841    5.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856    5.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.9646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900   -3.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -4.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.1429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.4771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -5.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5101   -6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7501   -6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  2 49  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 14  1  0  0  0  0
  4 18  1  0  0  0  0
  4 20  1  0  0  0  0
  5 14  2  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  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 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  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 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 25  1  0  0  0  0
 21 48  1  0  0  0  0
 22 26  1  0  0  0  0
 22 50  1  0  0  0  0
 23 27  2  0  0  0  0
 23 51  1  0  0  0  0
 24 25  2  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 28  2  0  0  0  0
 26 54  1  0  0  0  0
 27 28  1  0  0  0  0
 27 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>
68854274

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
445

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAACAAADAyhngYz9vcIFgCgAyZiZACCiCkhIqAJmCA+bJiMPuLE+duMdChswBPI6CewwCAOAEAAAAACAAAAgAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-[4-(4-methoxy-N-methyl-anilino)quinazolin-2-yl]oxyheptan-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
7-[[4-(4-methoxy-N-methylanilino)-2-quinazolinyl]oxy]-1-heptanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-[4-(4-methoxy-<I>N</I>-methylanilino)quinazolin-2-yl]oxyheptan-1-ol

> <PUBCHEM_IUPAC_NAME>
7-[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]oxyheptan-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[4-[(4-methoxyphenyl)-methyl-amino]quinazolin-2-yl]oxyheptan-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[4-(4-methoxy-N-methyl-anilino)quinazolin-2-yl]oxyheptan-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H29N3O3/c1-26(18-12-14-19(28-2)15-13-18)22-20-10-6-7-11-21(20)24-23(25-22)29-17-9-5-3-4-8-16-27/h6-7,10-15,27H,3-5,8-9,16-17H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
FEJPSFAFAYTHIA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
395.22089180

> <PUBCHEM_MOLECULAR_FORMULA>
C23H29N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
395.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C1=CC=C(C=C1)OC)C2=NC(=NC3=CC=CC=C32)OCCCCCCCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C1=CC=C(C=C1)OC)C2=NC(=NC3=CC=CC=C32)OCCCCCCCO

> <PUBCHEM_CACTVS_TPSA>
67.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.22089180

> <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>
14  15  8
15  17  8
15  19  8
17  21  8
18  22  8
18  23  8
19  24  8
21  25  8
22  26  8
23  27  8
24  25  8
26  28  8
27  28  8
5  14  8
5  16  8
6  16  8
6  17  8

$$$$