68854294
  -OEChem-05112418592D

 60 62  0     0  0  0  0  0  0999 V2000
    6.3981    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5196    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082    3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067    4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900   -3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4822    6.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    7.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2422    6.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5101   -6.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -7.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7501   -6.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 20  1  0  0  0  0
  2 30  1  0  0  0  0
  3 20  2  0  0  0  0
  4 29  1  0  0  0  0
  4 31  1  0  0  0  0
  5 13  1  0  0  0  0
  5 18  1  0  0  0  0
  5 21  1  0  0  0  0
  6 13  2  0  0  0  0
  6 16  1  0  0  0  0
  7 16  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  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 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 20  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 17 22  2  0  0  0  0
 18 24  2  0  0  0  0
 18 25  1  0  0  0  0
 19 23  1  0  0  0  0
 19 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 26  1  0  0  0  0
 22 48  1  0  0  0  0
 23 26  2  0  0  0  0
 23 51  1  0  0  0  0
 24 27  1  0  0  0  0
 24 49  1  0  0  0  0
 25 28  2  0  0  0  0
 25 50  1  0  0  0  0
 26 52  1  0  0  0  0
 27 29  2  0  0  0  0
 27 53  1  0  0  0  0
 28 29  1  0  0  0  0
 28 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68854294

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
527

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAAAAAADAyhnwYz/vcIFACoAybybASCiCkhIqAJmCE+bJiOLvLE+duHNChswBPY6Ce4yAAOAEAAAAACAAAAgAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 6-[[4-(4-methoxy-N-methyl-anilino)quinazolin-2-yl]methoxy]hexanoate

> <PUBCHEM_IUPAC_CAS_NAME>
6-[[4-(4-methoxy-N-methylanilino)-2-quinazolinyl]methoxy]hexanoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 6-[[4-(4-methoxy-<I>N</I>-methylanilino)quinazolin-2-yl]methoxy]hexanoate

> <PUBCHEM_IUPAC_NAME>
methyl 6-[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]methoxy]hexanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 6-[[4-[(4-methoxyphenyl)-methyl-amino]quinazolin-2-yl]methoxy]hexanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[[4-(4-methoxy-N-methyl-anilino)quinazolin-2-yl]methoxy]hexanoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H29N3O4/c1-27(18-12-14-19(29-2)15-13-18)24-20-9-6-7-10-21(20)25-22(26-24)17-31-16-8-4-5-11-23(28)30-3/h6-7,9-10,12-15H,4-5,8,11,16-17H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
CRLBLCZFXQVUMS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
423.21580641

> <PUBCHEM_MOLECULAR_FORMULA>
C24H29N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
423.5

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

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

> <PUBCHEM_CACTVS_TPSA>
73.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
423.21580641

> <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>
13  14  8
14  17  8
14  19  8
17  22  8
18  24  8
18  25  8
19  23  8
22  26  8
23  26  8
24  27  8
25  28  8
27  29  8
28  29  8
6  13  8
6  16  8
7  16  8
7  17  8

$$$$