71296111
  -OEChem-05112416452D

 54 55  0     0  0  0  0  0  0999 V2000
   12.6275    5.3540    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.6743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   10.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4815    4.6397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931    7.7090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3991    6.1535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    6.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    6.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    5.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    7.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931    5.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    8.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3417    4.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3991    7.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    9.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3301    3.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2134    4.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1903    2.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0736    4.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0620    3.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   10.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1787    1.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1672    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    5.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    8.2943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    5.1994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    5.1994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9410    4.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    8.5666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    9.2569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349    7.5072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244    9.2820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    8.5917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7896    2.8260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2206    5.2396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    5.1994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    5.1994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6141    4.4135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5954    2.7936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790   11.2112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   10.9843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590   10.1374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    6.2112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    5.1374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1600    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6275    5.3540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 54  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 16  1  0  0  0  0
  3 23  1  0  0  0  0
  4 20  1  0  0  0  0
  4 27  1  0  0  0  0
  5 23  1  0  0  0  0
  5 29  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 35  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  2  0  0  0  0
  8 15  2  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 24  2  0  0  0  0
 21 41  1  0  0  0  0
 22 25  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  2  0  0  0  0
 25 45  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 30  3  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71296111

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
525

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAQAAAADAyhngc3/vbIFADgGyZjZAiCiCkxIqAJ2CA+bJidL+LE+dumPCjv0BvO6CeQ0GMOKAACQgAKAABQAASEABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(methoxymethoxymethyl)quinazolin-4-amine;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(methoxymethoxymethyl)-4-quinazolinamine;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(methoxymethoxymethyl)quinazolin-4-amine;hydrochloride

> <PUBCHEM_IUPAC_NAME>
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(methoxymethoxymethyl)quinazolin-4-amine;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(methoxymethoxymethyl)quinazolin-4-amine;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3-ethynylphenyl)-[7-(2-methoxyethoxy)-6-(methoxymethoxymethyl)quinazolin-4-yl]amine;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H23N3O4.ClH/c1-4-16-6-5-7-18(10-16)25-22-19-11-17(13-28-15-27-3)21(29-9-8-26-2)12-20(19)23-14-24-22;/h1,5-7,10-12,14H,8-9,13,15H2,2-3H3,(H,23,24,25);1H

> <PUBCHEM_IUPAC_INCHIKEY>
YIEBQLOYWGFCQV-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
429.1455339

> <PUBCHEM_MOLECULAR_FORMULA>
C22H24ClN3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
429.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCCOC1=CC2=C(C=C1COCOC)C(=NC=N2)NC3=CC=CC(=C3)C#C.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCCOC1=CC2=C(C=C1COCOC)C(=NC=N2)NC3=CC=CC(=C3)C#C.Cl

> <PUBCHEM_CACTVS_TPSA>
74.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
429.1455339

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  13  8
10  15  8
11  14  8
13  14  8
18  21  8
18  22  8
21  24  8
22  25  8
24  26  8
25  26  8
7  13  8
7  19  8
8  15  8
8  19  8
9  11  8
9  12  8

$$$$