70499686
  -OEChem-04252411232D

 47 49  0     1  0  0  0  0  0999 V2000
    6.3033   -3.8716    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.8134   -2.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465   -0.1398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.3740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    2.9294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3233   -2.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4632   -1.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1951   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4747   -0.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2067   -0.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8133   -3.0114    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3580    0.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8132   -3.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3032   -3.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539   -1.5150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2444   -2.2098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4004   -2.2348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8069   -1.5492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2694   -0.0448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8630   -0.7304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8160   -0.7645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4254   -0.0697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1171   -3.5519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1934   -2.9927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1294   -2.4897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9870   -4.4281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9232   -3.9019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    2.7276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.9317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.7048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.8578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    3.8948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.5148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    3.8948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 35  1  0  0  0  0
  3 22  1  0  0  0  0
  3 24  1  0  0  0  0
  4 23  1  0  0  0  0
  4 25  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 14  2  0  0  0  0
  6 20  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 15 19  2  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  2  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70499686

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
459

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAgAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAACx8AAAHgAgCAAADEzDngY39vcIFgCgAyZjZACCiCkxIqAJ2CA+7JiNLqLE+duEdCpuwBvK6Cew0BMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(6,7-dimethoxyquinazolin-4-yl)-4-(1-iodoallyl)piperidin-4-ol

> <PUBCHEM_IUPAC_CAS_NAME>
1-(6,7-dimethoxy-4-quinazolinyl)-4-(1-iodoprop-2-enyl)-4-piperidinol

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(6,7-dimethoxyquinazolin-4-yl)-4-(1-iodoprop-2-enyl)piperidin-4-ol

> <PUBCHEM_IUPAC_NAME>
1-(6,7-dimethoxyquinazolin-4-yl)-4-(1-iodoprop-2-enyl)piperidin-4-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(6,7-dimethoxyquinazolin-4-yl)-4-(1-iodanylprop-2-enyl)piperidin-4-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(6,7-dimethoxyquinazolin-4-yl)-4-(1-iodoallyl)piperidin-4-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H22IN3O3/c1-4-16(19)18(23)5-7-22(8-6-18)17-12-9-14(24-2)15(25-3)10-13(12)20-11-21-17/h4,9-11,16,23H,1,5-8H2,2-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
VVILZANJOYZEPR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
455.07059

> <PUBCHEM_MOLECULAR_FORMULA>
C18H22IN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
455.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)N3CCC(CC3)(C(C=C)I)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)N3CCC(CC3)(C(C=C)I)O)OC

> <PUBCHEM_CACTVS_TPSA>
67.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
455.07059

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  1  3
14  16  8
16  17  8
16  18  8
17  21  8
18  22  8
21  23  8
22  23  8
6  14  8
6  20  8
7  17  8
7  20  8

$$$$