70499688
  -OEChem-04242404052D

 47 49  0     1  0  0  0  0  0999 V2000
    5.8134   -3.4380    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.8133   -3.4495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465   -0.5779    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.2641    0.9359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    2.4914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4747   -1.0679    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4632   -2.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3233   -2.5778    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1951   -2.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2067   -1.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6146   -0.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    0.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7428   -1.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7312   -2.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4819   -0.4479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539   -1.9531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2444   -2.6479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4004   -2.6728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8069   -1.9872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8160   -1.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4254   -0.5078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0185   -0.0876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2215   -0.0784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4333   -3.4567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2095   -0.7316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    2.2896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1908   -2.3515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -2.3640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.4936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.4198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    3.4567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    3.4567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  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  8  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 19  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 20  2  0  0  0  0
 16 36  1  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
 20 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>
70499688

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
469

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAgAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAACx8AAAHgAgCAAADCzDngY39vcIFgCgAyZjZACCiCkxIqAJ2CA+7JiNLqLE+duEdCpuwBvK6Cew0BMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-allyl-1-(6,7-dimethoxyquinazolin-4-yl)-4-iodo-piperidin-4-ol

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(6,7-dimethoxyquinazolin-4-yl)-4-iodo-2-prop-2-enylpiperidin-4-ol

> <PUBCHEM_IUPAC_NAME>
1-(6,7-dimethoxyquinazolin-4-yl)-4-iodo-2-prop-2-enylpiperidin-4-ol

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-allyl-1-(6,7-dimethoxyquinazolin-4-yl)-4-iodo-piperidin-4-ol

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

> <PUBCHEM_IUPAC_INCHIKEY>
TVOPTMYAFCFUMI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <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(CC3CC=C)(O)I)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)N3CCC(CC3CC=C)(O)I)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>
2

> <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  18  8
17  21  8
18  22  8
10  2  3
21  23  8
22  23  8
6  14  8
6  19  8
7  17  8
7  19  8
8  13  3

$$$$