70328592
  -OEChem-04262423292D

 56 59  0     1  0  0  0  0  0999 V2000
    8.0907   -1.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0116   -3.2422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014    1.2421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014    3.2421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3819    0.2075    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.2995    1.7213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3934    3.2768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -1.2824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3588   -1.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6268   -1.7723    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5101   -0.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2305   -1.3024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2421   -0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7666   -1.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6152   -2.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3934    1.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949   -1.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435   -3.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8833   -2.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4995    1.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4995    2.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6335    1.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2995    2.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6335    3.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7674    1.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7674    2.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0354    1.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014    4.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4887   -2.1323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9548   -2.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7518   -2.2719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340   -1.1524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3048    0.3026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8983   -0.3830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2233   -1.9224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8514   -0.4172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4608    0.2777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1706   -0.7920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736   -0.7828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1486   -3.0884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616   -1.4361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0835   -2.4323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7363   -3.8822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6335    0.6221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8352    3.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6335    3.8621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -4.2349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928   -4.8621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -4.2493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3454    2.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4985    2.0521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7254    1.2052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5214    4.2421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014    4.8621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814    4.2421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  1  0  0  0
  1 43  1  0  0  0  0
  2 19  1  0  0  0  0
  2 27  1  0  0  0  0
  3 25  1  0  0  0  0
  3 28  1  0  0  0  0
  4 26  1  0  0  0  0
  4 29  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  6 23  1  0  0  0  0
  7 21  1  0  0  0  0
  7 23  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  6  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  2  0  0  0  0
 15 41  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
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 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 25 26  2  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
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 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70328592

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
613

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8WIEAAAAAAACx8AAAHgAACAAADRzhngY39vcIFgCgAyZjZACCiCkxIqAJ2CA+7JiPPqLE+duEdCpuwBva6Cew0BMOoEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,5S)-1-(6,7-dimethoxyquinazolin-4-yl)-5-(4-methoxycyclohexa-2,4-dien-1-yl)piperidin-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,5S)-1-(6,7-dimethoxy-4-quinazolinyl)-5-(4-methoxy-1-cyclohexa-2,4-dienyl)-3-piperidinol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>,5<I>S</I>)-1-(6,7-dimethoxyquinazolin-4-yl)-5-(4-methoxycyclohexa-2,4-dien-1-yl)piperidin-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,5S)-1-(6,7-dimethoxyquinazolin-4-yl)-5-(4-methoxycyclohexa-2,4-dien-1-yl)piperidin-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,5S)-1-(6,7-dimethoxyquinazolin-4-yl)-5-(4-methoxycyclohexa-2,4-dien-1-yl)piperidin-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,5S)-1-(6,7-dimethoxyquinazolin-4-yl)-5-(4-methoxycyclohexa-2,4-dien-1-yl)piperidin-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H27N3O4/c1-27-17-6-4-14(5-7-17)15-8-16(26)12-25(11-15)22-18-9-20(28-2)21(29-3)10-19(18)23-13-24-22/h4,6-7,9-10,13-16,26H,5,8,11-12H2,1-3H3/t14?,15-,16+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NLEFYUNLVGAURM-JAIYHHTPSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
397.20015635

> <PUBCHEM_MOLECULAR_FORMULA>
C22H27N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
397.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CCC(C=C1)C2CC(CN(C2)C3=NC=NC4=CC(=C(C=C43)OC)OC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CCC(C=C1)[C@@H]2C[C@@H](CN(C2)C3=NC=NC4=CC(=C(C=C43)OC)OC)O

> <PUBCHEM_CACTVS_TPSA>
76.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
397.20015635

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
12  1  5
10  14  3
16  20  8
20  21  8
20  22  8
21  24  8
22  25  8
24  26  8
25  26  8
6  16  8
6  23  8
7  21  8
7  23  8
8  30  6

$$$$