70405128
  -OEChem-05132422492D

 55 58  0     1  0  0  0  0  0999 V2000
    6.2887   -3.2622    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4400   -1.7523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.7720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465    1.7375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1604   -2.7722    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.2641    3.2512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    4.8067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2771   -4.2621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3233   -0.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1951    0.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4632    0.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2067    1.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4747    1.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3118   -1.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    2.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1720   -1.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0206   -3.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0090   -4.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1373   -4.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1257   -5.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8567   -0.5786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4004   -0.3575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8069    0.3281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    0.3623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2444   -0.3325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8160    1.1128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4254    1.8076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2694    1.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8630    1.1469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7813   -1.8870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3908   -1.1922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    4.6049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.3920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5611   -2.9785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5424   -4.5984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5058   -5.7649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1186   -6.3920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7457   -5.7792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.8090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.5820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.7351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    5.7720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.3920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    5.7720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 15  2  0  0  0  0
  3 23  1  0  0  0  0
  3 29  1  0  0  0  0
  4 25  1  0  0  0  0
  4 30  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 24  1  0  0  0  0
  7 16  2  0  0  0  0
  7 21  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 27  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 25  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 45  1  0  0  0  0
 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  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
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70405128

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
667

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAAAAAAA8WIEAAAAAAACx8AAAHgAAQAAADQzBngY39vcIFACoA6Z3ZACCiCkxIqAJ2CG+7JiNLrLE+PuENCpuwBvK6Ce00BMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[1-(6,7-dimethoxyquinazolin-4-yl)-4-piperidyl]-2-(5-methyl-1,2,6-thiadiazin-2-yl)ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[1-(6,7-dimethoxy-4-quinazolinyl)-4-piperidinyl]-2-(5-methyl-1,2,6-thiadiazin-2-yl)ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-2-(5-methyl-1,2,6-thiadiazin-2-yl)ethanone

> <PUBCHEM_IUPAC_NAME>
1-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-2-(5-methyl-1,2,6-thiadiazin-2-yl)ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-2-(5-methyl-1,2,6-thiadiazin-2-yl)ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[1-(6,7-dimethoxyquinazolin-4-yl)-4-piperidyl]-2-(5-methyl-1,2,6-thiadiazin-2-yl)ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25N5O3S/c1-14-4-9-26(30-24-14)12-18(27)15-5-7-25(8-6-15)21-16-10-19(28-2)20(29-3)11-17(16)22-13-23-21/h4,9-11,13,15H,5-8,12H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
GLVRPGCVVXKRGY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
427.16781085

> <PUBCHEM_MOLECULAR_FORMULA>
C21H25N5O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
427.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NSN(C=C1)CC(=O)C2CCN(CC2)C3=NC=NC4=CC(=C(C=C43)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NSN(C=C1)CC(=O)C2CCN(CC2)C3=NC=NC4=CC(=C(C=C43)OC)OC

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
427.16781085

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  18  8
18  19  8
18  20  8
19  22  8
20  23  8
22  25  8
23  25  8
7  16  8
7  21  8
8  19  8
8  21  8

$$$$