22707531
  -OEChem-04262420582D

 52 55  0     0  0  0  0  0  0999 V2000
    5.4285   -3.2522    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.8924   -3.2922    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4400   -2.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3233   -0.7624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.7513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3580    4.3068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3580    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3118   -1.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2641    3.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1604   -3.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2887   -3.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0206   -3.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2771   -4.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0090   -4.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1373   -5.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8160    0.6128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4254    1.3076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2694    1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8630    0.6469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7125   -1.9685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.8921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    4.1050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4631    3.0821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.2352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    5.2721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.8921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    5.2721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 26  1  0  0  0  0
  3 16  2  0  0  0  0
  4 21  1  0  0  0  0
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  5 31  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
22707531

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
600

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAGAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgIQAAAADA7BniY39vfIFACoAyZjdACCiCkxJ6AJ2CA+7piNbqLF+9vUNCpuxhvK6Cew0BMOIEABAgCCQBBAgAIEAQSAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2,6-dichlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2,6-dichlorophenyl)-4-(6,7-dimethoxy-4-quinazolinyl)-1-piperazinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2,6-dichlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(2,6-dichlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2,6-bis(chloranyl)phenyl]-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2,6-dichlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21Cl2N5O3/c1-30-17-10-13-16(11-18(17)31-2)24-12-25-20(13)27-6-8-28(9-7-27)21(29)26-19-14(22)4-3-5-15(19)23/h3-5,10-12H,6-9H2,1-2H3,(H,26,29)

> <PUBCHEM_IUPAC_INCHIKEY>
PHLDWGWCGWZLDF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
461.1021449

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21Cl2N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
462.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C(=O)NC4=C(C=CC=C4Cl)Cl)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C(=O)NC4=C(C=CC=C4Cl)Cl)OC

> <PUBCHEM_CACTVS_TPSA>
79.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
461.1021449

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
10  18  8
10  22  8
15  17  8
17  18  8
17  19  8
18  20  8
19  21  8
20  23  8
21  23  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
8  15  8
8  22  8

$$$$