11732691
  -OEChem-05052418202D

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    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
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    8.0206   -3.7822    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
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    7.1373   -5.2721    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
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    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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    7.1301   -5.8920    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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M  END
> <PUBCHEM_COMPOUND_CID>
11732691

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
577

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgIQAAAADA7BniY39vfIFACoAyZjdACCiCkxJ6AJ2CA+7piNbqLF+9vUNCpu1hvK6Cew0BMOIEABAgACQBBAgAIEAASAIAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22ClN5O3/c1-29-18-11-14-17(12-19(18)30-2)23-13-24-20(14)26-7-9-27(10-8-26)21(28)25-16-6-4-3-5-15(16)22/h3-6,11-13H,7-10H2,1-2H3,(H,25,28)

> <PUBCHEM_IUPAC_INCHIKEY>
GOVBQSNETQQWLT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
427.1411173

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22ClN5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
427.9

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

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

> <PUBCHEM_CACTVS_TPSA>
79.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
427.1411173

> <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>
14  16  8
16  17  8
16  18  8
17  19  8
18  20  8
19  22  8
20  22  8
23  24  8
23  25  8
24  26  8
25  27  8
26  29  8
27  29  8
7  14  8
7  21  8
9  17  8
9  21  8

$$$$