58770799
  -OEChem-04262402432D

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    7.1257   -5.7720    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    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
    6.3233   -0.2624    0.0000 N   0  0  0  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
    7.1720   -1.7723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1604   -2.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2887   -3.2622    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
    6.2771   -4.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660    5.7720    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
    6.8870    2.0412    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
    7.4004   -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
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    7.7125   -1.4686    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
    5.7554   -2.9460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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M  END
> <PUBCHEM_COMPOUND_CID>
58770799

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
567

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgIQAAAADQ7BniY31vfIFACoAyRjdACCiCkxJ6AJ2CA+7piNLqLF+9uENCpu1hvK6Cew0PMOIEBBAgACQABAgIIEAASAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H23ClN4O3/c1-29-19-11-17-18(12-20(19)30-2)24-13-25-21(17)14-7-9-27(10-8-14)22(28)26-16-5-3-15(23)4-6-16/h3-6,11-14H,7-10H2,1-2H3,(H,26,28)

> <PUBCHEM_IUPAC_INCHIKEY>
YJPKFDBDIQRXTA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
426.1458683

> <PUBCHEM_MOLECULAR_FORMULA>
C22H23ClN4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
426.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)C3CCN(CC3)C(=O)NC4=CC=C(C=C4)Cl)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)C3CCN(CC3)C(=O)NC4=CC=C(C=C4)Cl)OC

> <PUBCHEM_CACTVS_TPSA>
76.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.1458683

> <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  15  8
15  17  8
15  18  8
17  20  8
18  21  8
20  22  8
21  22  8
23  24  8
23  25  8
24  26  8
25  27  8
26  30  8
27  30  8
6  14  8
6  19  8
8  17  8
8  19  8

$$$$