10983327
  -OEChem-04262404192D

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    7.9744   -6.5270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4400   -0.9973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.5270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465    2.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3233    0.4926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1720   -1.0174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.0062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    5.5617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2067    1.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4747    2.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1951    0.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981    5.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    5.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0090   -3.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8692   -4.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1373   -4.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9859   -5.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8160    1.8677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4254    2.5626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2694    2.5875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8630    1.9019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4004    0.3975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8069    1.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    1.1172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2444    0.4224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7125   -0.7136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5511   -1.9026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9416   -2.5974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6299   -2.6420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7998    5.3599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4097   -3.7334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6040   -3.7010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3910   -5.3533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5852   -5.3209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.5640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.3370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.4901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    6.5270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    7.1470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    6.5270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 15  2  0  0  0  0
  3 22  1  0  0  0  0
  3 31  1  0  0  0  0
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  4 32  1  0  0  0  0
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  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
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  7 18  1  0  0  0  0
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  9 23  2  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
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 13 40  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
10983327

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
598

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgIQAAAADA7BniY39vfIFACoAyZjdACCiCkxJ6AJ2KA+7piNbqLF+9uUNCpu1hvK6Cew0JMOJEABAgACQABIgAIEAASAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H26ClN5O3/c1-31-20-13-18-19(14-21(20)32-2)26-15-27-22(18)28-9-11-29(12-10-28)23(30)25-8-7-16-3-5-17(24)6-4-16/h3-6,13-15H,7-12H2,1-2H3,(H,25,30)

> <PUBCHEM_IUPAC_INCHIKEY>
RXHOYSVJBBFAPF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
455.1724174

> <PUBCHEM_MOLECULAR_FORMULA>
C23H26ClN5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
455.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C(=O)NCCC4=CC=C(C=C4)Cl)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C(=O)NCCC4=CC=C(C=C4)Cl)OC

> <PUBCHEM_CACTVS_TPSA>
79.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
455.1724174

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  19  8
17  21  8
19  22  8
21  24  8
22  24  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
8  14  8
8  23  8
9  17  8
9  23  8

$$$$