22707488
  -OEChem-04242400472D

 52 55  0     0  0  0  0  0  0999 V2000
    8.8692   -4.7922    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1257   -5.7720    0.0000 F   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
    6.3233   -0.2624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3580    4.8067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3118   -1.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2641    4.2929    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
    7.1604   -2.7722    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
    6.2887   -3.2622    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
    6.2771   -4.2621    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
    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
    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
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    4.5981    5.3920    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
    8.5611   -2.9785    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>
22707488

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
612

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHwIQAAAADA7Bni439vfIFACoAyZjdACCiCkxJ6AJ2CA+7piNbqLF+9uUNCpu1hvK6Cew0BMOIEABAgICQABAgAIEBASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-chloro-4-fluoro-phenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-chloro-4-fluorophenyl)-4-(6,7-dimethoxy-4-quinazolinyl)-1-piperazinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-chloro-4-fluorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(3-chloro-4-fluorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-chloranyl-4-fluoranyl-phenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3-chloro-4-fluoro-phenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21ClFN5O3/c1-30-18-10-14-17(11-19(18)31-2)24-12-25-20(14)27-5-7-28(8-6-27)21(29)26-13-3-4-16(23)15(22)9-13/h3-4,9-12H,5-8H2,1-2H3,(H,26,29)

> <PUBCHEM_IUPAC_INCHIKEY>
IVCFIDMEAYLANK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
445.1316954

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21ClFN5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
445.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C(=O)NC4=CC(=C(C=C4)F)Cl)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C(=O)NC4=CC(=C(C=C4)F)Cl)OC

> <PUBCHEM_CACTVS_TPSA>
79.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
445.1316954

> <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

$$$$