59420113
  -OEChem-05102419062D

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    6.3981    0.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000    3.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    1.0653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215    0.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1963    2.1498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8010    3.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
59420113

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAEAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHwIAAAAADA7Bni439vcIFACgAyZjZACCiCkxJ6AJ2CA+7piNLuLF+9uENCpuwBvK6Cew0BMOIAABAgICQABAAAIEBASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-chloro-4-fluoro-phenyl)-N-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-chloro-4-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-chloro-4-fluorophenyl)-<I>N</I>-[(3,4-dimethoxyphenyl)methyl]-7-methoxyquinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-(3-chloro-4-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-7-methoxyquinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-chloranyl-4-fluoranyl-phenyl)-N-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3-chloro-4-fluoro-phenyl)-(7-methoxyquinazolin-4-yl)-veratryl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H21ClFN3O3/c1-30-17-6-7-18-21(12-17)27-14-28-24(18)29(16-5-8-20(26)19(25)11-16)13-15-4-9-22(31-2)23(10-15)32-3/h4-12,14H,13H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
GLYGGILFGNRWBA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
453.1255474

> <PUBCHEM_MOLECULAR_FORMULA>
C24H21ClFN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
453.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=C1)C(=NC=N2)N(CC3=CC(=C(C=C3)OC)OC)C4=CC(=C(C=C4)F)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=C1)C(=NC=N2)N(CC3=CC(=C(C=C3)OC)OC)C4=CC(=C(C=C4)F)Cl

> <PUBCHEM_CACTVS_TPSA>
56.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
453.1255474

> <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>
10  13  8
11  15  8
11  16  8
12  18  8
12  19  8
13  14  8
13  17  8
14  21  8
15  20  8
16  22  8
17  24  8
18  26  8
19  27  8
20  23  8
21  25  8
22  23  8
24  25  8
26  29  8
27  29  8
7  10  8
7  28  8
8  14  8
8  28  8

$$$$