69910528
  -OEChem-04252401352D

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    8.1301    1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8046   -1.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9213   -3.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3426    2.6745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.3648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    3.3899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    2.6996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720   -1.5562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
69910528

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
451

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAGAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAACx/AAAHgIQAAAADA+hnmY39vbIFACgAyZjZACCiCkxJ6AJ2CA+7piNLuLF+tvGPCruwBvK6Cew0BMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-chloro-6-methoxy-2-pyridyl)-7-(3-chloropropoxy)-6-methoxy-quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-chloro-6-methoxy-2-pyridinyl)-7-(3-chloropropoxy)-6-methoxy-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-chloro-6-methoxypyridin-2-yl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-(3-chloro-6-methoxypyridin-2-yl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-chloranyl-6-methoxy-pyridin-2-yl)-7-(3-chloranylpropoxy)-6-methoxy-quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3-chloro-6-methoxy-2-pyridyl)-[7-(3-chloropropoxy)-6-methoxy-quinazolin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18Cl2N4O3/c1-25-14-8-11-13(9-15(14)27-7-3-6-19)21-10-22-17(11)24-18-12(20)4-5-16(23-18)26-2/h4-5,8-10H,3,6-7H2,1-2H3,(H,21,22,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
YLQRIZZUDMPEFY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
408.0755958

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18Cl2N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
409.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=NC(=C(C=C1)Cl)NC2=NC=NC3=CC(=C(C=C32)OC)OCCCCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=NC(=C(C=C1)Cl)NC2=NC=NC3=CC(=C(C=C32)OC)OCCCCl

> <PUBCHEM_CACTVS_TPSA>
78.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.0755958

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  11  8
10  14  8
10  16  8
11  15  8
12  13  8
12  15  8
13  14  8
19  22  8
22  24  8
24  26  8
25  26  8
7  11  8
7  21  8
8  16  8
8  21  8
9  19  8
9  25  8

$$$$