69907678
  -OEChem-05102412042D

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    7.1894   -4.0072    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -0.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1301   -0.4936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7931   -3.5373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981    0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641   -0.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -1.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0727   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9444   -2.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0611   -3.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8046   -2.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9213   -4.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5366   -2.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.9196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    2.6098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    2.6349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.9446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720   -2.3111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    3.4196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    4.1098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    0.8601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9516   -1.4074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -1.9728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -1.9728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9142   -4.6472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2204   -3.0907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0699   -2.8736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8527   -2.0241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
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  4 25  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
69907678

> <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/hnmY/9vbIFACgAzZnZACCiCkxJ6AB2CA+7piNLuLF+tvGPCru0BvK6Cew0BMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(5-chloro-2-methoxy-4-pyridyl)-7-(3-chloropropoxy)-6-methoxy-quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-(5-chloro-2-methoxy-4-pyridinyl)-7-(3-chloropropoxy)-6-methoxy-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(5-chloro-2-methoxypyridin-4-yl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-(5-chloro-2-methoxypyridin-4-yl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(5-chloranyl-2-methoxy-pyridin-4-yl)-7-(3-chloranylpropoxy)-6-methoxy-quinazolin-4-amine

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18Cl2N4O3/c1-25-15-6-11-13(7-16(15)27-5-3-4-19)22-10-23-18(11)24-14-8-17(26-2)21-9-12(14)20/h6-10H,3-5H2,1-2H3,(H,21,22,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
IGEJWUXKZIPCNV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
408.0755958

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18Cl2N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
409.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=NC=C3Cl)OC)OCCCCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=NC=C3Cl)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  15  8
11  16  8
12  13  8
12  16  8
13  14  8
19  22  8
19  23  8
22  24  8
23  26  8
7  11  8
7  21  8
8  15  8
8  21  8
9  24  8
9  26  8

$$$$