70666064
  -OEChem-04242419122D

 53 55  0     1  0  0  0  0  0999 V2000
    7.1720   -3.7622    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660    2.7822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3233   -2.2523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.2614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7872   -2.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9039   -3.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7757   -3.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660    3.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8160   -0.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0707   -1.2126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2984   -0.7657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2460    3.7822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6  9  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
70666064

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
503

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAGAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgIQAAAADC7BniY39vfIFACgAyZjZACCiCkxJ6AJ2KA+7piNbqLF+9uUNCpu0BvK6Cew0JMOIEARIgADQABAgCJEAAaAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2,5-dichlorophenyl)-N'-(6,7-dimethoxyquinazolin-4-yl)-N'-ethyl-N-methyl-ethane-1,2-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2,5-dichlorophenyl)-N'-(6,7-dimethoxy-4-quinazolinyl)-N'-ethyl-N-methylethane-1,2-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2,5-dichlorophenyl)-<I>N</I>&apos;-(6,7-dimethoxyquinazolin-4-yl)-<I>N</I>&apos;-ethyl-<I>N</I>-methylethane-1,2-diamine

> <PUBCHEM_IUPAC_NAME>
1-(2,5-dichlorophenyl)-N'-(6,7-dimethoxyquinazolin-4-yl)-N'-ethyl-N-methylethane-1,2-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2,5-bis(chloranyl)phenyl]-N'-(6,7-dimethoxyquinazolin-4-yl)-N'-ethyl-N-methyl-ethane-1,2-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-(2,5-dichlorophenyl)-2-(methylamino)ethyl]-(6,7-dimethoxyquinazolin-4-yl)-ethyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24Cl2N4O2/c1-5-27(11-18(24-2)14-8-13(22)6-7-16(14)23)21-15-9-19(28-3)20(29-4)10-17(15)25-12-26-21/h6-10,12,18,24H,5,11H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
WVAPPASODDWHNF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
434.1276314

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24Cl2N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
435.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC(C1=C(C=CC(=C1)Cl)Cl)NC)C2=NC=NC3=CC(=C(C=C32)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC(C1=C(C=CC(=C1)Cl)Cl)NC)C2=NC=NC3=CC(=C(C=C32)OC)OC

> <PUBCHEM_CACTVS_TPSA>
59.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
434.1276314

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  16  8
11  17  8
13  14  8
14  18  8
14  20  8
16  24  8
17  23  8
18  21  8
20  22  8
21  25  8
22  25  8
23  26  8
24  26  8
7  13  8
7  27  8
8  18  8
8  27  8
9  10  3

$$$$