10895914
  -OEChem-05092409172D

 57 60  0     0  0  0  0  0  0999 V2000
    5.4054   -5.2621    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465    1.2275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3233   -0.7724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.7413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4400   -2.2623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1720   -2.2823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    4.2967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1488   -4.2822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2067    0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4747    0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320    2.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4285   -3.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5567   -3.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1604   -3.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5452   -4.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000    2.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734   -5.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8248   -3.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8132   -4.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8160    0.6028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4254    1.2976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2694    1.3225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8630    0.6369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4004   -0.8675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8069   -0.1818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539   -0.1477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2444   -0.8425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7125   -1.9785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.8821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    4.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6338   -3.8472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0403   -3.1616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7037   -2.6222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.0721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.2251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6662   -5.8620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2915   -3.4159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2460    5.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2728   -5.0358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 21  1  0  0  0  0
  2 29  1  0  0  0  0
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  3 32  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  2  0  0  0  0
  6 22  1  0  0  0  0
  7 16  2  0  0  0  0
  7 23  1  0  0  0  0
  8 16  1  0  0  0  0
  8 26  1  0  0  0  0
  8 43  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  2  0  0  0  0
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 11 34  1  0  0  0  0
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 29 49  1  0  0  0  0
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 31 53  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
10895914

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
708

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgIQAAAADA7BniY39vfIFACwAyZjZACCiCkxJ6AJ2CA+7piNbqLF+9uUNCpuwBvK6Cew0BMOIEABAgADQABAgAIEAAaAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N'-[(2-chlorophenyl)methyl]-N-cyano-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamidine

> <PUBCHEM_IUPAC_CAS_NAME>
N'-[(2-chlorophenyl)methyl]-N-cyano-4-(6,7-dimethoxy-4-quinazolinyl)-1-piperazinecarboximidamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>&apos;-[(2-chlorophenyl)methyl]-<I>N</I>-cyano-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboximidamide

> <PUBCHEM_IUPAC_NAME>
N'-[(2-chlorophenyl)methyl]-N-cyano-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboximidamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N'-[(2-chlorophenyl)methyl]-N-cyano-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboximidamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N'-(2-chlorobenzyl)-N-cyano-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamidine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H24ClN7O2/c1-32-20-11-17-19(12-21(20)33-2)28-15-29-22(17)30-7-9-31(10-8-30)23(27-14-25)26-13-16-5-3-4-6-18(16)24/h3-6,11-12,15H,7-10,13H2,1-2H3,(H,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
BLMKQJNQUNDICW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
465.1680007

> <PUBCHEM_MOLECULAR_FORMULA>
C23H24ClN7O2

> <PUBCHEM_MOLECULAR_WEIGHT>
465.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C(=NCC4=CC=CC=C4Cl)NC#N)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C(=NCC4=CC=CC=C4Cl)NC#N)OC

> <PUBCHEM_CACTVS_TPSA>
98.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
465.1680007

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
15  17  8
17  18  8
17  19  8
18  20  8
19  21  8
20  24  8
21  24  8
25  27  8
25  28  8
27  30  8
28  31  8
30  33  8
31  33  8
6  15  8
6  22  8
9  18  8
9  22  8

$$$$