11016082
  -OEChem-04262404162D

 57 60  0     0  0  0  0  0  0999 V2000
    2.0000   -3.2322    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9014    2.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014    4.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3819    1.2175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3588   -0.7824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2995    2.7312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4754   -2.2723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2074   -2.2923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3934    4.2867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1842   -4.2922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2421    0.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5101    0.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2305   -0.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3934    2.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3472   -1.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4995    2.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4995    3.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6335    2.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6335    4.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7674    2.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2995    3.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4639   -3.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7674    3.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5921   -3.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1958   -3.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319   -3.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5806   -4.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0354    2.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -3.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7088   -5.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014    5.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486   -4.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8514    0.5928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4608    1.2876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3048    1.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8983    0.6269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4358   -0.8775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8423   -0.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8893   -0.1577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798   -0.8525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6335    1.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7478   -1.9886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6335    4.8721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8352    4.0849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6692   -3.8572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0757   -3.1716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7391   -2.6322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1139   -5.0783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3454    3.2890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4985    3.0621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7254    2.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7016   -5.8720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5214    5.2521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014    5.8721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814    5.2521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081   -5.0458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 21  1  0  0  0  0
  2 29  1  0  0  0  0
  3 24  1  0  0  0  0
  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
 10 26  3  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 20 24  1  0  0  0  0
 20 44  1  0  0  0  0
 21 24  2  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 27 30  1  0  0  0  0
 27 48  1  0  0  0  0
 28 31  2  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 33  2  0  0  0  0
 31 33  1  0  0  0  0
 31 53  1  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
 33 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11016082

> <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+9uUNCpuwBvK6Cew0BMOIEABIgACQABAgAJEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N'-[(3-chlorophenyl)methyl]-N-cyano-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamidine

> <PUBCHEM_IUPAC_CAS_NAME>
N'-[(3-chlorophenyl)methyl]-N-cyano-4-(6,7-dimethoxy-4-quinazolinyl)-1-piperazinecarboximidamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>&apos;-[(3-chlorophenyl)methyl]-<I>N</I>-cyano-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboximidamide

> <PUBCHEM_IUPAC_NAME>
N'-[(3-chlorophenyl)methyl]-N-cyano-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboximidamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N'-[(3-chlorophenyl)methyl]-N-cyano-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboximidamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N'-(3-chlorobenzyl)-N-cyano-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamidine

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

> <PUBCHEM_IUPAC_INCHIKEY>
QGAVMOVWHHZUBR-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=C4)Cl)NC#N)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C(=NCC4=CC(=CC=C4)Cl)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

$$$$