69238338
  -OEChem-05092400322D

 58 59  0     0  0  0  0  0  0999 V2000
    6.2172    8.6200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9816   11.2530    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6265    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4191    3.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9492    2.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4133    0.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8152    4.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9492    5.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8152    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5473    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8152    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6813    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6813    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5473    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9492    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0832    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0832    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1892    3.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8152    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1892    5.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2832    4.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2832    5.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6813    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6813    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8152    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5511    4.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9492    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8152    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0832    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9492    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0832    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8152    2.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5473    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2047    1.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6032    0.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0798    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2827    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2827    0.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0798    0.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1579    2.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7593    2.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4123    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4133    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9502    0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1964    2.9654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1964    6.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7474    5.4529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2182    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2182    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8591    4.6306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0130    4.4004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432    3.5544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9492    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3522    8.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5462    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9492    9.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9816   11.2530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    5.6265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 57  1  0  0  0  0
  3 58  1  0  0  0  0
  4 21  1  0  0  0  0
  4 26  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 42  1  0  0  0  0
  6 10  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  7 15  2  0  0  0  0
  7 19  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 33  1  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 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 45  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  2  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 22 47  1  0  0  0  0
 23 24  2  0  0  0  0
 23 48  1  0  0  0  0
 24 25  1  0  0  0  0
 24 49  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 29  1  0  0  0  0
 27 53  1  0  0  0  0
 28 30  2  0  0  0  0
 28 54  1  0  0  0  0
 29 31  2  0  0  0  0
 29 55  1  0  0  0  0
 30 31  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69238338

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
531

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAGAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHgIQAAAADC7BnyYz9vbIFACgAyZiZACCiCkhJ6AJmKA+bpiMLqLF+9uENChs0BPI6CewwBAOBEABAAACAAAIgQIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N4-[2-[(Z)-2-(4-chlorophenyl)vinyl]-6-methoxy-quinazolin-4-yl]cyclohexane-1,4-diamine;dihydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
N4-[2-[(Z)-2-(4-chlorophenyl)ethenyl]-6-methoxy-4-quinazolinyl]cyclohexane-1,4-diamine;dihydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-<I>N</I>-[2-[(<I>Z</I>)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]cyclohexane-1,4-diamine;dihydrochloride

> <PUBCHEM_IUPAC_NAME>
4-N-[2-[(Z)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]cyclohexane-1,4-diamine;dihydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N4-[2-[(Z)-2-(4-chlorophenyl)ethenyl]-6-methoxy-quinazolin-4-yl]cyclohexane-1,4-diamine;dihydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-aminocyclohexyl)-[2-[(Z)-2-(4-chlorophenyl)vinyl]-6-methoxy-quinazolin-4-yl]amine;dihydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H25ClN4O.2ClH/c1-29-19-11-12-21-20(14-19)23(26-18-9-7-17(25)8-10-18)28-22(27-21)13-4-15-2-5-16(24)6-3-15;;/h2-6,11-14,17-18H,7-10,25H2,1H3,(H,26,27,28);2*1H/b13-4-;;

> <PUBCHEM_IUPAC_INCHIKEY>
BYEWWANVNBZKBV-OTUVBFGZSA-N

> <PUBCHEM_EXACT_MASS>
480.125045

> <PUBCHEM_MOLECULAR_FORMULA>
C23H27Cl3N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
481.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=C1)N=C(N=C2NC3CCC(CC3)N)C=CC4=CC=C(C=C4)Cl.Cl.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=C1)N=C(N=C2NC3CCC(CC3)N)/C=C\C4=CC=C(C=C4)Cl.Cl.Cl

> <PUBCHEM_CACTVS_TPSA>
73.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
480.125045

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  16  8
16  17  8
16  18  8
17  20  8
18  21  8
20  22  8
21  22  8
25  27  8
25  28  8
27  29  8
28  30  8
29  31  8
30  31  8
7  15  8
7  19  8
8  17  8
8  19  8

$$$$