69877054
  -OEChem-04192417452D

 56 57  0     0  0  0  0  0  0999 V2000
   13.1458    8.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5542    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5796   11.1084    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4195    3.4508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9496    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8156    3.9750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9496    5.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8156    1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8156    0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6817    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6817    0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5477    1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5477    0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9496    3.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0836    3.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0836    4.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1897    3.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8156    4.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1897    5.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2836    3.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2836    4.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6817    5.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6817    6.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5477    6.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516    3.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5477    7.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4137    6.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4137    8.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2798    6.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2798    7.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8156    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2051    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6036    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0802    2.9499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2831    2.9499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2831    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0802    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1583    1.8673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7598    2.5576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7598    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1583    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4127    2.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    2.8203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    6.1296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479    5.3078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2186    5.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1447    6.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8595    4.4856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0134    4.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436    3.4093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0108    8.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4137    5.8550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4137    9.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8167    6.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    5.5542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5796   11.1084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 55  1  0  0  0  0
  3 56  1  0  0  0  0
  4 20  1  0  0  0  0
  4 25  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 42  1  0  0  0  0
  6 14  2  0  0  0  0
  6 18  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 43  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  2  3  0  0  0
 22 46  1  0  0  0  0
 23 24  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 28  1  0  0  0  0
 26 51  1  0  0  0  0
 27 29  2  0  0  0  0
 27 52  1  0  0  0  0
 28 30  2  0  0  0  0
 28 53  1  0  0  0  0
 29 30  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69877054

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
502

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAGAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHgIQAAAADC7BnyYz9vbIFACgAyZiZACCiCkhJ6AJmKA+bpiMLqLF+9uENChs0BPI6CewwBAOBEABAAACAAAIgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-(4-chlorophenyl)vinyl]-N-cyclohexyl-6-methoxy-quinazolin-4-amine;dihydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-(4-chlorophenyl)ethenyl]-N-cyclohexyl-6-methoxy-4-quinazolinamine;dihydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-(4-chlorophenyl)ethenyl]-<I>N</I>-cyclohexyl-6-methoxyquinazolin-4-amine;dihydrochloride

> <PUBCHEM_IUPAC_NAME>
2-[2-(4-chlorophenyl)ethenyl]-N-cyclohexyl-6-methoxyquinazolin-4-amine;dihydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-(4-chlorophenyl)ethenyl]-N-cyclohexyl-6-methoxy-quinazolin-4-amine;dihydrochloride

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H24ClN3O.2ClH/c1-28-19-12-13-21-20(15-19)23(25-18-5-3-2-4-6-18)27-22(26-21)14-9-16-7-10-17(24)11-8-16;;/h7-15,18H,2-6H2,1H3,(H,25,26,27);2*1H

> <PUBCHEM_IUPAC_INCHIKEY>
NIVSZBIFOYWYNW-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
465.114146

> <PUBCHEM_MOLECULAR_FORMULA>
C23H26Cl3N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
466.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=C1)N=C(N=C2NC3CCCCC3)C=CC4=CC=C(C=C4)Cl.Cl.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=C1)N=C(N=C2NC3CCCCC3)C=CC4=CC=C(C=C4)Cl.Cl.Cl

> <PUBCHEM_CACTVS_TPSA>
47

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
465.114146

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  15  8
15  16  8
15  17  8
16  19  8
17  20  8
19  21  8
20  21  8
22  23  1
24  26  8
24  27  8
26  28  8
27  29  8
28  30  8
29  30  8
6  14  8
6  18  8
7  16  8
7  18  8

$$$$