69238358
  -OEChem-04262410592D

 65 65  0     0  0  0  0  0  0999 V2000
    7.4135    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.8271    7.8760    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8760    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4180   10.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6801    7.6349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9481    9.6349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8141   11.1349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9481   12.6349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5462   15.1349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8141    8.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6801    6.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8141    9.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5462    6.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9481   10.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0821   11.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5462    5.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0821   12.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1881   10.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4122    4.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6801    4.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1881   12.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2821   11.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8141   12.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2821   12.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4122    3.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6801    3.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5462    3.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6801   12.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6801   13.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500   11.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5462   14.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4122   13.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2782   14.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4122   15.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2782   15.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2035    8.2425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6021    7.5523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0696    6.7425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4681    6.0523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4247    9.0272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0262    9.7175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1568    6.0272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7582    6.7175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2171    7.9449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4112    9.3249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1953    9.9802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9491    4.9449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1432    4.9449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1953   13.2895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7463   12.4678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9491    3.3249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1432    3.3249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5462    2.5149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2171   12.3249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1432   13.9449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8580   11.6455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0119   11.4153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2421   10.5692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4122   13.0149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8152   13.8249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4122   16.2549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8152   15.4449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4135    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8271    7.8760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    7.8760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 63  1  0  0  0  0
  2 64  1  0  0  0  0
  3 65  1  0  0  0  0
  4 22  1  0  0  0  0
  4 30  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 44  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 45  1  0  0  0  0
  7 14  2  0  0  0  0
  7 23  1  0  0  0  0
  8 17  1  0  0  0  0
  8 23  2  0  0  0  0
  9 31  1  0  0  0  0
  9 34  2  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 16  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 46  1  0  0  0  0
 19 25  1  0  0  0  0
 19 47  1  0  0  0  0
 20 26  2  0  0  0  0
 20 48  1  0  0  0  0
 21 24  2  0  0  0  0
 21 49  1  0  0  0  0
 22 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 50  1  0  0  0  0
 25 27  2  0  0  0  0
 25 51  1  0  0  0  0
 26 27  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 29  2  3  0  0  0
 28 54  1  0  0  0  0
 29 31  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 59  1  0  0  0  0
 33 35  2  0  0  0  0
 33 60  1  0  0  0  0
 34 35  1  0  0  0  0
 34 61  1  0  0  0  0
 35 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69238358

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
552

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAGAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx/AAAHgAQAAAADAzBnwY/9vbIFACgAzZnZACCiCkxIqAJ2KA+bJiMbuLE+duUNChs0BPI6CewwJAOAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N'-[6-methoxy-2-[2-(2-pyridyl)vinyl]quinazolin-4-yl]-N-(2-phenylethyl)ethane-1,2-diamine;trihydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
N'-[6-methoxy-2-[2-(2-pyridinyl)ethenyl]-4-quinazolinyl]-N-(2-phenylethyl)ethane-1,2-diamine;trihydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>&apos;-[6-methoxy-2-(2-pyridin-2-ylethenyl)quinazolin-4-yl]-<I>N</I>-(2-phenylethyl)ethane-1,2-diamine;trihydrochloride

> <PUBCHEM_IUPAC_NAME>
N'-[6-methoxy-2-(2-pyridin-2-ylethenyl)quinazolin-4-yl]-N-(2-phenylethyl)ethane-1,2-diamine;trihydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N'-[6-methoxy-2-(2-pyridin-2-ylethenyl)quinazolin-4-yl]-N-(2-phenylethyl)ethane-1,2-diamine;trihydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[6-methoxy-2-[2-(2-pyridyl)vinyl]quinazolin-4-yl]-[2-(phenethylamino)ethyl]amine;trihydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H27N5O.3ClH/c1-32-22-11-12-24-23(19-22)26(29-18-17-27-16-14-20-7-3-2-4-8-20)31-25(30-24)13-10-21-9-5-6-15-28-21;;;/h2-13,15,19,27H,14,16-18H2,1H3,(H,29,30,31);3*1H

> <PUBCHEM_IUPAC_INCHIKEY>
NOOMVMFOKSEYCD-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
533.151594

> <PUBCHEM_MOLECULAR_FORMULA>
C26H30Cl3N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
534.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=C1)N=C(N=C2NCCNCCC3=CC=CC=C3)C=CC4=CC=CC=N4.Cl.Cl.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=C1)N=C(N=C2NCCNCCC3=CC=CC=C3)C=CC4=CC=CC=N4.Cl.Cl.Cl

> <PUBCHEM_CACTVS_TPSA>
72

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
533.151594

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
4

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  15  8
15  17  8
15  18  8
16  19  8
16  20  8
17  21  8
18  22  8
19  25  8
20  26  8
21  24  8
22  24  8
25  27  8
26  27  8
28  29  1
31  32  8
32  33  8
33  35  8
34  35  8
7  14  8
7  23  8
8  17  8
8  23  8
9  31  8
9  34  8

$$$$