69955910
  -OEChem-04262412012D

 60 63  0     1  0  0  0  0  0999 V2000
    3.7320   -3.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7278    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.0785   -0.2624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.2514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    2.8068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320   -0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9387   -0.7724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641    1.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9271   -1.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8105   -0.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7873   -2.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0554   -2.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7758   -3.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0438   -3.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9040   -3.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.3355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.6452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.1452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.8355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.6452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.3355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.8104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.1202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -4.2648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.0378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -3.1909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3982   -1.0762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5380   -0.5662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.3922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1142   -0.8229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3510    0.0213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5067    0.2580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3278   -1.9785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5221   -1.9461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    2.6051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3091   -3.5984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5034   -3.5660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8969   -4.3922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    3.7722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.3922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    3.7722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  2  0  0  0  0
  4 22  1  0  0  0  0
  4 32  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
 16  6  1  6  0  0  0
  6 19  1  0  0  0  0
  6 47  1  0  0  0  0
  7 19  2  0  0  0  0
  7 28  1  0  0  0  0
  8 21  1  0  0  0  0
  8 28  2  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 15  1  1  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 14  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
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 23  1  0  0  0  0
 16 25  1  0  0  0  0
 16 45  1  0  0  0  0
 17 20  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 46  1  0  0  0  0
 21 24  2  0  0  0  0
 22 24  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 29  1  0  0  0  0
 26 52  1  0  0  0  0
 27 30  2  0  0  0  0
 27 53  1  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
 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69955910

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
603

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgAQAAAADDzhngY3/vfIFACoAybzbACCiCkxIqAJ2KC+7JiPLqLE+fuHPCru0Bva6Cew0JMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6R)-4-[2-[7-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]oxyethyl]-6-methyl-morpholin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(6R)-4-[2-[[7-methoxy-4-[[(1R)-1-phenylethyl]amino]-6-quinazolinyl]oxy]ethyl]-6-methyl-2-morpholinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>R</I>)-4-[2-[7-methoxy-4-[[(1<I>R</I>)-1-phenylethyl]amino]quinazolin-6-yl]oxyethyl]-6-methylmorpholin-2-one

> <PUBCHEM_IUPAC_NAME>
(6R)-4-[2-[7-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]oxyethyl]-6-methylmorpholin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6R)-4-[2-[7-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]oxyethyl]-6-methyl-morpholin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6R)-4-[2-[7-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]oxyethyl]-6-methyl-morpholin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H28N4O4/c1-16-13-28(14-23(29)32-16)9-10-31-22-11-19-20(12-21(22)30-3)25-15-26-24(19)27-17(2)18-7-5-4-6-8-18/h4-8,11-12,15-17H,9-10,13-14H2,1-3H3,(H,25,26,27)/t16-,17-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PXDBSNNJZMFALW-IAGOWNOFSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
436.21105539

> <PUBCHEM_MOLECULAR_FORMULA>
C24H28N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
436.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CN(CC(=O)O1)CCOC2=C(C=C3C(=C2)C(=NC=N3)NC(C)C4=CC=CC=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CN(CC(=O)O1)CCOC2=C(C=C3C(=C2)C(=NC=N3)N[C@H](C)C4=CC=CC=C4)OC

> <PUBCHEM_CACTVS_TPSA>
85.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
436.21105539

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
10  15  5
17  20  8
17  22  8
18  19  8
18  20  8
18  21  8
21  24  8
22  24  8
23  26  8
23  27  8
26  29  8
27  30  8
29  31  8
30  31  8
16  6  6
7  19  8
7  28  8
8  21  8
8  28  8

$$$$