70204852
  -OEChem-04262423152D

 72 75  0     1  0  0  0  0  0999 V2000
    9.7942    0.7722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.7722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2747   -0.2624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2862    2.8068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923    1.2514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.2722    0.0000 C   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
   11.5263    0.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    2.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2862    0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1349   -0.7724    0.0000 C   0  0  3  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
   14.1233   -1.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0066   -0.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923    2.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9835   -2.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2516   -2.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9719   -3.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2400   -3.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1002   -3.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.0378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -2.3104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.6202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.2471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.2471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -2.7028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -2.7028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -0.1452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -0.8355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063   -0.8104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -0.1202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -2.7028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -2.7028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.2529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.2529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.1522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    3.3922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1420   -0.1524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7342   -0.5662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.7028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.7028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3104   -0.8229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5471    0.0213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7028    0.2580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7281    2.6051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.1909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.2648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4142    3.7722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.3922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1742    3.7722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5240   -1.9785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7182   -1.9461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5052   -3.5984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6995   -3.5660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0930   -4.3922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  2 26  1  0  0  0  0
  3 18  2  0  0  0  0
  4 20  1  0  0  0  0
  4 31  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 55  1  0  0  0  0
  7 23  1  0  0  0  0
  7 29  2  0  0  0  0
  8 24  2  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 37  1  0  0  0  0
 10 12  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 13  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 16  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 18  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 52  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 22 53  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 54  1  0  0  0  0
 26 30  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 32  2  0  0  0  0
 27 33  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 61  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 32 34  1  0  0  0  0
 32 68  1  0  0  0  0
 33 35  2  0  0  0  0
 33 69  1  0  0  0  0
 34 36  2  0  0  0  0
 34 70  1  0  0  0  0
 35 36  1  0  0  0  0
 35 71  1  0  0  0  0
 36 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70204852

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
654

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgAQAAAADSzhngY3/vfIFACoAybzbACCiCkxIqAJ2KE+7JiNLqrE+duGPCru0BvK6Cew0JMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 3-[4-[[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]oxymethyl]-1-piperidyl]propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-[4-[[7-methoxy-4-(1-phenylethylamino)-6-quinazolinyl]oxymethyl]-1-piperidinyl]propanoic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 3-[4-[[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]oxymethyl]piperidin-1-yl]propanoate

> <PUBCHEM_IUPAC_NAME>
ethyl 3-[4-[[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]oxymethyl]piperidin-1-yl]propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 3-[4-[[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]oxymethyl]piperidin-1-yl]propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[4-[[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]oxymethyl]piperidino]propionic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H36N4O4/c1-4-35-27(33)12-15-32-13-10-21(11-14-32)18-36-26-16-23-24(17-25(26)34-3)29-19-30-28(23)31-20(2)22-8-6-5-7-9-22/h5-9,16-17,19-21H,4,10-15,18H2,1-3H3,(H,29,30,31)

> <PUBCHEM_IUPAC_INCHIKEY>
XFEIZABUCUEEKI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
492.27365564

> <PUBCHEM_MOLECULAR_FORMULA>
C28H36N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
492.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)CCN1CCC(CC1)COC2=C(C=C3C(=C2)C(=NC=N3)NC(C)C4=CC=CC=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)CCN1CCC(CC1)COC2=C(C=C3C(=C2)C(=NC=N3)NC(C)C4=CC=CC=C4)OC

> <PUBCHEM_CACTVS_TPSA>
85.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
492.27365564

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
17  19  8
17  20  8
19  21  8
20  22  8
21  23  8
21  24  8
22  23  8
25  28  3
27  32  8
27  33  8
32  34  8
33  35  8
34  36  8
35  36  8
7  23  8
7  29  8
8  24  8
8  29  8

$$$$