53232474
  -OEChem-06282408382D

 58 61  0     1  0  0  0  0  0999 V2000
   11.2097    0.2278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456   -3.7722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5333    0.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1370    0.7724    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.4776   -0.7722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8796   -2.2722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456   -0.7722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9972    0.2624    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9856   -0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8796   -1.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4776    0.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3437   -1.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6116   -1.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8689    0.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0796   -1.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2652    0.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0796   -2.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1486    1.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3437    0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2097   -0.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9856   -2.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456   -2.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6116   -2.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4051    0.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2155   -2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884    2.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0203    2.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2999    3.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0319    3.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1717    3.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4567   -0.0414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2656    0.8104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8671    0.1202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9451   -1.7471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7422   -1.7471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1727    0.2119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4094    1.0561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5652    1.2928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5438   -0.9393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8613   -0.1879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6583   -0.1971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7422    1.2028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9451    1.2028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4217   -1.3548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8203   -0.6645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9928   -3.4268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1486   -2.5822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8091    1.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0120    1.2719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9034   -2.2606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6797   -3.1084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5275   -3.3321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7479    1.9785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5536    1.9461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7666    3.5984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5724    3.5660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    4.3922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 22  2  0  0  0  0
  3 24  1  0  0  0  0
  3 58  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 11 19  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 20  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 23  2  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 24  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 21  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  2  0  0  0  0
 18 27  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 28  1  0  0  0  0
 26 53  1  0  0  0  0
 27 29  2  0  0  0  0
 27 54  1  0  0  0  0
 28 30  2  0  0  0  0
 28 55  1  0  0  0  0
 29 30  1  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53232474

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
773

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8QIEAAAAAAACBAAAAHgAACAAADCjhkAYzwIMABgCoAid2dACCAAEhAgAJiAAoZNiKMCLA2ZGHIAhghgLYyEcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
9-[1-[N-(2-hydroxyethyl)anilino]ethyl]-7-methyl-2-morpholino-pyrido[1,2-a]pyrimidin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
9-[1-[N-(2-hydroxyethyl)anilino]ethyl]-7-methyl-2-(4-morpholinyl)-4-pyrido[1,2-a]pyrimidinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
9-[1-[<I>N</I>-(2-hydroxyethyl)anilino]ethyl]-7-methyl-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one

> <PUBCHEM_IUPAC_NAME>
9-[1-[N-(2-hydroxyethyl)anilino]ethyl]-7-methyl-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
9-[1-[2-hydroxyethyl(phenyl)amino]ethyl]-7-methyl-2-morpholin-4-yl-pyrido[1,2-a]pyrimidin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
9-[1-[N-(2-hydroxyethyl)anilino]ethyl]-7-methyl-2-morpholino-pyrido[1,2-a]pyrimidin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H28N4O3/c1-17-14-20(18(2)26(8-11-28)19-6-4-3-5-7-19)23-24-21(15-22(29)27(23)16-17)25-9-12-30-13-10-25/h3-7,14-16,18,28H,8-13H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
VNYXTYFKPUGCCT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
408.21614077

> <PUBCHEM_MOLECULAR_FORMULA>
C23H28N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
408.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN2C(=O)C=C(N=C2C(=C1)C(C)N(CCO)C3=CC=CC=C3)N4CCOCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN2C(=O)C=C(N=C2C(=C1)C(C)N(CCO)C3=CC=CC=C3)N4CCOCC4

> <PUBCHEM_CACTVS_TPSA>
68.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.21614077

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
13  23  8
15  17  8
17  21  8
18  26  8
18  27  8
22  23  8
26  28  8
27  29  8
28  30  8
29  30  8
6  10  8
6  21  8
6  22  8
7  10  8
7  13  8
8  14  3
9  10  8
9  15  8

$$$$
