69378416
  -OEChem-05122420342D

 52 54  0     0  0  0  0  0  0999 V2000
    4.6660    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.2847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407   -3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422   -2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6862   -5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3062   -4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7841    4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856    4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1722    4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5522    5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 22  1  0  0  0  0
  2 27  1  0  0  0  0
  3 23  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 33  1  0  0  0  0
  6  9  2  0  0  0  0
  6 15  1  0  0  0  0
  7 15  1  0  0  0  0
  7 25  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 16 23  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  2  0  0  0  0
 18 39  1  0  0  0  0
 19 24  2  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 28  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69378416

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
572

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBwAAAHgAQAAAADAzhmgY/9pPIFACoArd3dACCiCk1IiAJ2KE+bNiMJvrE/ZuGOajk1BPI6ee4QQAMAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-ethoxyphenyl)-2-[2-(3-oxobutylamino)ethyl]pyrido[2,3-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(4-ethoxyphenyl)-2-[2-(3-oxobutylamino)ethyl]-4-pyrido[2,3-d]pyrimidinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(4-ethoxyphenyl)-2-[2-(3-oxobutylamino)ethyl]pyrido[2,3-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_NAME>
3-(4-ethoxyphenyl)-2-[2-(3-oxobutylamino)ethyl]pyrido[2,3-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-ethoxyphenyl)-2-[2-(3-oxidanylidenebutylamino)ethyl]pyrido[2,3-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-(3-ketobutylamino)ethyl]-3-p-phenetyl-pyrido[2,3-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24N4O3/c1-3-28-17-8-6-16(7-9-17)25-19(11-14-22-13-10-15(2)26)24-20-18(21(25)27)5-4-12-23-20/h4-9,12,22H,3,10-11,13-14H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
FYGQZXHWUUYRFA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
380.18484064

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
380.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=C(C=C1)N2C(=NC3=C(C2=O)C=CC=N3)CCNCCC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=C(C=C1)N2C(=NC3=C(C2=O)C=CC=N3)CCNCCC(=O)C

> <PUBCHEM_CACTVS_TPSA>
83.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
380.18484064

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
11  17  8
11  18  8
12  14  8
14  15  8
14  19  8
17  20  8
18  21  8
19  24  8
20  22  8
21  22  8
24  25  8
4  12  8
4  9  8
6  15  8
6  9  8
7  15  8
7  25  8

$$$$