66491876
  -OEChem-05112413442D

 45 48  0     0  0  0  0  0  0999 V2000
    9.8622   -0.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.2072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.2072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.2419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.7072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176    0.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894    1.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0574    1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8009    2.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0690    2.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9408    2.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.8272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.3743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.8272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.0401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3227    1.0011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5170    1.0336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272   -0.3972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.8272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3414    2.6210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5357    2.6535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.4128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -2.0172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9479    3.4472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3297   -1.1822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1267   -1.1822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9042   -0.7442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312    0.1028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2842    0.3297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 26  1  0  0  0  0
  2 12  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 28  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 30  1  0  0  0  0
  5  9  2  0  0  0  0
  5 15  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 31  1  0  0  0  0
 16 21  1  0  0  0  0
 16 32  1  0  0  0  0
 17 22  2  0  0  0  0
 17 33  1  0  0  0  0
 18 23  1  0  0  0  0
 18 34  1  0  0  0  0
 19 24  2  0  0  0  0
 19 35  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 21 36  1  0  0  0  0
 22 25  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 27  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66491876

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
538

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACB0AAAHgAQAAAADAzhmgY/9pLIFACoAjd3dACCiCk1IiAJ2CE+bNiMJnrE/ZuGOajs0BPI6We4ycCOgEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-ethoxyanilino)-5-phenyl-1H-pyrido[2,3-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-ethoxyanilino)-5-phenyl-1H-pyrido[2,3-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-ethoxyanilino)-5-phenyl-1<I>H</I>-pyrido[2,3-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_NAME>
2-(4-ethoxyanilino)-5-phenyl-1H-pyrido[2,3-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(4-ethoxyphenyl)amino]-5-phenyl-1H-pyrido[2,3-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-phenyl-2-(p-phenetidino)-1H-pyrido[2,3-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H18N4O2/c1-2-27-16-10-8-15(9-11-16)23-21-24-19-18(20(26)25-21)17(12-13-22-19)14-6-4-3-5-7-14/h3-13H,2H2,1H3,(H2,22,23,24,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
UVNUDEJZUGYKMT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
358.14297583

> <PUBCHEM_MOLECULAR_FORMULA>
C21H18N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
358.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=C(C=C1)NC2=NC(=O)C3=C(C=CN=C3N2)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=C(C=C1)NC2=NC(=O)C3=C(C=CN=C3N2)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
75.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.14297583

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
10  16  8
10  17  8
13  15  8
14  18  8
14  19  8
16  21  8
17  22  8
18  23  8
19  24  8
20  23  8
20  24  8
21  25  8
22  25  8
3  11  8
3  9  8
5  15  8
5  9  8
6  11  8
6  12  8
7  12  8
7  8  8
7  9  8
8  13  8

$$$$