69200921
  -OEChem-04262409282D

 65 68  0     1  0  0  0  0  0999 V2000
    4.6660    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.5347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8622   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535   -2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521   -3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316   -3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287   -3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067   -2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082   -1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3252   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2422   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4822   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0382   -3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4182   -2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7841    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1722    3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5522    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 29  1  0  0  0  0
  2 31  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 43  1  0  0  0  0
  5 17  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 17  2  0  0  0  0
  6 21  1  0  0  0  0
  7 21  1  0  0  0  0
  7 30  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 42  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 54  1  0  0  0  0
 24 27  2  0  0  0  0
 24 55  1  0  0  0  0
 25 28  2  0  0  0  0
 25 56  1  0  0  0  0
 26 29  2  0  0  0  0
 26 57  1  0  0  0  0
 27 29  1  0  0  0  0
 27 58  1  0  0  0  0
 28 30  1  0  0  0  0
 28 59  1  0  0  0  0
 30 60  1  0  0  0  0
 31 32  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69200921

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
653

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8WIEAAAAAAACBwAAAHgAQAAAADCzhmgY/9pPIFACoAjd3dACCiCk1IiAJ2KE+bNiMZvrE/ZuWOajk1BPI6ee4QQAMAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-ethoxyphenyl)-2-[1-[(1-isopropyl-4-piperidyl)amino]ethyl]pyrido[2,3-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(4-ethoxyphenyl)-2-[1-[(1-propan-2-yl-4-piperidinyl)amino]ethyl]-4-pyrido[2,3-d]pyrimidinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(4-ethoxyphenyl)-2-[1-[(1-propan-2-ylpiperidin-4-yl)amino]ethyl]pyrido[2,3-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_NAME>
3-(4-ethoxyphenyl)-2-[1-[(1-propan-2-ylpiperidin-4-yl)amino]ethyl]pyrido[2,3-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-ethoxyphenyl)-2-[1-[(1-propan-2-ylpiperidin-4-yl)amino]ethyl]pyrido[2,3-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[1-[(1-isopropyl-4-piperidyl)amino]ethyl]-3-p-phenetyl-pyrido[2,3-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H33N5O2/c1-5-32-21-10-8-20(9-11-21)30-24(28-23-22(25(30)31)7-6-14-26-23)18(4)27-19-12-15-29(16-13-19)17(2)3/h6-11,14,17-19,27H,5,12-13,15-16H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
JDZIVIJRTIOFKT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
435.26342531

> <PUBCHEM_MOLECULAR_FORMULA>
C25H33N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
435.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=C(C=C1)N2C(=O)C3=C(N=CC=C3)N=C2C(C)NC4CCN(CC4)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=C(C=C1)N2C(=O)C3=C(N=CC=C3)N=C2C(C)NC4CCN(CC4)C(C)C

> <PUBCHEM_CACTVS_TPSA>
70.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
435.26342531

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
14  18  3
19  22  8
20  23  8
20  24  8
21  22  8
22  25  8
23  26  8
24  27  8
25  28  8
26  29  8
27  29  8
28  30  8
5  17  8
5  19  8
6  17  8
6  21  8
7  21  8
7  30  8

$$$$