69374203
  -OEChem-05102423042D

 52 54  0     1  0  0  0  0  0999 V2000
    9.0000   -0.1225    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.4050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -1.6258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -1.6192    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.3580   -1.6297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.0742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1244   -2.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9884   -3.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    0.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.1225    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9846   -4.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -3.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5142   -2.5091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -3.2009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5986   -3.2325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2027   -2.5407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    1.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -2.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -3.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9938   -1.7425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3646   -4.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9822   -4.7425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6046   -4.1249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   -1.3179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 27  1  0  0  0  0
  3 31  1  0  0  0  0
  4 14  1  0  0  0  0
  4 48  1  0  0  0  0
  5 19  1  0  0  0  0
  5 26  1  0  0  0  0
  6 16  2  0  0  0  0
  7 24  1  0  0  0  0
  7 49  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  2  0  0  0  0
 10 18  1  0  0  0  0
 11 18  2  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 14 23  1  0  0  0  0
 14 34  1  0  0  0  0
 15 20  1  0  0  0  0
 15 22  2  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 19 20  2  0  0  0  0
 20 37  1  0  0  0  0
 21 25  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 50  1  0  0  0  0
 29 31  2  0  0  0  0
 29 51  1  0  0  0  0
 30 31  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69374203

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
661

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uYAAAgAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBwAAAHwAgCAAADBThmg4/tpcIFgCoAjN3dAKCiCkxIKAJ2CBuTNiOPqLEeV6HPCisxxPYqaeAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(2,4-difluorophenoxy)-2-[[hydroxy(iodo)methyl]-propyl-amino]-8-(2-hydroxypropyl)pyrido[2,3-d]pyrimidin-7-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-(2,4-difluorophenoxy)-2-[[hydroxy(iodo)methyl]-propylamino]-8-(2-hydroxypropyl)-7-pyrido[2,3-d]pyrimidinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-(2,4-difluorophenoxy)-2-[[hydroxy(iodo)methyl]-propylamino]-8-(2-hydroxypropyl)pyrido[2,3-d]pyrimidin-7-one

> <PUBCHEM_IUPAC_NAME>
6-(2,4-difluorophenoxy)-2-[[hydroxy(iodo)methyl]-propylamino]-8-(2-hydroxypropyl)pyrido[2,3-d]pyrimidin-7-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[2,4-bis(fluoranyl)phenoxy]-2-[[iodanyl(oxidanyl)methyl]-propyl-amino]-8-(2-oxidanylpropyl)pyrido[2,3-d]pyrimidin-7-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(2,4-difluorophenoxy)-2-[[hydroxy(iodo)methyl]-propyl-amino]-8-(2-hydroxypropyl)pyrido[2,3-d]pyrimidin-7-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21F2IN4O4/c1-3-6-26(19(23)30)20-24-9-12-7-16(31-15-5-4-13(21)8-14(15)22)18(29)27(10-11(2)28)17(12)25-20/h4-5,7-9,11,19,28,30H,3,6,10H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
IYFCDYAQJMLKJZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
546.05756

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21F2IN4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
546.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN(C1=NC=C2C=C(C(=O)N(C2=N1)CC(C)O)OC3=C(C=C(C=C3)F)F)C(O)I

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN(C1=NC=C2C=C(C(=O)N(C2=N1)CC(C)O)OC3=C(C=C(C=C3)F)F)C(O)I

> <PUBCHEM_CACTVS_TPSA>
99

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
546.05756

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  13  8
10  18  8
11  18  8
11  22  8
13  15  8
15  20  8
15  22  8
16  19  8
19  20  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8
14  4  3
24  7  3
8  13  8
8  16  8

$$$$