68453582
  -OEChem-05062403032D

 52 54  0     1  0  0  0  0  0999 V2000
    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
   10.7282   -1.1292    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
    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  0  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
    8.9962   -1.1225    0.0000 C   0  0  2  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
    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
    7.2641   -1.1158    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
    9.8602   -1.6258    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
    9.0000   -0.1225    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
   11.5923   -1.6325    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
    8.4604   -0.8104    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
    8.1258   -2.2392    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
    9.4599   -2.0992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2569   -2.1023    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
    9.6200   -0.1249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0024    0.4975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3800   -0.1201    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
   11.2802   -2.1682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1280   -1.9446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9043   -1.0968    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 26  1  0  0  0  0
  2 30  1  0  0  0  0
  3 13  1  0  0  0  0
  3 46  1  0  0  0  0
  4 17  1  0  0  0  0
  4 24  1  0  0  0  0
  5 21  1  0  0  0  0
  5 25  1  0  0  0  0
  6 16  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
 15  8  1  1  0  0  0
  8 19  1  0  0  0  0
  8 36  1  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 10 19  2  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 13 20  1  0  0  0  0
 13 33  1  0  0  0  0
 14 18  1  0  0  0  0
 14 22  2  0  0  0  0
 15 21  1  0  0  0  0
 15 23  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 35  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 50  1  0  0  0  0
 28 30  2  0  0  0  0
 28 51  1  0  0  0  0
 29 30  1  0  0  0  0
 29 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68453582

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
626

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uYAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBwAAAHwAQCAAADDzhmg4/tpfIFgCoAjN3dAKCiCkxIKAJ2KBuTNiOPqLEeV6HPCis1xPYqaeAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(2,4-difluorophenoxy)-8-(2-hydroxypropyl)-2-[[(1S)-2-methoxy-1-methyl-ethyl]amino]pyrido[2,3-d]pyrimidin-7-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-(2,4-difluorophenoxy)-8-(2-hydroxypropyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]-7-pyrido[2,3-d]pyrimidinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-(2,4-difluorophenoxy)-8-(2-hydroxypropyl)-2-[[(2<I>S</I>)-1-methoxypropan-2-yl]amino]pyrido[2,3-d]pyrimidin-7-one

> <PUBCHEM_IUPAC_NAME>
6-(2,4-difluorophenoxy)-8-(2-hydroxypropyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrido[2,3-d]pyrimidin-7-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[2,4-bis(fluoranyl)phenoxy]-2-[[(2S)-1-methoxypropan-2-yl]amino]-8-(2-oxidanylpropyl)pyrido[2,3-d]pyrimidin-7-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(2,4-difluorophenoxy)-8-(2-hydroxypropyl)-2-[[(1S)-2-methoxy-1-methyl-ethyl]amino]pyrido[2,3-d]pyrimidin-7-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22F2N4O4/c1-11(10-29-3)24-20-23-8-13-6-17(30-16-5-4-14(21)7-15(16)22)19(28)26(9-12(2)27)18(13)25-20/h4-8,11-12,27H,9-10H2,1-3H3,(H,23,24,25)/t11-,12?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DQCLIDXOJNLHFQ-PXYINDEMSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
420.16091152

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22F2N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
420.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CN1C2=NC(=NC=C2C=C(C1=O)OC3=C(C=C(C=C3)F)F)NC(C)COC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](COC)NC1=NC=C2C=C(C(=O)N(C2=N1)CC(C)O)OC3=C(C=C(C=C3)F)F

> <PUBCHEM_CACTVS_TPSA>
96.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
420.16091152

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
10  19  8
10  22  8
12  14  8
14  18  8
14  22  8
16  17  8
17  18  8
24  26  8
24  27  8
26  28  8
27  29  8
28  30  8
29  30  8
13  3  3
7  12  8
7  16  8
15  8  5
9  12  8
9  19  8

$$$$