PC-Compounds ::= {
{
id {
id cid 68454048
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53
},
element {
f,
f,
o,
o,
o,
o,
o,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
16,
16,
17,
17,
18,
18,
20,
21,
21,
21,
22,
23,
24,
25,
25,
25,
26,
26,
27,
28,
28,
29,
29,
30,
30
},
aid2 {
27,
31,
13,
48,
16,
49,
18,
50,
22,
26,
20,
14,
15,
20,
12,
19,
36,
15,
19,
19,
24,
13,
18,
32,
21,
33,
16,
34,
35,
17,
25,
37,
23,
24,
38,
39,
22,
40,
41,
42,
23,
43,
44,
45,
46,
47,
27,
28,
29,
30,
51,
31,
52,
31,
53
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 9,
top 13,
bottom 18,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 3,
top 12,
bottom 21,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 4,
top 14,
bottom 25,
below 37,
parity any,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 107282, 10, -4 },
{ 3732, 10, -3 },
{ 9868, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 81282, 10, -4 },
{ 6358, 10, -3 },
{ 72641, 10, -4 },
{ 89962, 10, -4 },
{ 98602, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 9, 10, 0 },
{ 72641, 10, -4 },
{ 3732, 10, -3 },
{ 98564, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 6358, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 84604, 10, -4 },
{ 98626, 10, -4 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 81258, 10, -4 },
{ 4269, 10, -3 },
{ 87902, 10, -4 },
{ 8389, 10, -3 },
{ 92364, 10, -4 },
{ 9854, 10, -3 },
{ 104764, 10, -4 },
{ 45981, 10, -4 },
{ 63509, 10, -4 },
{ 3176, 10, -3 },
{ 23291, 10, -4 },
{ 2556, 10, -3 },
{ 112639, 10, -4 },
{ 31951, 10, -4 },
{ 98703, 10, -4 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 }
},
y {
{ 1405, 10, -3 },
{ 4405, 10, -3 },
{ -11292, 10, -4 },
{ -4095, 10, -3 },
{ 3742, 10, -4 },
{ 405, 10, -3 },
{ -1595, 10, -3 },
{ -1595, 10, -3 },
{ -16192, 10, -4 },
{ -16297, 10, -4 },
{ -742, 10, -4 },
{ -11225, 10, -4 },
{ -16258, 10, -4 },
{ -2595, 10, -3 },
{ -1095, 10, -3 },
{ -3095, 10, -3 },
{ -95, 10, -3 },
{ -1225, 10, -4 },
{ -11158, 10, -4 },
{ -1095, 10, -3 },
{ -26258, 10, -4 },
{ -95, 10, -3 },
{ 405, 10, -3 },
{ 4397, 10, -4 },
{ -2595, 10, -3 },
{ 1405, 10, -3 },
{ 1905, 10, -3 },
{ 1905, 10, -3 },
{ 2905, 10, -3 },
{ 2905, 10, -3 },
{ 3405, 10, -3 },
{ -8104, 10, -4 },
{ -10058, 10, -4 },
{ -31776, 10, -4 },
{ -24873, 10, -4 },
{ -22392, 10, -4 },
{ -3405, 10, -3 },
{ 4609, 10, -4 },
{ -2278, 10, -4 },
{ -26234, 10, -4 },
{ -32458, 10, -4 },
{ -26282, 10, -4 },
{ 1025, 10, -3 },
{ 10596, 10, -4 },
{ -20581, 10, -4 },
{ -2285, 10, -3 },
{ -31319, 10, -4 },
{ -14412, 10, -4 },
{ -4405, 10, -3 },
{ 9942, 10, -4 },
{ 1595, 10, -3 },
{ 3215, 10, -3 },
{ 3215, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
10,
10,
11,
11,
12,
13,
15,
16,
17,
17,
20,
22,
26,
26,
27,
28,
29,
30
},
aid2 {
15,
20,
15,
19,
19,
24,
9,
3,
17,
4,
23,
24,
22,
23,
27,
28,
29,
30,
31,
31
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 657, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 10
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 8
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07BB9800000000000000000000000000000000000003C40
8000000000000081C000001F00100800000C3CE19A0E3FB697C81600A802337774028288293120
A009D8A06E4CD88E3EA2C4795E877C28ADD713D8A9A78040000000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "6-(2,4-difluorophenoxy)-2-[[(1R,2R)-2-hydroxy-1-(hydroxyme
thyl)propyl]amino]-8-(2-hydroxypropyl)pyrido[2,3-d]pyrimidin-7-one"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "6-(2,4-difluorophenoxy)-2-[[(2R,3R)-1,3-dihydroxybutan-2-y
l]amino]-8-(2-hydroxypropyl)-7-pyrido[2,3-d]pyrimidinone"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "6-(2,4-difluorophenoxy)-2-[[(2R,3R)-1,3-dihy
droxybutan-2-yl]amino]-8-(2-hydroxypropyl)pyrido[2,3-d]pyrimidin-7-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "6-(2,4-difluorophenoxy)-2-[[(2R,3R)-1,3-dihydroxybutan-2-y
l]amino]-8-(2-hydroxypropyl)pyrido[2,3-d]pyrimidin-7-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "6-[2,4-bis(fluoranyl)phenoxy]-2-[[(2R,3R)-1,3-bis(oxidanyl
)butan-2-yl]amino]-8-(2-oxidanylpropyl)pyrido[2,3-d]pyrimidin-7-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "6-(2,4-difluorophenoxy)-2-[[(1R,2R)-2-hydroxy-1-methylol-p
ropyl]amino]-8-(2-hydroxypropyl)pyrido[2,3-d]pyrimidin-7-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C20H22F2N4O5/c1-10(28)8-26-18-12(7-23-20(25-18)24
-15(9-27)11(2)29)5-17(19(26)30)31-16-4-3-13(21)6-14(16)22/h3-7,10-11,15,27-29H
,8-9H2,1-2H3,(H,23,24,25)/t10?,11-,15-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "BIVFXITWSSDLAT-HUFXEGEASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 13, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "436.15582614"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H22F2N4O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "436.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(CN1C2=NC(=NC=C2C=C(C1=O)OC3=C(C=C(C=C3)F)F)NC(CO)C(C)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[C@H]([C@@H](CO)NC1=NC=C2C=C(C(=O)N(C2=N1)CC(C)O)OC3=C(C=
C(C=C3)F)F)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 128, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "436.15582614"
}
},
count {
heavy-atom 31,
atom-chiral 3,
atom-chiral-def 2,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}