PC-Compounds ::= {
{
id {
id cid 439261
},
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,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91
},
element {
p,
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
4,
4,
5,
6,
6,
7,
8,
8,
9,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
19,
20,
21,
22,
23,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
33,
33,
34,
35,
35,
35,
36,
36,
37,
37,
38,
39,
39,
39,
40,
40,
41,
41,
42,
42,
43,
44,
44,
45,
45,
47,
47,
49,
49,
51,
51,
52,
52,
53,
53,
55,
55
},
aid2 {
5,
10,
15,
17,
7,
9,
16,
18,
32,
34,
37,
38,
31,
39,
43,
35,
33,
76,
41,
44,
36,
77,
40,
79,
42,
80,
45,
83,
86,
87,
46,
48,
50,
54,
56,
57,
34,
46,
47,
38,
48,
49,
43,
50,
51,
46,
54,
84,
48,
56,
88,
50,
57,
90,
32,
33,
58,
41,
59,
34,
60,
61,
36,
37,
62,
38,
63,
45,
64,
65,
40,
44,
66,
42,
67,
68,
69,
43,
70,
71,
72,
73,
74,
75,
52,
78,
53,
81,
55,
82,
54,
85,
56,
89,
57,
91
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 31,
above 5,
top 32,
bottom 33,
below 58,
parity any,
type tetrahedral
},
tetrahedral {
center 32,
above 3,
top 31,
bottom 41,
below 59,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 8,
top 34,
bottom 31,
below 60,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 3,
top 25,
bottom 33,
below 61,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 7,
top 36,
bottom 37,
below 62,
parity any,
type tetrahedral
},
tetrahedral {
center 36,
above 11,
top 38,
bottom 35,
below 63,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 4,
top 35,
bottom 45,
below 64,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 4,
top 26,
bottom 36,
below 65,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 6,
top 40,
bottom 44,
below 66,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 12,
top 42,
bottom 39,
below 67,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 13,
top 43,
bottom 40,
below 70,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 6,
top 27,
bottom 42,
below 71,
parity clockwise,
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,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91
},
conformers {
{
x {
{ 35398, 10, -4 },
{ 68909, 10, -4 },
{ 50298, 10, -4 },
{ 99514, 10, -4 },
{ 3133, 10, -3 },
{ 47436, 10, -4 },
{ 74787, 10, -4 },
{ 24608, 10, -4 },
{ 63031, 10, -4 },
{ 39465, 10, -4 },
{ 89344, 10, -4 },
{ 22709, 10, -4 },
{ 37267, 10, -4 },
{ 91543, 10, -4 },
{ 26262, 10, -4 },
{ 76999, 10, -4 },
{ 44533, 10, -4 },
{ 60819, 10, -4 },
{ 59529, 10, -4 },
{ 100559, 10, -4 },
{ 48481, 10, -4 },
{ 42208, 10, -4 },
{ 1352, 10, -2 },
{ 83122, 10, -4 },
{ 42208, 10, -4 },
{ 109219, 10, -4 },
{ 57142, 10, -4 },
{ 50868, 10, -4 },
{ 117879, 10, -4 },
{ 65802, 10, -4 },
{ 37208, 10, -4 },
{ 47208, 10, -4 },
{ 34118, 10, -4 },
{ 42208, 10, -4 },
{ 84732, 10, -4 },
{ 91424, 10, -4 },
{ 89732, 10, -4 },
{ 100559, 10, -4 },
{ 37655, 10, -4 },
{ 32655, 10, -4 },
{ 53086, 10, -4 },
{ 39346, 10, -4 },
{ 48481, 10, -4 },
{ 33587, 10, -4 },
{ 85665, 10, -4 },
{ 50868, 10, -4 },
{ 33548, 10, -4 },
{ 109219, 10, -4 },
{ 117879, 10, -4 },
{ 57142, 10, -4 },
{ 65802, 10, -4 },
{ 33548, 10, -4 },
{ 12654, 10, -3 },
{ 42208, 10, -4 },
{ 74462, 10, -4 },
{ 12654, 10, -3 },
{ 74462, 10, -4 },
{ 31085, 10, -4 },
{ 53332, 10, -4 },
{ 33148, 10, -4 },
{ 36684, 10, -4 },
{ 81356, 10, -4 },
{ 85435, 10, -4 },
{ 93634, 10, -4 },
{ 100235, 10, -4 },
{ 41556, 10, -4 },
{ 29278, 10, -4 },
{ 47514, 10, -4 },
{ 54795, 10, -4 },
{ 44164, 10, -4 },
{ 48157, 10, -4 },
{ 2928, 10, -3 },
{ 28447, 10, -4 },
{ 81358, 10, -4 },
{ 80525, 10, -4 },
{ 2, 10, 0 },
{ 83448, 10, -4 },
{ 28179, 10, -4 },
{ 20188, 10, -4 },
{ 3137, 10, -3 },
{ 117879, 10, -4 },
{ 65802, 10, -4 },
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{ 56238, 10, -4 },
{ 28179, 10, -4 },
{ 21246, 10, -4 },
{ 76351, 10, -4 },
{ 117879, 10, -4 },
{ 131909, 10, -4 },
{ 65802, 10, -4 },
{ 79832, 10, -4 }
},
y {
{ -4014, 10, -4 },
{ -1924, 10, -4 },
{ 22722, 10, -4 },
{ -2387, 10, -4 },
{ 5121, 10, -4 },
{ -32454, 10, -4 },
{ -10014, 10, -4 },
{ 25812, 10, -4 },
{ 6166, 10, -4 },
{ -1315, 10, -3 },
{ -26182, 10, -4 },
{ -40081, 10, -4 },
{ -56249, 10, -4 },
{ 16917, 10, -4 },
{ -8082, 10, -4 },
{ 3954, 10, -4 },
{ 53, 10, -4 },
{ -7802, 10, -4 },
{ 386, 10, -2 },
{ -32333, 10, -4 },
{ -624, 10, -2 },
{ 686, 10, -2 },
{ -32333, 10, -4 },
{ -624, 10, -2 },
{ 386, 10, -2 },
{ -17333, 10, -4 },
{ -474, 10, -2 },
{ 536, 10, -2 },
{ -32333, 10, -4 },
{ -624, 10, -2 },
{ 13211, 10, -4 },
{ 13211, 10, -4 },
{ 22722, 10, -4 },
{ 286, 10, -2 },
{ -8969, 10, -4 },
{ -164, 10, -2 },
{ -308, 10, -4 },
{ -12333, 10, -4 },
{ -30375, 10, -4 },
{ -39036, 10, -4 },
{ 5121, 10, -4 },
{ -46467, 10, -4 },
{ -424, 10, -2 },
{ -2124, 10, -3 },
{ 8827, 10, -4 },
{ 436, 10, -2 },
{ 436, 10, -2 },
{ -27333, 10, -4 },
{ -12333, 10, -4 },
{ -574, 10, -2 },
{ -424, 10, -2 },
{ 536, 10, -2 },
{ -17333, 10, -4 },
{ 586, 10, -2 },
{ -474, 10, -2 },
{ -27333, 10, -4 },
{ -574, 10, -2 },
{ 14181, 10, -4 },
{ 14181, 10, -4 },
{ 28846, 10, -4 },
{ 31414, 10, -4 },
{ -3769, 10, -4 },
{ -18005, 10, -4 },
{ 451, 10, -3 },
{ -18524, 10, -4 },
{ -25557, 10, -4 },
{ -33836, 10, -4 },
{ 2403, 10, -4 },
{ -839, 10, -4 },
{ -50369, 10, -4 },
{ -48591, 10, -4 },
{ -1678, 10, -3 },
{ -24707, 10, -4 },
{ 13287, 10, -4 },
{ 536, 10, -3 },
{ 21663, 10, -4 },
{ -28098, 10, -4 },
{ 405, 10, -2 },
{ -45745, 10, -4 },
{ -58164, 10, -4 },
{ -6133, 10, -4 },
{ -362, 10, -2 },
{ 22581, 10, -4 },
{ 567, 10, -2 },
{ 567, 10, -2 },
{ -4437, 10, -4 },
{ 1012, 10, -3 },
{ -38533, 10, -4 },
{ -14233, 10, -4 },
{ -686, 10, -2 },
{ -443, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wedge-down,
wedge-up,
wedge-down,
wavy,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
42,
43,
47,
49,
51,
52,
53,
55
},
aid2 {
46,
47,
48,
49,
50,
51,
46,
54,
48,
56,
50,
57,
5,
41,
8,
25,
7,
11,
45,
26,
44,
12,
13,
27,
52,
53,
55,
54,
56,
57
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 185, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 22
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 10
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 14
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371F07BBE030000000000000000000000000001224480002040
80000000000000000000001E00100820000814E18006010003C007108840215650808000000002
000800000800408310020080000E40000F17221300C0F030020000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-t
etrahydrofuran-2-yl]methyl
[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(2R,4R,5R)-5-(2,4-dioxopyrimidin
-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]
oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl] hydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2
-oxolanyl]methyl
[(2R,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-2-[[[(2R,4R,5R)-5-(2,4-dioxo-1-pyrimi
dinyl)-4-hydroxy-2-(hydroxymethyl)-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]
-4-hydroxy-3-oxolanyl] hydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(2R,3S,4R,5R)-5-(2,4-dioxopyr
imidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl
[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(2R,
4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)ox
olan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen
phosphate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyox
olan-2-yl]methyl
[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(2R,4R,5R)-5-(2,4-dioxopyrimidin
-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]
-4-hydroxyoxolan-3-yl] hydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(2R,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-[[(
2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-
2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methyl
[(2R,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-2-(hydroxymethyl)-4-oxid
anyl-oxolan-3-yl] hydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-
tetrahydrofuran-2-yl]methyl
[(2R,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-2-[[[(2R,4R,5R)-5-(2,4-diketopyrimid
in-1-yl)-4-hydroxy-2-methylol-tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxym
ethyl]-4-hydroxy-tetrahydrofuran-3-yl] hydrogen phosphate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C27H34N6O22P2/c34-7-10-20(18(40)23(51-10)32-5-2-1
4(36)29-26(32)43)54-57(47,48)50-9-12-21(19(41)24(53-12)33-6-3-15(37)30-27(33)4
4)55-56(45,46)49-8-11-16(38)17(39)22(52-11)31-4-1-13(35)28-25(31)42/h1-6,10-12
,16-24,34,38-41H,7-9H2,(H,45,46)(H,47,48)(H,28,35,42)(H,29,36,43)(H,30,37,44)/
t10-,11-,12-,16-,17-,18-,19-,20?,21?,22-,23-,24-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IYXZIOHPRWAHRB-UEAOPITNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -88, 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 "856.12014073"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H34N6O22P2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "856.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OC3C(OC(C3O)N4C=CC(=
O)NC4=O)COP(=O)(O)OC5C(OC(C5O)N6C=CC(=O)NC6=O)CO)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OC
3[C@H](O[C@H]([C@@H]3O)N4C=CC(=O)NC4=O)COP(=O)(O)OC5[C@H](O[C@H]([C@@H]5O)N6C=
CC(=O)NC6=O)CO)O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 389, 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 "856.12014073"
}
},
count {
heavy-atom 57,
atom-chiral 12,
atom-chiral-def 10,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}