PC-Compounds ::= {
{
id {
id cid 10920041
},
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 {
s,
s,
p,
p,
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,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
8,
8,
9,
10,
10,
11,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
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,
54,
54,
55,
55
},
aid2 {
3,
86,
4,
7,
12,
18,
9,
11,
17,
32,
34,
37,
38,
31,
39,
43,
35,
33,
76,
41,
44,
36,
77,
40,
79,
42,
80,
45,
83,
87,
46,
48,
50,
53,
56,
57,
34,
46,
47,
38,
48,
49,
43,
50,
51,
46,
53,
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,
54,
81,
55,
82,
53,
85,
56,
89,
57,
91
},
order {
single,
single,
double,
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,
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 7,
top 33,
bottom 32,
below 58,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 5,
top 31,
bottom 41,
below 59,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 10,
top 34,
bottom 31,
below 60,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 5,
top 25,
bottom 33,
below 61,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 9,
top 36,
bottom 37,
below 62,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 13,
top 38,
bottom 35,
below 63,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 6,
top 35,
bottom 45,
below 64,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 6,
top 26,
bottom 36,
below 65,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 8,
top 40,
bottom 44,
below 66,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 14,
top 42,
bottom 39,
below 67,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 15,
top 43,
bottom 40,
below 70,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 8,
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 {
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{ 61038, 10, -4 },
{ 35617, 10, -4 },
{ 69129, 10, -4 },
{ 50518, 10, -4 },
{ 99733, 10, -4 },
{ 3155, 10, -3 },
{ 32874, 10, -4 },
{ 75006, 10, -4 },
{ 24827, 10, -4 },
{ 63251, 10, -4 },
{ 39684, 10, -4 },
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{ 2, 10, 0 },
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y {
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{ 37096, 10, -4 },
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{ 52096, 10, -4 },
{ 52096, 10, -4 },
{ -18836, 10, -4 },
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{ 13857, 10, -4 },
{ 3016, 10, -3 },
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{ 48996, 10, -4 },
{ -19182, 10, -4 },
{ -35803, 10, -4 },
{ 2364, 10, -4 },
{ -52527, 10, -4 },
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{ 18617, 10, -4 },
{ -30036, 10, -4 },
{ -5736, 10, -4 },
{ -6254, 10, -3 },
{ -68373, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
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,
54,
55
},
aid2 {
46,
47,
48,
49,
50,
51,
46,
53,
48,
56,
50,
57,
7,
41,
10,
25,
9,
13,
45,
26,
44,
14,
15,
27,
52,
54,
55,
53,
56,
57
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 186, 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 '00000371F07BBE036000000000000000000000000001224480002040
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 "1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-
1-yl)-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethy
l)tetrahydrofuran-3-yl]oxy-hydroxy-phosphinothioyl]oxymethyl]-4-hydroxy-tetrah
ydrofuran-3-yl]oxy-sulfanyl-phosphoryl]oxymethyl]-3,4-dihydroxy-tetrahydrofura
n-2-yl]pyrimidine-2,4-dione"
},
{
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 "1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimid
inyl)-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-4-hydroxy-2-(hydroxymethy
l)-3-oxolanyl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxy-3-oxolanyl]oxy-m
ercaptophosphoryl]oxymethyl]-3,4-dihydroxy-2-oxolanyl]pyrimidine-2,4-dione"
},
{
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 "1-[(2R,3R,4S,5R)-5-[[[(2R
I>,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(2R,
3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydrox
ymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl
]oxy-sulfanylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dio
ne"
},
{
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 "1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-
1-yl)-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethy
l)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-s
ulfanylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione"
},
{
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 "1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylide
ne)pyrimidin-1-yl]-2-[[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]
-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]oxy-oxidanyl-phosphinothioyl]oxymeth
yl]-4-oxidanyl-oxolan-3-yl]oxy-sulfanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl
)oxolan-2-yl]pyrimidine-2,4-dione"
},
{
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 "1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin
-1-yl)-2-[[[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-4-hydroxy-2-methylol-te
trahydrofuran-3-yl]oxy-hydroxy-thiophosphoryl]oxymethyl]-4-hydroxy-tetrahydrof
uran-3-yl]oxy-mercapto-phosphoryl]oxymethyl]-3,4-dihydroxy-tetrahydrofuran-2-y
l]pyrimidine-2,4-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C27H34N6O20P2S2/c34-7-10-20(18(40)23(49-10)32-5-2
-14(36)29-26(32)43)52-55(46,57)48-9-12-21(19(41)24(51-12)33-6-3-15(37)30-27(33
)44)53-54(45,56)47-8-11-16(38)17(39)22(50-11)31-4-1-13(35)28-25(31)42/h1-6,10-
12,16-24,34,38-41H,7-9H2,(H,45,56)(H,46,57)(H,28,35,42)(H,29,36,43)(H,30,37,44
)/t10-,11-,12-,16-,17-,18-,19-,20-,21-,22-,23-,24-,54?,55?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FGFUQZHMHHUSTQ-RFGASAPJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -61, 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 "888.07445384"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H34N6O20P2S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "888.7"
},
{
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)(OC3C(OC(C3O)N4C=CC(=O)
NC4=O)COP(=S)(O)OC5C(OC(C5O)N6C=CC(=O)NC6=O)CO)S)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[C@
@H]3[C@H](O[C@H]([C@@H]3O)N4C=CC(=O)NC4=O)COP(=S)(O)O[C@@H]5[C@H](O[C@H]([C@@H
]5O)N6C=CC(=O)NC6=O)CO)S)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 { 384, 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 "888.07445384"
}
},
count {
heavy-atom 57,
atom-chiral 12,
atom-chiral-def 12,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}