PC-Compounds ::= {
{
id {
id cid 71300905
},
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,
92,
93
},
element {
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
4,
4,
5,
6,
6,
7,
8,
9,
9,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
19,
20,
21,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
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,
46,
46,
49,
49,
50,
50,
52,
52,
53,
53,
56,
56
},
aid2 {
7,
8,
15,
17,
5,
10,
16,
18,
32,
34,
37,
38,
31,
39,
43,
35,
41,
33,
76,
44,
36,
77,
40,
79,
42,
80,
45,
83,
85,
86,
47,
48,
51,
55,
34,
46,
47,
38,
48,
49,
43,
50,
51,
48,
55,
87,
47,
54,
51,
57,
54,
90,
91,
57,
92,
93,
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,
56,
82,
54,
84,
55,
88,
57,
89
},
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
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 33,
bottom 32,
below 58,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 3,
top 31,
bottom 41,
below 59,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 9,
top 34,
bottom 31,
below 60,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 3,
top 23,
bottom 33,
below 61,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 7,
top 36,
bottom 37,
below 62,
parity clockwise,
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 24,
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 25,
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,
92,
93
},
conformers {
{
x {
{ 105673, 10, -4 },
{ 88917, 10, -4 },
{ 117711, 10, -4 },
{ 120573, 10, -4 },
{ 92985, 10, -4 },
{ 61056, 10, -4 },
{ 101605, 10, -4 },
{ 10974, 10, -3 },
{ 107542, 10, -4 },
{ 8485, 10, -3 },
{ 94883, 10, -4 },
{ 85782, 10, -4 },
{ 71225, 10, -4 },
{ 133306, 10, -4 },
{ 96537, 10, -4 },
{ 79782, 10, -4 },
{ 114808, 10, -4 },
{ 98052, 10, -4 },
{ 118756, 10, -4 },
{ 129804, 10, -4 },
{ 4269, 10, -3 },
{ 112483, 10, -4 },
{ 127417, 10, -4 },
{ 112483, 10, -4 },
{ 5135, 10, -3 },
{ 121144, 10, -4 },
{ 136077, 10, -4 },
{ 3403, 10, -3 },
{ 153397, 10, -4 },
{ 25369, 10, -4 },
{ 10293, 10, -3 },
{ 10793, 10, -3 },
{ 109621, 10, -4 },
{ 118756, 10, -4 },
{ 107483, 10, -4 },
{ 104393, 10, -4 },
{ 117483, 10, -4 },
{ 112483, 10, -4 },
{ 70837, 10, -4 },
{ 75837, 10, -4 },
{ 103862, 10, -4 },
{ 69146, 10, -4 },
{ 6001, 10, -3 },
{ 74904, 10, -4 },
{ 123361, 10, -4 },
{ 136077, 10, -4 },
{ 127417, 10, -4 },
{ 121144, 10, -4 },
{ 103823, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 144737, 10, -4 },
{ 103823, 10, -4 },
{ 144737, 10, -4 },
{ 112483, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 100708, 10, -4 },
{ 111831, 10, -4 },
{ 114439, 10, -4 },
{ 118432, 10, -4 },
{ 10136, 10, -3 },
{ 103423, 10, -4 },
{ 123607, 10, -4 },
{ 106959, 10, -4 },
{ 66935, 10, -4 },
{ 78059, 10, -4 },
{ 99555, 10, -4 },
{ 98722, 10, -4 },
{ 64328, 10, -4 },
{ 60335, 10, -4 },
{ 75337, 10, -4 },
{ 68889, 10, -4 },
{ 117789, 10, -4 },
{ 12507, 10, -3 },
{ 101645, 10, -4 },
{ 90275, 10, -4 },
{ 136077, 10, -4 },
{ 88304, 10, -4 },
{ 77122, 10, -4 },
{ 98454, 10, -4 },
{ 5672, 10, -3 },
{ 136951, 10, -4 },
{ 150107, 10, -4 },
{ 91521, 10, -4 },
{ 79134, 10, -4 },
{ 126513, 10, -4 },
{ 98454, 10, -4 },
{ 4269, 10, -3 },
{ 153397, 10, -4 },
{ 158767, 10, -4 },
{ 25369, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 15064, 10, -4 },
{ -30138, 10, -4 },
{ -13376, 10, -4 },
{ 418, 10, -2 },
{ -21002, 10, -4 },
{ -51533, 10, -4 },
{ 242, 10, -2 },
{ 5929, 10, -4 },
{ -3717, 10, -3 },
{ -39273, 10, -4 },
{ 44891, 10, -4 },
{ -59159, 10, -4 },
{ -75327, 10, -4 },
{ 25245, 10, -4 },
{ 10997, 10, -4 },
{ -2607, 10, -3 },
{ 19132, 10, -4 },
{ -34205, 10, -4 },
{ -43321, 10, -4 },
{ 57678, 10, -4 },
{ -51478, 10, -4 },
{ 87678, 10, -4 },
{ -28321, 10, -4 },
{ 57678, 10, -4 },
{ -66478, 10, -4 },
{ 72678, 10, -4 },
{ -43321, 10, -4 },
{ -66478, 10, -4 },
{ -43321, 10, -4 },
{ -81478, 10, -4 },
{ -19957, 10, -4 },
{ -11297, 10, -4 },
{ -27388, 10, -4 },
{ -23321, 10, -4 },
{ 3229, 10, -3 },
{ 418, 10, -2 },
{ 3229, 10, -3 },
{ 47678, 10, -4 },
{ -49454, 10, -4 },
{ -58114, 10, -4 },
{ -2161, 10, -4 },
{ -65546, 10, -4 },
{ -61478, 10, -4 },
{ -40319, 10, -4 },
{ 242, 10, -2 },
{ -23321, 10, -4 },
{ -38321, 10, -4 },
{ 62678, 10, -4 },
{ 62678, 10, -4 },
{ -76478, 10, -4 },
{ -61478, 10, -4 },
{ -28321, 10, -4 },
{ 72678, 10, -4 },
{ -38321, 10, -4 },
{ 77678, 10, -4 },
{ -81478, 10, -4 },
{ -76478, 10, -4 },
{ -25745, 10, -4 },
{ -6478, 10, -4 },
{ -3129, 10, -3 },
{ -29513, 10, -4 },
{ 3326, 10, -3 },
{ 47924, 10, -4 },
{ 3326, 10, -3 },
{ 50493, 10, -4 },
{ -44636, 10, -4 },
{ -63902, 10, -4 },
{ 2299, 10, -4 },
{ -5628, 10, -4 },
{ -69448, 10, -4 },
{ -6767, 10, -3 },
{ -34134, 10, -4 },
{ -38819, 10, -4 },
{ 21482, 10, -4 },
{ 1824, 10, -3 },
{ -39086, 10, -4 },
{ 40742, 10, -4 },
{ -17121, 10, -4 },
{ -64824, 10, -4 },
{ -77243, 10, -4 },
{ 59578, 10, -4 },
{ -79578, 10, -4 },
{ 20229, 10, -4 },
{ -25221, 10, -4 },
{ 14641, 10, -4 },
{ -19904, 10, -4 },
{ 75778, 10, -4 },
{ 75778, 10, -4 },
{ -87678, 10, -4 },
{ -49521, 10, -4 },
{ -40221, 10, -4 },
{ -87678, 10, -4 },
{ -78378, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
42,
43,
46,
49,
50,
52,
53,
56
},
aid2 {
46,
47,
48,
49,
50,
51,
48,
55,
47,
54,
51,
57,
5,
41,
9,
23,
7,
11,
45,
24,
44,
12,
13,
25,
52,
53,
56,
54,
55,
57
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 188, 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 "2021.10.14"
},
value ival 20
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371F07BFE030000000000000000000000000001224480002040
80000000000000000000001E00100820000814E18006010003C00710A840237674808000010002
000800001800508310020080000E40000F17221300C0F030020000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-[[(2R,3S
,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]me
thoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methyl
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahy
drofuran-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 "2021.10.14"
},
value sval "[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3-[[(2R,3S,
4R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydrox
yphosphoryl]oxy-4-hydroxy-2-oxolanyl]methyl
[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-4-hydroxy-2-(hydroxymethyl)-3-oxol
anyl] hydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(2R,3S,4R,5R)-5-(4-amino-2-ox
opyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-ox
opyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydr
oxyoxolan-2-yl]methyl
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydr
oxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,
4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydrox
yphosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-
3-yl] hydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)
-3-[[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidany
l)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methyl
[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-2-(hydroxymethyl)-4-o
xidanyl-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 "2021.10.14"
},
value sval "[(2R,3S,4R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[(2R,3
S,4R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]
methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methyl
[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-4-hydroxy-2-methylol-tetrahydrofu
ran-3-yl] hydrogen phosphate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C27H36N8O20P2/c28-13-1-4-33(25(42)30-13)22-17(39)
16(38)11(52-22)8-49-56(45,46)55-21-12(53-24(19(21)41)34-5-2-14(29)31-26(34)43)
9-50-57(47,48)54-20-10(7-36)51-23(18(20)40)35-6-3-15(37)32-27(35)44/h1-6,10-12
,16-24,36,38-41H,7-9H2,(H,45,46)(H,47,48)(H2,28,30,42)(H2,29,31,43)(H,32,37,44
)/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 "2021.10.14"
},
value sval "XPFZOWKWZLVXSK-GDDMVZOWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -94, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "854.15210956"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C27H36N8O20P2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "854.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OC3C(OC(C3O)N4C=CC(=
NC4=O)N)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 "2021.10.14"
},
value sval "C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[
C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=CC(=NC4=O)N)COP(=O)(O)O[C@@H]5[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 "2021.10.14"
},
value fval { 407, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "854.15210956"
}
},
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
}
}
}