PC-Compounds ::= {
{
id {
id cid 71306351
},
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,
94,
95,
96
},
element {
p,
p,
p,
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
5,
5,
6,
7,
8,
8,
9,
10,
11,
11,
12,
13,
14,
17,
18,
19,
20,
21,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
34,
34,
34,
35,
35,
35,
36,
37,
37,
38,
38,
38,
39,
40,
40,
41,
41,
41,
42,
42,
43,
43,
43,
44,
45,
45,
46,
46,
47,
47,
49,
49,
51,
51,
53,
53,
54,
54,
57,
57
},
aid2 {
7,
9,
13,
15,
6,
10,
14,
16,
12,
20,
21,
22,
33,
36,
37,
39,
32,
35,
41,
44,
40,
46,
42,
81,
45,
84,
86,
48,
50,
52,
93,
94,
36,
47,
48,
39,
49,
50,
44,
51,
52,
48,
55,
50,
56,
52,
58,
55,
89,
90,
56,
91,
92,
58,
95,
96,
33,
34,
59,
40,
60,
36,
61,
62,
37,
38,
63,
64,
45,
65,
39,
66,
67,
68,
69,
70,
42,
46,
71,
43,
72,
44,
73,
74,
75,
76,
77,
78,
79,
53,
80,
54,
82,
57,
83,
55,
85,
56,
87,
58,
88
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 32,
above 6,
top 34,
bottom 33,
below 59,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 4,
top 32,
bottom 40,
below 60,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 7,
top 38,
bottom 37,
below 63,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 4,
top 23,
bottom 34,
below 64,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 5,
top 35,
bottom 45,
below 65,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 5,
top 24,
bottom 38,
below 68,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 8,
top 42,
bottom 46,
below 71,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 11,
top 43,
bottom 41,
below 72,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 8,
top 25,
bottom 43,
below 75,
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,
94,
95,
96
},
conformers {
{
x {
{ 143696, 10, -4 },
{ 96172, 10, -4 },
{ 162262, 10, -4 },
{ 125085, 10, -4 },
{ 174301, 10, -4 },
{ 106117, 10, -4 },
{ 149574, 10, -4 },
{ 65404, 10, -4 },
{ 137818, 10, -4 },
{ 86227, 10, -4 },
{ 65792, 10, -4 },
{ 16633, 10, -3 },
{ 151786, 10, -4 },
{ 95127, 10, -4 },
{ 135606, 10, -4 },
{ 97217, 10, -4 },
{ 134316, 10, -4 },
{ 175346, 10, -4 },
{ 59781, 10, -4 },
{ 171398, 10, -4 },
{ 158195, 10, -4 },
{ 153127, 10, -4 },
{ 116995, 10, -4 },
{ 184006, 10, -4 },
{ 48191, 10, -4 },
{ 125655, 10, -4 },
{ 192666, 10, -4 },
{ 42839, 10, -4 },
{ 116995, 10, -4 },
{ 209987, 10, -4 },
{ 25896, 10, -4 },
{ 111995, 10, -4 },
{ 121995, 10, -4 },
{ 108905, 10, -4 },
{ 159519, 10, -4 },
{ 116995, 10, -4 },
{ 164519, 10, -4 },
{ 16621, 10, -3 },
{ 175346, 10, -4 },
{ 127873, 10, -4 },
{ 70404, 10, -4 },
{ 63712, 10, -4 },
{ 54577, 10, -4 },
{ 55622, 10, -4 },
{ 160452, 10, -4 },
{ 80349, 10, -4 },
{ 108335, 10, -4 },
{ 125655, 10, -4 },
{ 192666, 10, -4 },
{ 184006, 10, -4 },
{ 3868, 10, -3 },
{ 5027, 10, -3 },
{ 108335, 10, -4 },
{ 201327, 10, -4 },
{ 116995, 10, -4 },
{ 201327, 10, -4 },
{ 31249, 10, -4 },
{ 33328, 10, -4 },
{ 11481, 10, -3 },
{ 128119, 10, -4 },
{ 105805, 10, -4 },
{ 103241, 10, -4 },
{ 157297, 10, -4 },
{ 122519, 10, -4 },
{ 168421, 10, -4 },
{ 161195, 10, -4 },
{ 16931, 10, -3 },
{ 175021, 10, -4 },
{ 122301, 10, -4 },
{ 129582, 10, -4 },
{ 73781, 10, -4 },
{ 58894, 10, -4 },
{ 48512, 10, -4 },
{ 52661, 10, -4 },
{ 57227, 10, -4 },
{ 156145, 10, -4 },
{ 155312, 10, -4 },
{ 7864, 10, -3 },
{ 85922, 10, -4 },
{ 102966, 10, -4 },
{ 61184, 10, -4 },
{ 192666, 10, -4 },
{ 37391, 10, -4 },
{ 151138, 10, -4 },
{ 102966, 10, -4 },
{ 100143, 10, -4 },
{ 206696, 10, -4 },
{ 25352, 10, -4 },
{ 111626, 10, -4 },
{ 122365, 10, -4 },
{ 215356, 10, -4 },
{ 209987, 10, -4 },
{ 172046, 10, -4 },
{ 161839, 10, -4 },
{ 2, 10, 0 },
{ 27186, 10, -4 }
},
y {
{ -18507, 10, -4 },
{ -10417, 10, -4 },
{ 9469, 10, -4 },
{ 6138, 10, -4 },
{ -18971, 10, -4 },
{ -11462, 10, -4 },
{ -26597, 10, -4 },
{ -7756, 10, -4 },
{ -10417, 10, -4 },
{ -9372, 10, -4 },
{ -3363, 10, -3 },
{ 334, 10, -4 },
{ -12629, 10, -4 },
{ -20362, 10, -4 },
{ -24385, 10, -4 },
{ -472, 10, -4 },
{ 22016, 10, -4 },
{ -48916, 10, -4 },
{ 9727, 10, -4 },
{ 13537, 10, -4 },
{ 18605, 10, -4 },
{ 5402, 10, -4 },
{ 22016, 10, -4 },
{ -33916, 10, -4 },
{ -3144, 10, -4 },
{ 37016, 10, -4 },
{ -48916, 10, -4 },
{ 13328, 10, -4 },
{ 52016, 10, -4 },
{ -48916, 10, -4 },
{ 1693, 10, -3 },
{ -3372, 10, -4 },
{ -3372, 10, -4 },
{ 6138, 10, -4 },
{ -25552, 10, -4 },
{ 12016, 10, -4 },
{ -16892, 10, -4 },
{ -32984, 10, -4 },
{ -28916, 10, -4 },
{ -11462, 10, -4 },
{ -16417, 10, -4 },
{ -23848, 10, -4 },
{ -19781, 10, -4 },
{ -9836, 10, -4 },
{ -7756, 10, -4 },
{ -17462, 10, -4 },
{ 27016, 10, -4 },
{ 27016, 10, -4 },
{ -28916, 10, -4 },
{ -43916, 10, -4 },
{ -6234, 10, -4 },
{ 6637, 10, -4 },
{ 37016, 10, -4 },
{ -33916, 10, -4 },
{ 42016, 10, -4 },
{ -43916, 10, -4 },
{ 457, 10, -4 },
{ 10238, 10, -4 },
{ -8896, 10, -4 },
{ -2402, 10, -4 },
{ 11508, 10, -4 },
{ 3617, 10, -4 },
{ -3134, 10, -3 },
{ 14831, 10, -4 },
{ -12074, 10, -4 },
{ -36628, 10, -4 },
{ -38353, 10, -4 },
{ -35108, 10, -4 },
{ -1418, 10, -3 },
{ -17422, 10, -4 },
{ -11217, 10, -4 },
{ -2775, 10, -3 },
{ -18492, 10, -4 },
{ -25677, 10, -4 },
{ -3847, 10, -4 },
{ -3297, 10, -4 },
{ -11223, 10, -4 },
{ -23422, 10, -4 },
{ -2018, 10, -3 },
{ 23916, 10, -4 },
{ -37778, 10, -4 },
{ -22716, 10, -4 },
{ -12299, 10, -4 },
{ -6463, 10, -4 },
{ 40116, 10, -4 },
{ -24007, 10, -4 },
{ -30816, 10, -4 },
{ -1459, 10, -4 },
{ 55116, 10, -4 },
{ 55116, 10, -4 },
{ -45816, 10, -4 },
{ -55116, 10, -4 },
{ 19703, 10, -4 },
{ 23621, 10, -4 },
{ 15014, 10, -4 },
{ 22994, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
32,
33,
35,
36,
37,
39,
41,
42,
44,
47,
49,
51,
53,
54,
57
},
aid2 {
47,
48,
49,
50,
51,
52,
48,
55,
50,
56,
52,
58,
6,
40,
7,
23,
45,
24,
46,
11,
25,
53,
54,
57,
55,
56,
58
}
}
}
}
}
},
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 { 198, 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 19
},
{
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 8
},
{
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 16
},
{
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 '00000371F07BFE030000000000000000000000000001224480002040
80000000000000000000001E00100820000814E18006010003400710A840226674808000010002
000800001800108110020080000E4000071602030000B030020000000000000000000000000000
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,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-[[(2R,3S,5R
)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydr
oxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methyl
[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-(phosphonooxymethyl)tetrahydro
furan-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,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3-[[(2R,3S,5R)
-5-(4-amino-2-oxo-1-pyrimidinyl)-3-hydroxy-2-oxolanyl]methoxy-hydroxyphosphory
l]oxy-2-oxolanyl]methyl
[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-(phosphonooxymethyl)-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,5R)-5-(4-amino-2-oxopyrimidin
-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-h
ydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphono
oxymethyl)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 "2021.05.07"
},
value sval "[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)
-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphory
l]oxyoxolan-2-yl]methyl
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)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 "2021.05.07"
},
value sval "[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-
[[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-y
l]methoxy-oxidanyl-phosphoryl]oxy-oxolan-2-yl]methyl
[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-(phosphonooxymethyl
)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,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[(2R,3S,5
R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hy
droxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methyl
[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-2-(phosphonooxymethyl)tetrahydr
ofuran-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/C27H38N9O19P3/c28-19-1-4-34(25(38)31-19)22-7-13(3
7)16(51-22)10-49-57(44,45)55-15-9-24(36-6-3-21(30)33-27(36)40)53-18(15)12-50-5
8(46,47)54-14-8-23(35-5-2-20(29)32-26(35)39)52-17(14)11-48-56(41,42)43/h1-6,13
-18,22-24,37H,7-12H2,(H,44,45)(H,46,47)(H2,28,31,38)(H2,29,32,39)(H2,30,33,40)
(H2,41,42,43)/t13-,14-,15-,16+,17+,18+,22+,23+,24+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OUORBRQUCJQZSF-GKNCZCFWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -79, 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 "885.14968101"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H38N9O19P3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "885.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4C
C(OC4COP(=O)(O)O)N5C=CC(=NC5=O)N)N6C=CC(=NC6=O)N)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[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O[C@H]3C[C
@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O)N5C=CC(=NC5=O)N)N6C=
CC(=NC6=O)N)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 { 402, 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 "885.14968101"
}
},
count {
heavy-atom 58,
atom-chiral 9,
atom-chiral-def 9,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}