PC-Compounds ::= {
{
id {
id cid 53463662
},
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
},
element {
p,
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
7,
8,
9,
9,
10,
10,
11,
12,
15,
16,
17,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
30,
31,
31,
32,
32,
35,
35,
36,
36,
37,
37,
38,
38
},
aid2 {
5,
7,
11,
13,
6,
8,
12,
14,
25,
29,
26,
30,
23,
24,
31,
32,
27,
53,
28,
54,
57,
58,
33,
34,
39,
40,
29,
33,
35,
30,
34,
36,
33,
39,
59,
34,
40,
60,
25,
27,
41,
26,
28,
42,
32,
43,
31,
44,
29,
45,
30,
46,
47,
48,
49,
50,
51,
52,
37,
55,
38,
56,
39,
61,
40,
62
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 23,
above 5,
top 25,
bottom 27,
below 41,
parity any,
type tetrahedral
},
tetrahedral {
center 24,
above 6,
top 26,
bottom 28,
below 42,
parity any,
type tetrahedral
},
tetrahedral {
center 25,
above 3,
top 23,
bottom 32,
below 43,
parity any,
type tetrahedral
},
tetrahedral {
center 26,
above 4,
top 24,
bottom 31,
below 44,
parity any,
type tetrahedral
},
tetrahedral {
center 27,
above 9,
top 23,
bottom 29,
below 45,
parity any,
type tetrahedral
},
tetrahedral {
center 28,
above 10,
top 24,
bottom 30,
below 46,
parity any,
type tetrahedral
},
tetrahedral {
center 29,
above 3,
top 19,
bottom 27,
below 47,
parity any,
type tetrahedral
},
tetrahedral {
center 30,
above 4,
top 20,
bottom 28,
below 48,
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,
54,
55,
56,
57,
58,
59,
60,
61,
62
},
conformers {
{
x {
{ 9405, 10, -3 },
{ 6539, 10, -3 },
{ 91142, 10, -4 },
{ 63719, 10, -4 },
{ 9771, 10, -3 },
{ 7039, 10, -3 },
{ 8539, 10, -3 },
{ 7039, 10, -3 },
{ 114865, 10, -4 },
{ 48228, 10, -4 },
{ 102231, 10, -4 },
{ 58319, 10, -4 },
{ 94904, 10, -4 },
{ 5573, 10, -3 },
{ 121029, 10, -4 },
{ 3732, 10, -3 },
{ 121029, 10, -4 },
{ 2, 10, 0 },
{ 106029, 10, -4 },
{ 45981, 10, -4 },
{ 121029, 10, -4 },
{ 2866, 10, -3 },
{ 9771, 10, -3 },
{ 6539, 10, -3 },
{ 8905, 10, -3 },
{ 7039, 10, -3 },
{ 10508, 10, -3 },
{ 55672, 10, -4 },
{ 101029, 10, -4 },
{ 54641, 10, -4 },
{ 8039, 10, -3 },
{ 8039, 10, -3 },
{ 116029, 10, -4 },
{ 3732, 10, -3 },
{ 101029, 10, -4 },
{ 45981, 10, -4 },
{ 106029, 10, -4 },
{ 3732, 10, -3 },
{ 116029, 10, -4 },
{ 2866, 10, -3 },
{ 103377, 10, -4 },
{ 61739, 10, -4 },
{ 84039, 10, -4 },
{ 72904, 10, -4 },
{ 106698, 10, -4 },
{ 57263, 10, -4 },
{ 97655, 10, -4 },
{ 54963, 10, -4 },
{ 79313, 10, -4 },
{ 86216, 10, -4 },
{ 78269, 10, -4 },
{ 78785, 10, -4 },
{ 116792, 10, -4 },
{ 49507, 10, -4 },
{ 94829, 10, -4 },
{ 5135, 10, -3 },
{ 107855, 10, -4 },
{ 59923, 10, -4 },
{ 127229, 10, -4 },
{ 23291, 10, -4 },
{ 102929, 10, -4 },
{ 3732, 10, -3 }
},
y {
{ -17196, 10, -4 },
{ -4875, 10, -4 },
{ 18503, 10, -4 },
{ -38226, 10, -4 },
{ -6215, 10, -4 },
{ -13535, 10, -4 },
{ -22196, 10, -4 },
{ 3785, 10, -4 },
{ 8394, 10, -4 },
{ -17609, 10, -4 },
{ -22946, 10, -4 },
{ 2196, 10, -4 },
{ -27159, 10, -4 },
{ -7463, 10, -4 },
{ 19534, 10, -4 },
{ -24175, 10, -4 },
{ 54175, 10, -4 },
{ -54175, 10, -4 },
{ 28194, 10, -4 },
{ -39175, 10, -4 },
{ 36854, 10, -4 },
{ -39175, 10, -4 },
{ 3785, 10, -4 },
{ -22196, 10, -4 },
{ 8785, 10, -4 },
{ -30856, 10, -4 },
{ 10456, 10, -4 },
{ -24288, 10, -4 },
{ 19534, 10, -4 },
{ -34175, 10, -4 },
{ -30856, 10, -4 },
{ 3785, 10, -4 },
{ 28194, 10, -4 },
{ -34175, 10, -4 },
{ 36854, 10, -4 },
{ -49175, 10, -4 },
{ 45515, 10, -4 },
{ -54175, 10, -4 },
{ 45515, 10, -4 },
{ -49175, 10, -4 },
{ 1271, 10, -4 },
{ -17184, 10, -4 },
{ 12436, 10, -4 },
{ -36523, 10, -4 },
{ 4471, 10, -4 },
{ -18295, 10, -4 },
{ 24735, 10, -4 },
{ -40366, 10, -4 },
{ -36962, 10, -4 },
{ -32976, 10, -4 },
{ -2041, 10, -4 },
{ 9774, 10, -4 },
{ 2501, 10, -4 },
{ -11542, 10, -4 },
{ 36854, 10, -4 },
{ -52275, 10, -4 },
{ -20336, 10, -4 },
{ 8185, 10, -4 },
{ 36854, 10, -4 },
{ -36075, 10, -4 },
{ 50884, 10, -4 },
{ -60375, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
25,
26,
27,
28,
29,
30,
35,
36,
37,
38
},
aid2 {
33,
35,
34,
36,
33,
39,
34,
40,
5,
6,
32,
31,
9,
10,
19,
20,
37,
38,
39,
40
}
}
}
}
}
},
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 { 117, 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 16
},
{
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 6
},
{
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 2
},
{
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 '00000371E07BBE030000000000000000000000000001224000002040
00000000000000000000001E00100820000814E18006010003C007108840215650808000000002
000800000800408310020080000E40000F17221300C0F030020000000000000000000000000000
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 "1-[17-(2,4-dioxopyrimidin-1-yl)-3,9,12,18-tetrahydroxy-3,1
2-dioxo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.3.0.06,
10]octadecan-8-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 "2021.10.14"
},
value sval "1-[17-(2,4-dioxo-1-pyrimidinyl)-3,9,12,18-tetrahydroxy-3,1
2-dioxo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.3.0.06,
10]octadecan-8-yl]pyrimidine-2,4-dione"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "1-[17-(2,4-dioxopyrimidin-1-yl)-3,9,12,18-tetrahydroxy-3,1
2-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-di
phosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione"
},
{
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 "1-[17-(2,4-dioxopyrimidin-1-yl)-3,9,12,18-tetrahydroxy-3,1
2-dioxo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.3.0.06,
10]octadecan-8-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 "2021.10.14"
},
value sval "1-[17-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,9,12,18-tet
rakis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3lambda5,12lamb
da5-diphosphatricyclo[13.3.0.06,10]octadecan-8-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 "2021.10.14"
},
value sval "1-[17-(2,4-diketopyrimidin-1-yl)-3,9,12,18-tetrahydroxy-3,
12-diketo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.3.0.0
6,10]octadecan-8-yl]pyrimidine-2,4-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C18H22N4O16P2/c23-9-1-3-21(17(27)19-9)15-11(25)13
-7(35-15)5-33-40(31,32)38-14-8(6-34-39(29,30)37-13)36-16(12(14)26)22-4-2-10(24
)20-18(22)28/h1-4,7-8,11-16,25-26H,5-6H2,(H,29,30)(H,31,32)(H,19,23,27)(H,20,2
4,28)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ADHSUZMEJHOWOL-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -59, 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 "612.05060462"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H22N4O16P2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "612.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C2C(C(C(O2)N3C=CC(=O)NC3=O)O)OP(=O)(OCC4C(C(C(O4)N5C=CC(
=O)NC5=O)O)OP(=O)(O1)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 "C1C2C(C(C(O2)N3C=CC(=O)NC3=O)O)OP(=O)(OCC4C(C(C(O4)N5C=CC(
=O)NC5=O)O)OP(=O)(O1)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 { 269, 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 "612.05060462"
}
},
count {
heavy-atom 40,
atom-chiral 8,
atom-chiral-def 0,
atom-chiral-undef 8,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}