PC-Compounds ::= {
{
id {
id cid 67222951
},
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
},
element {
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 8,
value -1
},
{
aid 9,
value -1
},
{
aid 10,
value -1
},
{
aid 12,
value 1
},
{
aid 88,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
12,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
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,
34,
34,
35,
35,
37,
37,
38,
38
},
aid2 {
8,
9,
10,
11,
33,
34,
31,
82,
32,
83,
35,
85,
36,
39,
15,
16,
17,
18,
33,
36,
37,
36,
39,
86,
19,
40,
41,
20,
42,
43,
21,
44,
45,
22,
46,
47,
23,
48,
49,
24,
50,
51,
25,
52,
53,
26,
54,
55,
27,
56,
57,
28,
58,
59,
29,
60,
61,
30,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
32,
33,
76,
34,
77,
78,
35,
79,
80,
81,
38,
84,
39,
87
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 31,
above 3,
top 33,
bottom 32,
below 76,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 4,
top 31,
bottom 34,
below 77,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 2,
top 13,
bottom 31,
below 78,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 2,
top 32,
bottom 35,
below 79,
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
},
conformers {
{
x {
{ 109371, 10, -4 },
{ 30298, 10, -4 },
{ 4608, 10, -4 },
{ 1133, 10, -3 },
{ 43031, 10, -4 },
{ 39529, 10, -4 },
{ 22208, 10, -4 },
{ 10071, 10, -3 },
{ 104371, 10, -4 },
{ 114371, 10, -4 },
{ 118031, 10, -4 },
{ 106686, 10, -4 },
{ 22208, 10, -4 },
{ 30868, 10, -4 },
{ 115346, 10, -4 },
{ 98026, 10, -4 },
{ 101686, 10, -4 },
{ 111686, 10, -4 },
{ 124006, 10, -4 },
{ 89365, 10, -4 },
{ 106686, 10, -4 },
{ 106686, 10, -4 },
{ 132667, 10, -4 },
{ 80705, 10, -4 },
{ 101686, 10, -4 },
{ 111686, 10, -4 },
{ 141327, 10, -4 },
{ 72045, 10, -4 },
{ 106686, 10, -4 },
{ 106686, 10, -4 },
{ 14118, 10, -4 },
{ 17208, 10, -4 },
{ 22208, 10, -4 },
{ 27208, 10, -4 },
{ 33086, 10, -4 },
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{ 13548, 10, -4 },
{ 13548, 10, -4 },
{ 22208, 10, -4 },
{ 119331, 10, -4 },
{ 111361, 10, -4 },
{ 9404, 10, -3 },
{ 102011, 10, -4 },
{ 96936, 10, -4 },
{ 96936, 10, -4 },
{ 116435, 10, -4 },
{ 116435, 10, -4 },
{ 120021, 10, -4 },
{ 127992, 10, -4 },
{ 93351, 10, -4 },
{ 8538, 10, -3 },
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{ 111435, 10, -4 },
{ 101936, 10, -4 },
{ 101936, 10, -4 },
{ 136652, 10, -4 },
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{ 7672, 10, -3 },
{ 8469, 10, -3 },
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{ 101317, 10, -4 },
{ 103586, 10, -4 },
{ 112055, 10, -4 },
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{ 11085, 10, -4 },
{ 16684, 10, -4 },
{ 33332, 10, -4 },
{ 27514, 10, -4 },
{ 34795, 10, -4 },
{ 0, 10, 0 },
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{ 8179, 10, -4 },
{ 46676, 10, -4 },
{ 36238, 10, -4 },
{ 8179, 10, -4 },
{ 95341, 10, -4 }
},
y {
{ 866, 10, -3 },
{ 47512, 10, -4 },
{ 50602, 10, -4 },
{ 29911, 10, -4 },
{ 30956, 10, -4 },
{ 6339, 10, -3 },
{ 9339, 10, -3 },
{ 366, 10, -3 },
{ 1732, 10, -3 },
{ 0, 10, 0 },
{ 1366, 10, -3 },
{ 77331, 10, -4 },
{ 6339, 10, -3 },
{ 7839, 10, -3 },
{ 82331, 10, -4 },
{ 72331, 10, -4 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 94651, 10, -4 },
{ 6001, 10, -3 },
{ 82331, 10, -4 },
{ 72331, 10, -4 },
{ 103312, 10, -4 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 111972, 10, -4 },
{ 4269, 10, -3 },
{ 47512, 10, -4 },
{ 38001, 10, -4 },
{ 5339, 10, -3 },
{ 38001, 10, -4 },
{ 29911, 10, -4 },
{ 6839, 10, -3 },
{ 6839, 10, -3 },
{ 7839, 10, -3 },
{ 8339, 10, -3 },
{ 8708, 10, -3 },
{ 8708, 10, -3 },
{ 67581, 10, -4 },
{ 67581, 10, -4 },
{ 89976, 10, -4 },
{ 82006, 10, -4 },
{ 64685, 10, -4 },
{ 72656, 10, -4 },
{ 72581, 10, -4 },
{ 72581, 10, -4 },
{ 8208, 10, -3 },
{ 8208, 10, -3 },
{ 90666, 10, -4 },
{ 98637, 10, -4 },
{ 63996, 10, -4 },
{ 56025, 10, -4 },
{ 8708, 10, -3 },
{ 8708, 10, -3 },
{ 67581, 10, -4 },
{ 67581, 10, -4 },
{ 107297, 10, -4 },
{ 99326, 10, -4 },
{ 47365, 10, -4 },
{ 55335, 10, -4 },
{ 71962, 10, -4 },
{ 74231, 10, -4 },
{ 827, 10, -2 },
{ 827, 10, -2 },
{ 80431, 10, -4 },
{ 71962, 10, -4 },
{ 108872, 10, -4 },
{ 117341, 10, -4 },
{ 115072, 10, -4 },
{ 4579, 10, -3 },
{ 3732, 10, -3 },
{ 3959, 10, -3 },
{ 43128, 10, -4 },
{ 38971, 10, -4 },
{ 56205, 10, -4 },
{ 38971, 10, -4 },
{ 27193, 10, -4 },
{ 23951, 10, -4 },
{ 46454, 10, -4 },
{ 24247, 10, -4 },
{ 6529, 10, -3 },
{ 25941, 10, -4 },
{ 8149, 10, -3 },
{ 8149, 10, -3 },
{ 676, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic
},
aid1 {
13,
13,
14,
14,
31,
32,
33,
34,
37,
38
},
aid2 {
36,
37,
36,
39,
3,
4,
13,
35,
38,
39
}
}
}
}
}
},
charge -1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 523, 10, 0 }
},
{
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 10
},
{
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 5
},
{
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 '00000371F07B3C020000000000000000000000000001200000002000
00000000000000000000001E00100820000814E18006030003C006108840215650808000000002
000800000800408310020080000E40000F17229300C0F030020000000000000000000000000000
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)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydro
furan-2-yl]pyrimidine-2,4-dione;hydron;tetrabutylammonium;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 "1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolany
l]pyrimidine-2,4-dione;hydron;tetrabutylammonium;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 "1-[(2R,3R,4S,5R)-3,4-dihydroxy
-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;hydron;tetrabutylazanium;ph
osphate"
},
{
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)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-y
l]pyrimidine-2,4-dione;hydron;tetrabutylazanium;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 "hydron;1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl
)oxolan-2-yl]pyrimidine-2,4-dione;tetrabutylazanium;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 "1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-
2-yl]pyrimidine-2,4-quinone;hydron;tetrabutylammonium;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/C16H36N.C9H12N2O6.H3O4P/c1-5-9-13-17(14-10-6-2,15
-11-7-3)16-12-8-4;12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16;1-5(2,3)4/h5-
16H2,1-4H3;1-2,4,6-8,12,14-15H,3H2,(H,10,13,16);(H3,1,2,3,4)/q+1;;/p-2/t;4-,6-
,7-,8-;/m.1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OWVVLZCBQVKYEL-IOKZUZSRSA-L"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "582.31555677"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H49N3O10P-"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "582.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[H+].CCCC[N+](CCCC)(CCCC)CCCC.C1=CN(C(=O)NC1=O)C2C(C(C(O2)
CO)O)O.[O-]P(=O)([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 "[H+].CCCC[N+](CCCC)(CCCC)CCCC.C1=CN(C(=O)NC1=O)[C@H]2[C@@H
]([C@@H]([C@H](O2)CO)O)O.[O-]P(=O)([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 { 206, 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 "582.31555677"
}
},
count {
heavy-atom 39,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 4,
tautomers -1
}
}
}