PC-Compounds ::= {
{
id {
id cid 11954236
},
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,
97,
98,
99,
100,
101,
102,
103
},
element {
s,
p,
f,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
2,
3,
4,
4,
5,
5,
6,
6,
7,
8,
9,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
17,
17,
18,
18,
19,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
32,
33,
33,
34,
34,
35,
35,
37,
37,
37,
38,
39,
39,
40,
41,
42,
45,
46,
46,
47,
47,
50,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
53,
54,
54,
54,
55,
55,
55,
56,
56,
56,
57,
57
},
aid2 {
30,
31,
7,
8,
10,
39,
42,
29,
31,
32,
39,
34,
76,
46,
47,
36,
46,
48,
47,
49,
48,
50,
49,
51,
48,
49,
58,
102,
59,
103,
58,
59,
29,
35,
36,
33,
38,
40,
36,
43,
40,
41,
38,
45,
44,
45,
43,
78,
79,
44,
80,
81,
30,
60,
61,
62,
34,
63,
33,
37,
64,
65,
66,
67,
68,
42,
69,
70,
71,
72,
41,
73,
74,
75,
44,
43,
77,
82,
83,
84,
85,
52,
53,
86,
54,
55,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
57,
58,
100,
59,
101
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
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,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 29,
above 4,
top 30,
bottom 21,
below 60,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 1,
top 4,
bottom 34,
below 63,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 5,
top 33,
bottom 37,
below 64,
parity clockwise,
type tetrahedral
},
planar {
left 56,
ltop 58,
lbottom 100,
right 57,
rtop 101,
rbottom 59,
parity opposite,
type planar
}
},
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,
97,
98,
99,
100,
101,
102,
103
},
conformers {
{
x {
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{ 115675, 10, -4 },
{ 0, 10, 0 },
{ 25411, 10, -4 },
{ 102783, 10, -4 },
{ 24131, 10, -4 },
{ 118782, 10, -4 },
{ 12518, 10, -3 },
{ 34641, 10, -4 },
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{ 131673, 10, -4 },
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{ 131367, 10, -4 },
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{ 123195, 10, -4 },
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{ 1732, 10, -3 },
{ 86785, 10, -4 },
{ 25981, 10, -4 },
{ 86785, 10, -4 },
{ 68663, 10, -4 },
{ 60002, 10, -4 },
{ 1732, 10, -3 },
{ 68663, 10, -4 },
{ 1732, 10, -3 },
{ 923, 10, -3 },
{ 2232, 10, -3 },
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{ 138794, 10, -4 },
{ 114535, 10, -4 },
{ 105874, 10, -4 },
{ 137224, 10, -4 },
{ 83184, 10, -4 }
},
y {
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{ 14388, 10, -3 },
{ 14888, 10, -3 },
{ 15888, 10, -3 },
{ 13388, 10, -3 },
{ 86705, 10, -4 },
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{ 116705, 10, -4 },
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{ 53226, 10, -4 },
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{ 59606, 10, -4 },
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{ 101705, 10, -4 },
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{ 75884, 10, -4 },
{ 15398, 10, -4 },
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{ 5893, 10, -4 },
{ 22841, 10, -4 },
{ 91882, 10, -4 },
{ 95454, 10, -4 },
{ 14388, 10, -3 },
{ 14888, 10, -3 },
{ 14888, 10, -3 },
{ 14388, 10, -3 },
{ 7952, 10, -3 },
{ 76196, 10, -4 },
{ 68305, 10, -4 },
{ 62286, 10, -4 },
{ 66558, 10, -4 },
{ 72362, 10, -4 },
{ 67039, 10, -4 },
{ 49759, 10, -4 },
{ 57686, 10, -4 },
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{ 113888, 10, -4 },
{ 113888, 10, -4 },
{ 39407, 10, -4 },
{ 4473, 10, -3 },
{ 6913, 10, -3 },
{ 63198, 10, -4 },
{ 21292, 10, -4 },
{ 84635, 10, -4 },
{ 3967, 10, -4 },
{ 0, 10, 0 },
{ 7819, 10, -4 },
{ 18701, 10, -4 },
{ 27456, 10, -4 },
{ 26982, 10, -4 },
{ 85989, 10, -4 },
{ 93808, 10, -4 },
{ 97776, 10, -4 },
{ 100069, 10, -4 },
{ 99595, 10, -4 },
{ 90839, 10, -4 },
{ 13768, 10, -3 },
{ 15508, 10, -3 },
{ 14698, 10, -3 },
{ 14578, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
29,
31,
32,
35,
38,
41,
42
},
aid2 {
35,
36,
38,
40,
36,
43,
40,
41,
38,
45,
44,
45,
21,
34,
5,
42,
41,
44,
43
}
}
}
}
}
},
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 { 119, 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 23
},
{
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 5
},
{
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 21
},
{
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 '00000371F07BFF024000000000000000000000000001624000002C40
0000000000005801F800001F0C10082000081CE5D70787F8BF4C1718A84126F77C8080802D1110
B0095820285450935C004048403F1408080602F711A00000000000000000000000000000000000
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 "4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiol
an-5-yl]pyrimidin-2-one;[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(i
sopropoxycarbonyloxymethoxy)phosphoryl]oxymethyl isopropyl carbonate;fumaric
acid"
},
{
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 "4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiol
an-5-yl]-2-pyrimidinone;(E)-2-butenedioic acid;carbonic acid
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[oxo(propan-2-yloxy)methox
y]methoxy]phosphoryl]oxymethyl propan-2-yl ester"
},
{
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 "4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl
)-1,3-oxathiolan-5-yl]pyrimidin-2-one;[[(2R)-1-(6-aminopurin-9-yl)propa
n-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl
propan-2-yl carbonate;(E)-but-2-enedioic acid"
},
{
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 "4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiol
an-5-yl]pyrimidin-2-one;[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(pro
pan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl
carbonate;(E)-but-2-enedioic acid"
},
{
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)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-
2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl
carbonate;4-azanyl-5-fluoranyl-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-
yl]pyrimidin-2-one;(E)-but-2-enedioic acid"
},
{
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 "4-amino-5-fluoro-1-[(2R,5S)-2-methylol-1,3-oxathiolan-5-yl
]pyrimidin-2-one;carbonic acid
[[(1R)-2-adenin-9-yl-1-methyl-ethoxy]methyl-(isopropoxycarbonyloxymethoxy)pho
sphoryl]oxymethyl isopropyl ester;fumaric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C19H30N5O10P.C8H10FN3O3S.C4H4O4/c1-12(2)33-18(25)
28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-1
7(15)24;9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5;5-3(6)1-2-4(7)8/h7-8,12-14H
,6,9-11H2,1-5H3,(H2,20,21,22);1,5-6,13H,2-3H2,(H2,10,11,14);1-2H,(H,5,6)(H,7,8
)/b;;2-1+/t14-;5-,6+;/m10./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "VERWQPYQDXWOGT-LVJNJWHOSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "882.22667830"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C31H44FN8O17PS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "882.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)OC(=O)OCOP(=O)(COC(C)CN1C=NC2=C(N=CN=C21)N)OCOC(=O)OC
(C)C.C1C(OC(S1)CO)N2C=C(C(=NC2=O)N)F.C(=CC(=O)O)C(=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 "C[C@H](CN1C=NC2=C(N=CN=C21)N)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=
O)OC(C)C.C1[C@H](O[C@H](S1)CO)N2C=C(C(=NC2=O)N)F.C(=C/C(=O)O)\C(=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 { 374, 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 "882.22667830"
}
},
count {
heavy-atom 59,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}