PC-Compounds ::= {
{
id {
id cid 23724722
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
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12,
13,
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29,
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106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120
},
element {
s,
p,
p,
p,
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,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
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c,
c,
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c,
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c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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h,
h,
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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,
3,
3,
3,
4,
4,
4,
4,
5,
5,
6,
7,
8,
8,
9,
10,
11,
12,
15,
16,
18,
18,
19,
21,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
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31,
31,
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32,
33,
33,
33,
34,
34,
34,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
40,
40,
41,
42,
42,
43,
43,
43,
44,
44,
45,
45,
47,
48,
49,
49,
49,
50,
51,
51,
51,
51,
52,
52,
52,
54,
54,
54,
55,
55,
56,
56,
57,
58,
58,
58,
59,
59,
59,
60,
60,
62,
62,
62,
63,
63,
63
},
aid2 {
46,
54,
7,
11,
12,
14,
9,
13,
16,
17,
13,
15,
19,
20,
40,
41,
35,
38,
39,
87,
44,
46,
99,
100,
56,
110,
55,
113,
120,
61,
64,
41,
47,
48,
48,
50,
47,
57,
53,
57,
53,
111,
112,
61,
62,
114,
60,
64,
115,
31,
32,
33,
65,
35,
36,
66,
34,
67,
68,
37,
69,
70,
35,
71,
72,
42,
73,
74,
43,
75,
76,
39,
40,
77,
41,
78,
44,
79,
80,
45,
81,
46,
82,
83,
84,
85,
49,
86,
50,
88,
52,
89,
90,
53,
55,
56,
58,
59,
91,
92,
93,
60,
95,
96,
61,
94,
97,
98,
101,
102,
103,
104,
105,
106,
107,
108,
109,
63,
116,
117,
64,
118,
119
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
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single,
single,
single,
double,
single,
double,
single,
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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,
single,
single,
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,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 30,
above 31,
top 33,
bottom 32,
below 65,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 30,
top 35,
bottom 36,
below 66,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 7,
top 39,
bottom 40,
below 77,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 8,
top 41,
bottom 38,
below 78,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 5,
top 38,
bottom 44,
below 79,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 5,
top 23,
bottom 39,
below 80,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 18,
top 51,
bottom 61,
below 94,
parity any,
type tetrahedral
},
planar {
left 42,
ltop 36,
lbottom 81,
right 45,
rtop 49,
rbottom 86,
parity same,
type planar
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
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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,
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38,
39,
40,
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42,
43,
44,
45,
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47,
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49,
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68,
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81,
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84,
85,
86,
87,
88,
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91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120
},
conformers {
{
x {
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{ 2, 10, 0 },
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},
y {
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{ 3854, 10, -4 },
{ 56994, 10, -4 },
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{ 12983, 10, -4 },
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{ -538, 10, -4 },
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{ -2713, 10, -4 },
{ -6093, 10, -4 },
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{ 27563, 10, -4 },
{ 19672, 10, -4 },
{ 18853, 10, -4 },
{ 773, 10, -3 },
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{ 1255, 10, -3 },
{ 1173, 10, -3 },
{ -1801, 10, -4 },
{ -982, 10, -4 },
{ 20308, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
wavy
},
aid1 {
23,
23,
24,
24,
25,
25,
26,
26,
30,
31,
38,
39,
40,
41,
47,
50,
55
},
aid2 {
47,
48,
48,
50,
47,
57,
53,
57,
33,
36,
7,
8,
44,
23,
50,
53,
18
}
}
}
}
}
},
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 { 178, 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 23
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 9
},
{
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 27
},
{
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 '00000371F07FBE034000000000000000000000000001E24400002C00
0000000000005801F800001E04100820000F1CE5D70687F0BFCC1718A841A773748280802D3110
B00958A168541883581A60C9401E44080F9602FB0023FAB8C28F80000000000000000000000000
000000000008000000'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 "S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydro
xy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-
phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl]
4-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]butanethioate"
},
{
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 "4-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]butanethio
ic acid
S-[2-[[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-
2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-d
imethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethyl] ester"
},
{
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 "S-[2-[3-[[4-[[[(2R,3S,4R,5R
)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydrox
yphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]pro
panoylamino]ethyl]
4-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]butaneth
ioate"
},
{
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 "S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydro
xy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]o
xy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl]
4-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]butanethioate"
},
{
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 "S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxida
nyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosph
oryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl]
4-[(1S,2S)-3-oxidanylidene-2-[(Z)-pent-2-enyl]cyclopentyl]butanethioate"
},
{
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 "4-[(1S,2S)-3-keto-2-[(Z)-pent-2-enyl]cyclopentyl]butanethi
oic acid
S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-adenin-9-yl-4-hydroxy-3-phosphonooxy-tetrahydr
ofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,
3-dimethyl-butanoyl]amino]propanoylamino]ethyl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C35H56N7O18P3S/c1-4-5-6-9-22-21(11-12-23(22)43)8-
7-10-26(45)64-16-15-37-25(44)13-14-38-33(48)30(47)35(2,3)18-57-63(54,55)60-62(
52,53)56-17-24-29(59-61(49,50)51)28(46)34(58-24)42-20-41-27-31(36)39-19-40-32(
27)42/h5-6,19-22,24,28-30,34,46-47H,4,7-18H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)
(H,54,55)(H2,36,39,40)(H2,49,50,51)/b6-5-/t21-,22-,24+,28+,29+,30?,34+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YYUZYSVPFVOYLB-QXQVKYSUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -29, 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 "987.26154013"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C35H56N7O18P3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "987.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC=CCC1C(CCC1=O)CCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)
(O)OP(=O)(O)OCC2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(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 "CC/C=C\C[C@H]1[C@H](CCC1=O)CCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)
(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP
(=O)(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 { 406, 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 "987.26154013"
}
},
count {
heavy-atom 64,
atom-chiral 7,
atom-chiral-def 6,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}