PC-Compounds ::= {
{
id {
id cid 23724714
},
atoms {
aid {
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2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
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13,
14,
15,
16,
17,
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29,
30,
31,
32,
33,
34,
35,
36,
37,
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39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
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54,
55,
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60,
61,
62,
63,
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100,
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102,
103,
104,
105,
106,
107,
108,
109,
110,
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117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132
},
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,
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c,
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c,
c,
c,
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c,
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c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
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h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
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1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
4,
5,
6,
6,
7,
8,
8,
9,
10,
11,
14,
15,
17,
18,
18,
19,
21,
22,
23,
23,
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24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
43,
43,
44,
45,
45,
45,
46,
46,
47,
47,
48,
48,
48,
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54,
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54,
56,
56,
56,
56,
58,
58,
59,
59,
60,
61,
61,
61,
62,
62,
62,
64,
64,
64,
65,
65,
66,
66,
66,
67,
67,
67
},
aid2 {
57,
64,
7,
10,
11,
13,
9,
12,
14,
16,
12,
15,
19,
20,
35,
43,
44,
41,
42,
99,
47,
109,
110,
118,
59,
57,
58,
123,
129,
63,
68,
44,
50,
51,
51,
53,
50,
60,
55,
60,
55,
119,
120,
63,
66,
124,
65,
68,
132,
31,
32,
33,
69,
35,
36,
70,
34,
71,
72,
37,
73,
74,
35,
75,
76,
39,
77,
78,
38,
79,
80,
40,
81,
82,
46,
83,
45,
84,
85,
42,
43,
86,
44,
87,
47,
88,
89,
48,
90,
91,
49,
92,
93,
94,
52,
95,
96,
54,
97,
98,
53,
100,
57,
101,
102,
55,
103,
104,
105,
58,
59,
61,
62,
63,
106,
107,
108,
111,
112,
113,
114,
115,
116,
117,
65,
121,
122,
127,
128,
67,
125,
126,
68,
130,
131
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
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single,
single,
single,
single,
single,
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single,
single,
single,
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single,
single,
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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,
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 69,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 30,
top 35,
bottom 36,
below 70,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 7,
top 42,
bottom 43,
below 86,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 8,
top 44,
bottom 41,
below 87,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 6,
top 41,
bottom 47,
below 88,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 6,
top 23,
bottom 42,
below 89,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 18,
top 56,
bottom 63,
below 106,
parity any,
type tetrahedral
},
planar {
left 39,
ltop 36,
lbottom 83,
right 46,
rtop 49,
rbottom 92,
parity same,
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,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132
},
conformers {
{
x {
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{ 53548, 10, -4 },
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{ 10198, 10, -3 },
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},
y {
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{ 2596, 10, -4 },
{ 4376, 10, -4 },
{ 1436, 10, -3 },
{ -15049, 10, -4 },
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{ 8671, 10, -4 },
{ 16862, 10, -4 },
{ 13734, 10, -4 },
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{ -12714, 10, -4 },
{ -9586, 10, -4 },
{ -11164, 10, -4 },
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{ 995, 10, -3 },
{ 1433, 10, -3 },
{ 13511, 10, -4 },
{ 18527, 10, -4 },
{ -3582, 10, -4 },
{ -2763, 10, -4 },
{ -2835, 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,
41,
42,
43,
44,
50,
53,
58
},
aid2 {
50,
51,
51,
53,
50,
60,
55,
60,
33,
36,
7,
8,
47,
23,
53,
55,
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 { 185, 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 31
},
{
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]
8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanethioate"
},
{
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 "8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanethio
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]
8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octaneth
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]
8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanethioate"
},
{
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]
8-[(1S,2S)-3-oxidanylidene-2-[(Z)-pent-2-enyl]cyclopentyl]octanethioate"
},
{
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 "8-[(1S,2S)-3-keto-2-[(Z)-pent-2-enyl]cyclopentyl]octanethi
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/C39H64N7O18P3S/c1-4-5-9-13-26-25(15-16-27(26)47)1
2-10-7-6-8-11-14-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(2,3)22-61-67(
58,59)64-66(56,57)60-21-28-33(63-65(53,54)55)32(50)38(62-28)46-24-45-31-35(40)
43-23-44-36(31)46/h5,9,23-26,28,32-34,38,50-51H,4,6-8,10-22H2,1-3H3,(H,41,48)(
H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b9-5-/t25-,26-,28+,32+,33
+,34?,38+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JZIQDJLBFKTBAK-NGMBVTCHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -8, 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 "1043.32414038"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C39H64N7O18P3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1043.9"
},
{
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)CCCCCCCC(=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)CCCCCCCC(=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 "1043.32414038"
}
},
count {
heavy-atom 68,
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
}
}
}