PC-Compounds ::= {
{
id {
id cid 23724725
},
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,
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25,
26,
27,
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29,
30,
31,
32,
33,
34,
35,
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42,
43,
44,
45,
46,
47,
48,
49,
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51,
52,
53,
54,
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62,
63,
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105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119
},
element {
s,
p,
p,
p,
o,
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,
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,
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h,
h,
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h,
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h,
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h,
h,
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h,
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h,
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,
5,
6,
7,
8,
8,
9,
10,
11,
12,
15,
16,
17,
19,
19,
20,
22,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
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,
41,
42,
43,
43,
44,
44,
45,
45,
45,
46,
47,
47,
48,
49,
50,
50,
50,
52,
52,
52,
52,
54,
54,
55,
55,
56,
56,
56,
57,
58,
58,
58,
59,
59,
59,
61,
61,
61,
62,
62,
63,
63,
63,
64,
64,
64
},
aid2 {
51,
61,
6,
11,
12,
14,
9,
13,
16,
18,
13,
15,
20,
21,
40,
41,
38,
35,
39,
85,
44,
42,
96,
97,
55,
105,
51,
54,
110,
116,
60,
65,
41,
46,
48,
48,
49,
46,
57,
53,
57,
53,
106,
107,
60,
63,
111,
62,
65,
119,
32,
33,
36,
66,
35,
37,
67,
34,
68,
69,
35,
70,
71,
42,
72,
73,
43,
74,
75,
39,
40,
76,
41,
77,
44,
78,
79,
45,
47,
82,
80,
81,
51,
83,
84,
49,
50,
87,
86,
53,
56,
88,
89,
54,
55,
58,
59,
60,
90,
91,
92,
93,
94,
95,
98,
99,
100,
101,
102,
103,
104,
62,
108,
109,
112,
113,
64,
114,
115,
65,
117,
118
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
double,
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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,
single,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single
}
},
stereo {
tetrahedral {
center 31,
above 32,
top 36,
bottom 33,
below 66,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 31,
top 35,
bottom 37,
below 67,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 6,
top 39,
bottom 40,
below 76,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 8,
top 41,
bottom 38,
below 77,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 5,
top 38,
bottom 44,
below 78,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 5,
top 24,
bottom 39,
below 79,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 19,
top 52,
bottom 60,
below 90,
parity any,
type tetrahedral
},
planar {
left 43,
ltop 37,
lbottom 82,
right 47,
rtop 50,
rbottom 87,
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,
37,
38,
39,
40,
41,
42,
43,
44,
45,
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47,
48,
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50,
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52,
53,
54,
55,
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60,
61,
62,
63,
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69,
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82,
83,
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86,
87,
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91,
92,
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95,
96,
97,
98,
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100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119
},
conformers {
{
x {
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{ 189789, 10, -4 }
},
y {
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{ -1801, 10, -4 },
{ -982, 10, -4 },
{ -1054, 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 {
24,
24,
25,
25,
26,
26,
27,
27,
31,
32,
38,
39,
40,
41,
46,
49,
54
},
aid2 {
46,
48,
48,
49,
46,
57,
53,
57,
36,
37,
6,
8,
44,
24,
49,
53,
19
}
}
}
}
}
},
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 { 186, 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 24
},
{
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
B00958A168541883581A68C9401E44080F9602FB0023FABAC2AF80000000000000000000000000
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]
3-oxo-4-[(1R,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 "3-oxo-4-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]buta
nethioic 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]
3-oxo-4-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]bu
tanethioate"
},
{
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]
3-oxo-4-[(1R,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]
3-oxidanylidene-4-[(1R,2S)-3-oxidanylidene-2-[(Z)-pent-2-enyl]cyclopentyl]but
anethioate"
},
{
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 "3-keto-4-[(1R,2S)-3-keto-2-[(Z)-pent-2-enyl]cyclopentyl]bu
tanethioic 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/C35H54N7O19P3S/c1-4-5-6-7-22-20(8-9-23(22)44)14-2
1(43)15-26(46)65-13-12-37-25(45)10-11-38-33(49)30(48)35(2,3)17-58-64(55,56)61-
63(53,54)57-16-24-29(60-62(50,51)52)28(47)34(59-24)42-19-41-27-31(36)39-18-40-
32(27)42/h5-6,18-20,22,24,28-30,34,47-48H,4,7-17H2,1-3H3,(H,37,45)(H,38,49)(H,
53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/b6-5-/t20-,22+,24-,28-,29-,30?,34-/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 "QGJLCXXJEFRWHP-ZRHHFSRKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1001.24080468"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C35H54N7O19P3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1001.8"
},
{
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)CC(=O)CC(=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)CC(=O)CC(=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 { 423, 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 "1001.24080468"
}
},
count {
heavy-atom 65,
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
}
}
}