PC-Compounds ::= {
{
id {
id cid 6440013
},
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
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
4,
5,
5,
6,
7,
7,
8,
9,
10,
13,
14,
15,
15,
17,
19,
20,
21,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33,
34,
34,
35,
36,
37,
38,
38,
38,
38,
39,
39,
40,
40,
42,
42,
42,
43,
43,
43,
44,
46,
46,
46,
47,
47,
47,
49,
49,
49,
50,
50,
51,
52,
52,
53,
53,
54,
54,
55,
55,
56,
56,
57,
57,
58,
58
},
aid2 {
50,
51,
6,
9,
10,
12,
8,
11,
14,
16,
11,
13,
17,
18,
32,
33,
30,
31,
66,
34,
77,
78,
40,
80,
39,
83,
87,
45,
48,
51,
59,
101,
33,
35,
36,
36,
37,
35,
44,
41,
44,
41,
81,
82,
45,
46,
84,
48,
49,
90,
31,
32,
60,
33,
61,
34,
62,
63,
64,
65,
37,
67,
41,
39,
40,
42,
43,
45,
68,
69,
70,
71,
72,
73,
74,
75,
76,
79,
47,
85,
86,
48,
88,
89,
50,
91,
92,
93,
94,
52,
53,
95,
54,
96,
55,
56,
57,
97,
58,
98,
59,
99,
59,
100
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
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,
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,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 30,
above 6,
top 31,
bottom 32,
below 60,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 7,
top 33,
bottom 30,
below 61,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 5,
top 30,
bottom 34,
below 62,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 5,
top 23,
bottom 31,
below 63,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 15,
top 45,
bottom 38,
below 68,
parity counterclockwise,
type tetrahedral
},
planar {
left 52,
ltop 51,
lbottom 95,
right 53,
rtop 96,
rbottom 54,
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
},
conformers {
{
x {
{ 214481, 10, -4 },
{ 53548, 10, -4 },
{ 84752, 10, -4 },
{ 10198, 10, -3 },
{ 59405, 10, -4 },
{ 46844, 10, -4 },
{ 34026, 10, -4 },
{ 76651, 10, -4 },
{ 60252, 10, -4 },
{ 46128, 10, -4 },
{ 92852, 10, -4 },
{ 60968, 10, -4 },
{ 111109, 10, -4 },
{ 90615, 10, -4 },
{ 138494, 10, -4 },
{ 78888, 10, -4 },
{ 106063, 10, -4 },
{ 97897, 10, -4 },
{ 144538, 10, -4 },
{ 178996, 10, -4 },
{ 224638, 10, -4 },
{ 27324, 10, -3 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 154695, 10, -4 },
{ 189152, 10, -4 },
{ 49917, 10, -4 },
{ 44026, 10, -4 },
{ 59422, 10, -4 },
{ 49889, 10, -4 },
{ 67523, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 128337, 10, -4 },
{ 137466, 10, -4 },
{ 119209, 10, -4 },
{ 2866, 10, -3 },
{ 132421, 10, -4 },
{ 124254, 10, -4 },
{ 2, 10, 0 },
{ 145566, 10, -4 },
{ 162795, 10, -4 },
{ 171923, 10, -4 },
{ 180024, 10, -4 },
{ 197252, 10, -4 },
{ 206381, 10, -4 },
{ 22361, 10, -3 },
{ 23171, 10, -3 },
{ 240838, 10, -4 },
{ 248939, 10, -4 },
{ 24791, 10, -3 },
{ 258067, 10, -4 },
{ 256011, 10, -4 },
{ 266167, 10, -4 },
{ 265139, 10, -4 },
{ 54309, 10, -4 },
{ 41201, 10, -4 },
{ 64942, 10, -4 },
{ 54266, 10, -4 },
{ 70999, 10, -4 },
{ 6307, 10, -3 },
{ 30935, 10, -4 },
{ 58819, 10, -4 },
{ 132444, 10, -4 },
{ 122685, 10, -4 },
{ 114757, 10, -4 },
{ 13808, 10, -3 },
{ 134952, 10, -4 },
{ 126761, 10, -4 },
{ 118595, 10, -4 },
{ 121723, 10, -4 },
{ 129914, 10, -4 },
{ 58346, 10, -4 },
{ 40228, 10, -4 },
{ 14631, 10, -4 },
{ 88084, 10, -4 },
{ 23291, 10, -4 },
{ 3403, 10, -3 },
{ 144154, 10, -4 },
{ 155332, 10, -4 },
{ 166271, 10, -4 },
{ 158342, 10, -4 },
{ 102428, 10, -4 },
{ 168447, 10, -4 },
{ 176376, 10, -4 },
{ 189789, 10, -4 },
{ 200728, 10, -4 },
{ 1928, 10, -2 },
{ 202905, 10, -4 },
{ 210833, 10, -4 },
{ 231072, 10, -4 },
{ 241476, 10, -4 },
{ 242251, 10, -4 },
{ 258704, 10, -4 },
{ 255373, 10, -4 },
{ 271827, 10, -4 },
{ 278899, 10, -4 }
},
y {
{ 243, 10, -2 },
{ 28316, 10, -4 },
{ 15918, 10, -4 },
{ 17699, 10, -4 },
{ -1726, 10, -4 },
{ 20896, 10, -4 },
{ 3318, 10, -4 },
{ 10054, 10, -4 },
{ 35736, 10, -4 },
{ 3502, 10, -3 },
{ 21782, 10, -4 },
{ 21612, 10, -4 },
{ 13616, 10, -4 },
{ 7818, 10, -4 },
{ 1366, 10, -4 },
{ 24018, 10, -4 },
{ 26827, 10, -4 },
{ 857, 10, -3 },
{ 27124, 10, -4 },
{ 30685, 10, -4 },
{ 1027, 10, -3 },
{ 45453, 10, -4 },
{ -14305, 10, -4 },
{ -304, 10, -2 },
{ -12353, 10, -4 },
{ -27353, 10, -4 },
{ -42353, 10, -4 },
{ 13094, 10, -4 },
{ 16655, 10, -4 },
{ 1138, 10, -3 },
{ 33, 10, -2 },
{ 8274, 10, -4 },
{ -48, 10, -2 },
{ 14138, 10, -4 },
{ -17353, 10, -4 },
{ -22353, 10, -4 },
{ -27353, 10, -4 },
{ 15396, 10, -4 },
{ 11313, 10, -4 },
{ 1948, 10, -3 },
{ -32353, 10, -4 },
{ 24525, 10, -4 },
{ 6268, 10, -4 },
{ -17353, 10, -4 },
{ 17177, 10, -4 },
{ 18958, 10, -4 },
{ 14874, 10, -4 },
{ 20738, 10, -4 },
{ 22519, 10, -4 },
{ 18436, 10, -4 },
{ 20216, 10, -4 },
{ 2608, 10, -3 },
{ 21997, 10, -4 },
{ 27861, 10, -4 },
{ 37808, 10, -4 },
{ 23778, 10, -4 },
{ 43672, 10, -4 },
{ 29642, 10, -4 },
{ 39589, 10, -4 },
{ 15757, 10, -4 },
{ -2219, 10, -4 },
{ 5449, 10, -4 },
{ -9192, 10, -4 },
{ 19272, 10, -4 },
{ 18452, 10, -4 },
{ 8692, 10, -4 },
{ -22353, 10, -4 },
{ 7678, 10, -4 },
{ 24614, 10, -4 },
{ 23794, 10, -4 },
{ 21993, 10, -4 },
{ 30184, 10, -4 },
{ 27056, 10, -4 },
{ 8799, 10, -4 },
{ 608, 10, -4 },
{ 3736, 10, -4 },
{ 41636, 10, -4 },
{ 33114, 10, -4 },
{ -14253, 10, -4 },
{ 2158, 10, -4 },
{ -45453, 10, -4 },
{ -45453, 10, -4 },
{ -1165, 10, -4 },
{ 6927, 10, -4 },
{ 24092, 10, -4 },
{ 23272, 10, -4 },
{ 31849, 10, -4 },
{ 974, 10, -3 },
{ 1056, 10, -3 },
{ 10488, 10, -4 },
{ 27653, 10, -4 },
{ 26834, 10, -4 },
{ 13302, 10, -4 },
{ 14121, 10, -4 },
{ 32247, 10, -4 },
{ 1583, 10, -3 },
{ 4034, 10, -3 },
{ 17611, 10, -4 },
{ 49839, 10, -4 },
{ 2711, 10, -3 },
{ 42921, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
23,
23,
24,
24,
25,
25,
26,
26,
30,
31,
32,
33,
35,
37,
39,
54,
54,
55,
56,
57,
58
},
aid2 {
35,
36,
36,
37,
35,
44,
41,
44,
6,
7,
34,
23,
37,
41,
15,
55,
56,
57,
58,
59,
59
}
}
}
}
}
},
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 { 162, 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 10
},
{
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 22
},
{
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 '00000371F07BBE034000000000000000000000000001624000003C40
0000000000005801FC00001E04100820000E1CE5DF06B7F6BFCC1718A8432773748282802D3130
B009D8A16E5CD88B7E3AC2D9529E74082FD613FB99A7F2F0020F20000000000000004000000000
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 "S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-
hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hyd
roxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl
] (E)-3-(4-hydroxyphenyl)prop-2-enethioate"
},
{
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 "(E)-3-(4-hydroxyphenyl)-2-propenethioic acid
S-[2-[[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphon
ooxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-
3,3-dimethyl-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 "2021.10.14"
},
value sval "S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]me
thoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutano
yl]amino]propanoylamino]ethyl] (E)-3-(4-hydroxyphenyl)prop-2-enethioate"
},
{
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 "S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-
hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphospho
ryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl]
(E)-3-(4-hydroxyphenyl)prop-2-enethioate"
},
{
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 "S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-
oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-p
hosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl]
(E)-3-(4-hydroxyphenyl)prop-2-enethioate"
},
{
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 "(E)-3-(4-hydroxyphenyl)prop-2-enethioic acid
S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-adenin-9-yl-4-hydroxy-3-phosphonooxy-tetr
ahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydro
xy-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 "2021.10.14"
},
value sval "InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)
32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-
24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-1
6,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,3
1,34,35)(H2,44,45,46)/b8-5+/t19-,23-,24-,25+,29-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DMZOKBALNZWDKI-MATMFAIHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -39, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "913.15198968"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C30H42N7O18P3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "913.7"
},
{
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)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N
)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C=CC4=CC=C(C=C4)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 "CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2
C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC=C(C=C4)
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 { 409, 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 "913.15198968"
}
},
count {
heavy-atom 59,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}