PC-Compounds ::= {
{
id {
id cid 71627316
},
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,
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,
133,
134,
135,
136,
137,
138,
139,
140,
141
},
element {
s,
p,
p,
p,
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,
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,
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,
16,
16,
17,
19,
20,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
31,
32,
33,
33,
34,
35,
36,
38,
38,
38,
38,
39,
40,
40,
41,
41,
42,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
53,
54,
54,
54,
56,
56,
56,
57,
57,
57,
58,
58,
58,
59,
59,
59,
60,
60,
60,
61,
61,
61,
62,
62,
62,
63,
63,
63,
64,
64,
66,
66,
67,
67,
67,
69,
69
},
aid2 {
68,
69,
6,
9,
10,
11,
8,
12,
13,
15,
12,
14,
17,
18,
31,
32,
29,
30,
76,
33,
78,
79,
108,
40,
41,
121,
125,
55,
65,
68,
32,
34,
35,
35,
36,
34,
39,
37,
39,
37,
106,
107,
55,
61,
122,
65,
67,
137,
30,
31,
70,
32,
71,
33,
72,
73,
74,
75,
36,
77,
37,
40,
41,
46,
47,
80,
81,
82,
55,
83,
43,
44,
84,
85,
45,
86,
87,
48,
88,
89,
49,
90,
91,
94,
95,
96,
97,
98,
99,
50,
92,
93,
51,
100,
101,
52,
102,
103,
53,
104,
105,
54,
109,
110,
56,
111,
112,
57,
113,
114,
58,
115,
116,
59,
117,
118,
60,
119,
120,
62,
123,
124,
64,
126,
127,
63,
128,
129,
130,
131,
132,
65,
133,
134,
66,
135,
68,
136,
69,
138,
139,
140,
141
},
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,
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,
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,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 29,
above 6,
top 30,
bottom 31,
below 70,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 7,
top 32,
bottom 29,
below 71,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 5,
top 29,
bottom 33,
below 72,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 5,
top 22,
bottom 30,
below 73,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 16,
top 55,
bottom 38,
below 83,
parity counterclockwise,
type tetrahedral
},
planar {
left 64,
ltop 60,
lbottom 135,
right 66,
rtop 136,
rbottom 68,
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,
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,
133,
134,
135,
136,
137,
138,
139,
140,
141
},
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 },
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{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 154695, 10, -4 },
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{ 44026, 10, -4 },
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{ 2, 10, 0 },
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{ 348663, 10, -4 },
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{ 176376, 10, -4 },
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{ 231072, 10, -4 },
{ 189789, 10, -4 },
{ 200728, 10, -4 },
{ 1928, 10, -2 },
{ 202905, 10, -4 },
{ 210833, 10, -4 }
},
y {
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{ 29989, 10, -4 },
{ 17591, 10, -4 },
{ 19372, 10, -4 },
{ -53, 10, -4 },
{ 22569, 10, -4 },
{ 4991, 10, -4 },
{ 11727, 10, -4 },
{ 37409, 10, -4 },
{ 36693, 10, -4 },
{ 23285, 10, -4 },
{ 23455, 10, -4 },
{ 9491, 10, -4 },
{ 15289, 10, -4 },
{ 25692, 10, -4 },
{ 3039, 10, -4 },
{ 285, 10, -2 },
{ 10244, 10, -4 },
{ 28797, 10, -4 },
{ 32358, 10, -4 },
{ 11943, 10, -4 },
{ -12632, 10, -4 },
{ -28727, 10, -4 },
{ -1068, 10, -3 },
{ -2568, 10, -3 },
{ -4068, 10, -3 },
{ 14767, 10, -4 },
{ 18328, 10, -4 },
{ 13053, 10, -4 },
{ 4973, 10, -4 },
{ 9947, 10, -4 },
{ -3127, 10, -4 },
{ 1581, 10, -3 },
{ -1568, 10, -3 },
{ -2068, 10, -3 },
{ -2568, 10, -3 },
{ -3068, 10, -3 },
{ 17069, 10, -4 },
{ -1568, 10, -3 },
{ 21153, 10, -4 },
{ 12986, 10, -4 },
{ 36657, 10, -4 },
{ 30793, 10, -4 },
{ 32574, 10, -4 },
{ 34876, 10, -4 },
{ 26198, 10, -4 },
{ 7941, 10, -4 },
{ 38438, 10, -4 },
{ 29012, 10, -4 },
{ 34354, 10, -4 },
{ 33096, 10, -4 },
{ 40218, 10, -4 },
{ 27232, 10, -4 },
{ 36135, 10, -4 },
{ 1885, 10, -3 },
{ 31315, 10, -4 },
{ 41999, 10, -4 },
{ 25451, 10, -4 },
{ 37916, 10, -4 },
{ 29534, 10, -4 },
{ 20631, 10, -4 },
{ 4378, 10, -3 },
{ 16548, 10, -4 },
{ 2367, 10, -3 },
{ 22411, 10, -4 },
{ 27753, 10, -4 },
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{ 20109, 10, -4 },
{ 1743, 10, -3 },
{ 10502, 10, -4 },
{ 7122, 10, -4 },
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{ 20945, 10, -4 },
{ 20125, 10, -4 },
{ 10365, 10, -4 },
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{ 34788, 10, -4 },
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{ 2744, 10, -3 },
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{ 4001, 10, -3 },
{ 39191, 10, -4 },
{ 43572, 10, -4 },
{ 42752, 10, -4 },
{ 23666, 10, -4 },
{ 31857, 10, -4 },
{ 28729, 10, -4 },
{ 10473, 10, -4 },
{ 2281, 10, -4 },
{ 5409, 10, -4 },
{ 23878, 10, -4 },
{ 24698, 10, -4 },
{ 2922, 10, -3 },
{ 3004, 10, -3 },
{ 3823, 10, -3 },
{ 3741, 10, -3 },
{ -4378, 10, -3 },
{ -4378, 10, -3 },
{ 3831, 10, -4 },
{ 45352, 10, -4 },
{ 44533, 10, -4 },
{ 22098, 10, -4 },
{ 22917, 10, -4 },
{ 31001, 10, -4 },
{ 3182, 10, -3 },
{ 36449, 10, -4 },
{ 35629, 10, -4 },
{ 47133, 10, -4 },
{ 46313, 10, -4 },
{ 20317, 10, -4 },
{ 21136, 10, -4 },
{ 508, 10, -4 },
{ 86, 10, -2 },
{ 32782, 10, -4 },
{ 33601, 10, -4 },
{ 33522, 10, -4 },
{ 34668, 10, -4 },
{ 33849, 10, -4 },
{ 25765, 10, -4 },
{ 24945, 10, -4 },
{ 38757, 10, -4 },
{ 47415, 10, -4 },
{ 48802, 10, -4 },
{ 11414, 10, -4 },
{ 12233, 10, -4 },
{ 17503, 10, -4 },
{ 33921, 10, -4 },
{ 12161, 10, -4 },
{ 29326, 10, -4 },
{ 28507, 10, -4 },
{ 14975, 10, -4 },
{ 15794, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
wedge-down
},
aid1 {
22,
22,
23,
23,
24,
24,
25,
25,
29,
30,
31,
32,
34,
36,
41
},
aid2 {
34,
35,
35,
36,
34,
39,
37,
39,
6,
7,
33,
22,
36,
37,
16
}
}
}
}
}
},
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 { 174, 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 22
},
{
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 37
},
{
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 '00000371F07FBE034000000000000000000000000001624000002C00
0000000000005801F800001E04100820000E1CE5D70687F0BFCC1718A8412773748280802D3110
B00958A168545883581A40C9401E44080F9602FB01A3F2B0820900000000000000000000000000
000000000000000000'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-[[(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)-icos-2-enethioate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(E)-2-eicosenethioic 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 "2021.05.07"
},
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)-icos-2-enethioate"
},
{
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-[[(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)-icos-2-enethioate"
},
{
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-[[(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)-icos-2-enethioate"
},
{
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 "(E)-eicos-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 "2021.05.07"
},
value sval "InChI=1S/C41H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-1
6-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(
59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)
45-28-46-38(33)48/h20-21,28-30,34-36,40,51-52H,4-19,22-27H2,1-3H3,(H,43,49)(H,
44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b21-20+/t30-,34-,35-,36+,40
-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ROOFWBIMBMJYGA-DSAUMYHJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 37, 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 "1059.39182602"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C41H72N7O17P3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1060.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCCCCCCCCCCCCCC=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)
(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)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 "CCCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)
COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)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 { 389, 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 "1059.39182602"
}
},
count {
heavy-atom 69,
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
}
}
}