PC-Compounds ::= {
{
id {
id cid 23724718
},
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,
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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
},
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,
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,
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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,
6,
6,
7,
8,
8,
9,
10,
11,
14,
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,
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,
42,
42,
43,
44,
44,
44,
45,
45,
46,
46,
47,
47,
47,
48,
49,
49,
49,
50,
51,
53,
53,
53,
54,
54,
54,
54,
56,
56,
57,
57,
58,
59,
59,
59,
60,
60,
60,
61,
61,
61,
63,
63,
64,
64,
64,
65,
65,
65
},
aid2 {
52,
61,
7,
10,
11,
13,
9,
12,
15,
17,
12,
16,
19,
20,
35,
42,
43,
40,
41,
93,
45,
103,
104,
52,
114,
57,
56,
119,
123,
62,
66,
43,
48,
50,
50,
51,
48,
58,
55,
58,
55,
115,
116,
62,
64,
120,
63,
66,
126,
31,
32,
33,
67,
35,
36,
68,
34,
69,
70,
37,
71,
72,
35,
73,
74,
39,
75,
76,
38,
77,
78,
44,
79,
80,
46,
81,
41,
42,
82,
43,
83,
45,
84,
85,
47,
86,
87,
88,
89,
49,
90,
52,
91,
92,
51,
53,
94,
95,
96,
55,
97,
98,
99,
56,
57,
59,
60,
62,
100,
101,
102,
105,
106,
107,
108,
109,
110,
111,
63,
112,
113,
117,
118,
65,
121,
122,
66,
124,
125
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
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,
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,
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 67,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 30,
top 35,
bottom 36,
below 68,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 7,
top 41,
bottom 42,
below 82,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 8,
top 43,
bottom 40,
below 83,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 6,
top 40,
bottom 45,
below 84,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 6,
top 23,
bottom 41,
below 85,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 18,
top 54,
bottom 62,
below 100,
parity any,
type tetrahedral
},
planar {
left 39,
ltop 36,
lbottom 81,
right 46,
rtop 49,
rbottom 90,
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
},
conformers {
{
x {
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{ 84752, 10, -4 },
{ 10198, 10, -3 },
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{ 46783, 10, -4 },
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{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
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{ 189152, 10, -4 },
{ 275296, 10, -4 },
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{ 158342, 10, -4 },
{ 102428, 10, -4 },
{ 168447, 10, -4 },
{ 176376, 10, -4 },
{ 189789, 10, -4 }
},
y {
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{ 15884, 10, -4 },
{ 3486, 10, -4 },
{ 5267, 10, -4 },
{ 13469, 10, -4 },
{ -14159, 10, -4 },
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{ -2378, 10, -4 },
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{ 935, 10, -3 },
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{ -2163, 10, -4 },
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{ -11066, 10, -4 },
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{ 3341, 10, -4 },
{ 1721, 10, -3 },
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{ 15429, 10, -4 },
{ 32106, 10, -4 },
{ -1052, 10, -4 },
{ -9132, 10, -4 },
{ -4159, 10, -4 },
{ -17232, 10, -4 },
{ 9565, 10, -4 },
{ 1705, 10, -4 },
{ 4205, 10, -3 },
{ 13648, 10, -4 },
{ -29785, 10, -4 },
{ 47942, 10, -4 },
{ -34785, 10, -4 },
{ -39785, 10, -4 },
{ 7784, 10, -4 },
{ 57885, 10, -4 },
{ 2964, 10, -4 },
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{ -29785, 10, -4 },
{ 12092, 10, -4 },
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{ 10087, 10, -4 },
{ 6525, 10, -4 },
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{ 8306, 10, -4 },
{ 9233, 10, -4 },
{ 20323, 10, -4 },
{ 2704, 10, -4 },
{ -2859, 10, -4 },
{ 22344, 10, -4 },
{ 21524, 10, -4 },
{ -3784, 10, -4 },
{ 353, 10, -4 },
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{ 6212, 10, -4 },
{ 7031, 10, -4 },
{ 20563, 10, -4 },
{ 19743, 10, -4 },
{ 28453, 10, -4 },
{ 3324, 10, -4 },
{ -14651, 10, -4 },
{ -6983, 10, -4 },
{ -21624, 10, -4 },
{ 4431, 10, -4 },
{ 525, 10, -3 },
{ 6839, 10, -4 },
{ 602, 10, -3 },
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{ 17963, 10, -4 },
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{ -34785, 10, -4 },
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{ 17752, 10, -4 },
{ 14624, 10, -4 },
{ -3633, 10, -4 },
{ -11824, 10, -4 },
{ -8696, 10, -4 },
{ 87, 10, -3 },
{ 1689, 10, -4 },
{ -10274, 10, -4 },
{ -57885, 10, -4 },
{ -57885, 10, -4 },
{ 15221, 10, -4 },
{ 14401, 10, -4 },
{ -13598, 10, -4 },
{ -5506, 10, -4 },
{ 11659, 10, -4 },
{ 1084, 10, -3 },
{ 19417, 10, -4 },
{ -2692, 10, -4 },
{ -1872, 10, -4 },
{ -1944, 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,
40,
41,
42,
43,
48,
51,
56
},
aid2 {
48,
50,
50,
51,
48,
58,
55,
58,
33,
36,
7,
8,
45,
23,
51,
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 { 182, 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 29
},
{
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]
6-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]hexanethioate"
},
{
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 "6-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]hexanethio
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]
6-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]hexaneth
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]
6-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]hexanethioate"
},
{
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]
6-[(1S,2S)-3-oxidanylidene-2-[(Z)-pent-2-enyl]cyclopentyl]hexanethioate"
},
{
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 "6-[(1S,2S)-3-keto-2-[(Z)-pent-2-enyl]cyclopentyl]hexanethi
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/C37H60N7O18P3S/c1-4-5-7-11-24-23(13-14-25(24)45)1
0-8-6-9-12-28(47)66-18-17-39-27(46)15-16-40-35(50)32(49)37(2,3)20-59-65(56,57)
62-64(54,55)58-19-26-31(61-63(51,52)53)30(48)36(60-26)44-22-43-29-33(38)41-21-
42-34(29)44/h5,7,21-24,26,30-32,36,48-49H,4,6,8-20H2,1-3H3,(H,39,46)(H,40,50)(
H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/b7-5-/t23-,24-,26+,30+,31+,32?,36+
/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VWFUYQVGVAEVNH-KPWNWRCDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -19, 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 "1015.29284026"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C37H60N7O18P3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1015.9"
},
{
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)CCCCCC(=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)CCCCCC(=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 "1015.29284026"
}
},
count {
heavy-atom 66,
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
}
}
}