PC-Compounds ::= {
{
id {
id cid 447288
},
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
},
element {
s,
s,
p,
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
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,
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
},
charge {
{
aid 1,
value -1
},
{
aid 2,
value -1
}
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
3,
4,
4,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
10,
11,
13,
14,
16,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
30,
30,
30,
31,
32,
32,
32,
34,
34,
35,
35,
35,
36,
39,
39,
40,
41,
41,
43,
43
},
aid2 {
36,
37,
9,
12,
14,
15,
10,
12,
16,
17,
28,
29,
31,
35,
26,
59,
27,
60,
34,
39,
38,
42,
67,
70,
30,
32,
52,
31,
33,
53,
29,
41,
42,
33,
40,
38,
40,
62,
40,
65,
66,
42,
44,
44,
68,
69,
27,
28,
45,
29,
46,
34,
47,
48,
31,
36,
49,
50,
33,
38,
51,
54,
55,
37,
39,
56,
37,
57,
58,
61,
43,
63,
44,
64
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 26,
above 7,
top 27,
bottom 28,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 8,
top 29,
bottom 26,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 5,
top 26,
bottom 34,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 5,
top 20,
bottom 27,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 18,
top 36,
bottom 31,
below 49,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 6,
top 19,
bottom 30,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 18,
top 33,
bottom 38,
below 51,
parity any,
type tetrahedral
},
tetrahedral {
center 35,
above 6,
top 37,
bottom 39,
below 56,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 21,
top 22,
bottom 23,
below 61,
parity any,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 98081, 10, -4 },
{ 80264, 10, -4 },
{ 6306, 10, -3 },
{ 71662, 10, -4 },
{ 46428, 10, -4 },
{ 97966, 10, -4 },
{ 72107, 10, -4 },
{ 65464, 10, -4 },
{ 63098, 10, -4 },
{ 80303, 10, -4 },
{ 13305, 10, -3 },
{ 63021, 10, -4 },
{ 29657, 10, -4 },
{ 5306, 10, -3 },
{ 73059, 10, -4 },
{ 76695, 10, -4 },
{ 66628, 10, -4 },
{ 115565, 10, -4 },
{ 115565, 10, -4 },
{ 43708, 10, -4 },
{ 133165, 10, -4 },
{ 142226, 10, -4 },
{ 150867, 10, -4 },
{ 27913, 10, -4 },
{ 26168, 10, -4 },
{ 62608, 10, -4 },
{ 59555, 10, -4 },
{ 54496, 10, -4 },
{ 49555, 10, -4 },
{ 106905, 10, -4 },
{ 106905, 10, -4 },
{ 124226, 10, -4 },
{ 124226, 10, -4 },
{ 54457, 10, -4 },
{ 88905, 10, -4 },
{ 97966, 10, -4 },
{ 88905, 10, -4 },
{ 133165, 10, -4 },
{ 80264, 10, -4 },
{ 142226, 10, -4 },
{ 47811, 10, -4 },
{ 33759, 10, -4 },
{ 41964, 10, -4 },
{ 32015, 10, -4 },
{ 67009, 10, -4 },
{ 65675, 10, -4 },
{ 48961, 10, -4 },
{ 43428, 10, -4 },
{ 106971, 10, -4 },
{ 106971, 10, -4 },
{ 124178, 10, -4 },
{ 115565, 10, -4 },
{ 115565, 10, -4 },
{ 52314, 10, -4 },
{ 48355, 10, -4 },
{ 88941, 10, -4 },
{ 78121, 10, -4 },
{ 74163, 10, -4 },
{ 7673, 10, -3 },
{ 71627, 10, -4 },
{ 147601, 10, -4 },
{ 147583, 10, -4 },
{ 53979, 10, -4 },
{ 44508, 10, -4 },
{ 150843, 10, -4 },
{ 156248, 10, -4 },
{ 49939, 10, -4 },
{ 28712, 10, -4 },
{ 2, 10, 0 },
{ 82895, 10, -4 }
},
y {
{ 696, 10, -2 },
{ 59496, 10, -4 },
{ 8946, 10, -4 },
{ 23979, 10, -4 },
{ -21996, 10, -4 },
{ 38908, 10, -4 },
{ -18807, 10, -4 },
{ -39524, 10, -4 },
{ -1054, 10, -4 },
{ 29013, 10, -4 },
{ 696, 10, -2 },
{ 18946, 10, -4 },
{ -29481, 10, -4 },
{ 8907, 10, -4 },
{ 8985, 10, -4 },
{ 15338, 10, -4 },
{ 3262, 10, -3 },
{ 59254, 10, -4 },
{ 39254, 10, -4 },
{ -39608, 10, -4 },
{ 38908, 10, -4 },
{ 54462, 10, -4 },
{ 39013, 10, -4 },
{ -46713, 10, -4 },
{ -63946, 10, -4 },
{ -21934, 10, -4 },
{ -31456, 10, -4 },
{ -16087, 10, -4 },
{ -31495, 10, -4 },
{ 54254, 10, -4 },
{ 44254, 10, -4 },
{ 54254, 10, -4 },
{ 44254, 10, -4 },
{ -6087, 10, -4 },
{ 44046, 10, -4 },
{ 59601, 10, -4 },
{ 54462, 10, -4 },
{ 59601, 10, -4 },
{ 39013, 10, -4 },
{ 44046, 10, -4 },
{ -48727, 10, -4 },
{ -38601, 10, -4 },
{ -5684, 10, -3 },
{ -55833, 10, -4 },
{ -26301, 10, -4 },
{ -30463, 10, -4 },
{ -13294, 10, -4 },
{ -30548, 10, -4 },
{ 62754, 10, -4 },
{ 35754, 10, -4 },
{ 60454, 10, -4 },
{ 65454, 10, -4 },
{ 33054, 10, -4 },
{ -269, 10, -4 },
{ -7187, 10, -4 },
{ 37846, 10, -4 },
{ 44831, 10, -4 },
{ 37912, 10, -4 },
{ -22938, 10, -4 },
{ -38852, 10, -4 },
{ 47136, 10, -4 },
{ 57583, 10, -4 },
{ -49352, 10, -4 },
{ -62494, 10, -4 },
{ 32813, 10, -4 },
{ 42092, 10, -4 },
{ 14265, 10, -4 },
{ -696, 10, -2 },
{ -63322, 10, -4 },
{ 15362, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wavy,
wedge-down,
wavy,
aromatic,
aromatic
},
aid1 {
20,
20,
24,
24,
26,
27,
28,
29,
30,
31,
32,
35,
40,
41,
43
},
aid2 {
41,
42,
42,
44,
7,
8,
34,
20,
49,
50,
38,
39,
23,
43,
44
}
}
}
}
}
},
charge -2,
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 { 143, 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 18
},
{
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 9
},
{
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 '00000371E07BFC036000000000000000000000000001200000002C40
81000000000000800000001E0410082000083CE1C006010003C00710A840237674808000012002
00090881B8001983540A00E8201F50000757029B2002F030020000000000000000000000000000
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 "(5aR,8R,9aR)-2-amino-8-[[[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-
pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]
oxy-hydroxy-phosphoryl]oxymethyl]-4-oxo-2,3,4a,5,5a,8,9a,10-octahydropyrano[3,
2-g]pteridine-6,7-dithiolate"
},
{
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 "(5aR,8R,9aR)-2-amino-8-[[[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-
1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyp
hosphoryl]oxymethyl]-4-oxo-2,3,4a,5,5a,8,9a,10-octahydropyrano[3,2-g]pteridine
-6,7-dithiolate"
},
{
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 "(5aR,8R,9aR)-2-amino-8-
[[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-
3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyme
thyl]-4-oxo-2,3,4a,5,5a,8,9a,10-octahydropyrano[3,2-g]pte
ridine-6,7-dithiolate"
},
{
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 "(5aR,8R,9aR)-2-amino-8-[[[[(2R,3S,4R,5R)-5-(4-amino-2-oxop
yrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyp
hosphoryl]oxymethyl]-4-oxo-2,3,4a,5,5a,8,9a,10-octahydropyrano[3,2-g]pteridine
-6,7-dithiolate"
},
{
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 "(5aR,8R,9aR)-2-azanyl-8-[[[[(2R,3S,4R,5R)-5-(4-azanyl-2-ox
idanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phos
phoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-4-oxidanylidene-2,3,4a,5,5a,8,9a,10-
octahydropyrano[3,2-g]pteridine-6,7-dithiolate"
},
{
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 "(5aR,8R,9aR)-2-amino-8-[[[[(2R,3S,4R,5R)-5-(4-amino-2-keto
-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl
]oxy-hydroxy-phosphoryl]oxymethyl]-4-keto-2,3,4a,5,5a,8,9a,10-octahydropyrano[
3,2-g]pteridine-6,7-dithiolate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H28N8O13P2S2/c20-7-1-2-27(19(31)22-7)17-11(29)
10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(2
3-8)15(30)26-18(21)25-14/h1-2,5-6,8-11,16-18,23,28-29,43-44H,3-4,21H2,(H,24,25
)(H,26,30)(H,32,33)(H,34,35)(H2,20,22,31)/p-2/t5-,6-,8+,9?,10-,11-,16-,17-,18?
/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PKWAKKJSUZGTSO-NWYFKPEESA-L"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -121, 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 "700.05359926"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H26N8O13P2S2-2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "700.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(=C(C4
C(O3)NC5=NC(NC(=O)C5N4)N)[S-])[S-])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 "C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP
(=O)(O)OC[C@@H]3C(=C([C@H]4[C@@H](O3)NC5=NC(NC(=O)C5N4)N)[S-])[S-])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 { 313, 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 "700.05359926"
}
},
count {
heavy-atom 44,
atom-chiral 9,
atom-chiral-def 7,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}