PC-Compounds ::= {
{
id {
id cid 46830492
},
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
},
element {
p,
p,
p,
o,
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,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
11,
14,
15,
16,
17,
20,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
37,
38,
38,
39,
39,
40,
40,
41,
41,
44,
44,
45,
45,
48,
48,
48,
49,
49,
49
},
aid2 {
10,
12,
16,
18,
11,
13,
17,
19,
12,
13,
20,
21,
34,
36,
35,
37,
30,
62,
31,
63,
32,
64,
33,
65,
38,
39,
42,
43,
70,
71,
74,
28,
48,
29,
49,
36,
40,
42,
37,
41,
43,
42,
46,
43,
47,
46,
72,
47,
73,
32,
34,
50,
33,
35,
51,
36,
52,
37,
53,
38,
54,
39,
55,
56,
57,
58,
59,
60,
61,
44,
66,
45,
67,
46,
68,
47,
69,
75,
76,
77,
78,
79,
80
},
order {
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,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 30,
above 6,
top 32,
bottom 34,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 7,
top 33,
bottom 35,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 8,
top 36,
bottom 30,
below 52,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 9,
top 37,
bottom 31,
below 53,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 4,
top 30,
bottom 38,
below 54,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 5,
top 31,
bottom 39,
below 55,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 4,
top 24,
bottom 32,
below 56,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 5,
top 25,
bottom 33,
below 57,
parity clockwise,
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,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80
},
conformers {
{
x {
{ 68909, 10, -4 },
{ 100555, 10, -4 },
{ 84732, 10, -4 },
{ 50298, 10, -4 },
{ 132256, 10, -4 },
{ 3133, 10, -3 },
{ 109655, 10, -4 },
{ 24608, 10, -4 },
{ 127256, 10, -4 },
{ 63031, 10, -4 },
{ 106433, 10, -4 },
{ 74787, 10, -4 },
{ 94677, 10, -4 },
{ 59529, 10, -4 },
{ 139505, 10, -4 },
{ 76999, 10, -4 },
{ 108645, 10, -4 },
{ 60819, 10, -4 },
{ 92465, 10, -4 },
{ 85778, 10, -4 },
{ 83687, 10, -4 },
{ 33548, 10, -4 },
{ 18082, 10, -3 },
{ 42208, 10, -4 },
{ 144857, 10, -4 },
{ 50868, 10, -4 },
{ 156447, 10, -4 },
{ 42208, 10, -4 },
{ 173389, 10, -4 },
{ 37208, 10, -4 },
{ 119166, 10, -4 },
{ 34118, 10, -4 },
{ 127256, 10, -4 },
{ 47208, 10, -4 },
{ 122256, 10, -4 },
{ 42208, 10, -4 },
{ 135346, 10, -4 },
{ 53086, 10, -4 },
{ 116378, 10, -4 },
{ 33548, 10, -4 },
{ 152288, 10, -4 },
{ 50868, 10, -4 },
{ 146936, 10, -4 },
{ 33548, 10, -4 },
{ 161799, 10, -4 },
{ 42208, 10, -4 },
{ 163878, 10, -4 },
{ 33548, 10, -4 },
{ 190331, 10, -4 },
{ 31085, 10, -4 },
{ 114782, 10, -4 },
{ 33148, 10, -4 },
{ 13278, 10, -3 },
{ 53332, 10, -4 },
{ 125071, 10, -4 },
{ 36684, 10, -4 },
{ 13973, 10, -3 },
{ 47514, 10, -4 },
{ 54795, 10, -4 },
{ 121951, 10, -4 },
{ 114669, 10, -4 },
{ 33852, 10, -4 },
{ 108366, 10, -4 },
{ 2, 10, 0 },
{ 121887, 10, -4 },
{ 28179, 10, -4 },
{ 150999, 10, -4 },
{ 28179, 10, -4 },
{ 166406, 10, -4 },
{ 76351, 10, -4 },
{ 107997, 10, -4 },
{ 47578, 10, -4 },
{ 174678, 10, -4 },
{ 80762, 10, -4 },
{ 39748, 10, -4 },
{ 33548, 10, -4 },
{ 27348, 10, -4 },
{ 188415, 10, -4 },
{ 196227, 10, -4 },
{ 192247, 10, -4 }
},
y {
{ -13613, 10, -4 },
{ -27702, 10, -4 },
{ -20658, 10, -4 },
{ 11033, 10, -4 },
{ -42837, 10, -4 },
{ -6568, 10, -4 },
{ -55438, 10, -4 },
{ 14123, 10, -4 },
{ -68226, 10, -4 },
{ -5522, 10, -4 },
{ -35792, 10, -4 },
{ -21703, 10, -4 },
{ -19612, 10, -4 },
{ 26911, 10, -4 },
{ -71911, 10, -4 },
{ -7735, 10, -4 },
{ -21824, 10, -4 },
{ -1949, 10, -3 },
{ -3358, 10, -3 },
{ -30603, 10, -4 },
{ -10712, 10, -4 },
{ 61911, 10, -4 },
{ -58017, 10, -4 },
{ 26911, 10, -4 },
{ -55438, 10, -4 },
{ 41911, 10, -4 },
{ -6831, 10, -3 },
{ 56911, 10, -4 },
{ -64709, 10, -4 },
{ 1522, 10, -4 },
{ -52348, 10, -4 },
{ 11033, 10, -4 },
{ -58226, 10, -4 },
{ 1522, 10, -4 },
{ -42837, 10, -4 },
{ 16911, 10, -4 },
{ -52348, 10, -4 },
{ -6568, 10, -4 },
{ -34747, 10, -4 },
{ 31911, 10, -4 },
{ -48747, 10, -4 },
{ 31911, 10, -4 },
{ -6522, 10, -3 },
{ 41911, 10, -4 },
{ -51837, 10, -4 },
{ 46911, 10, -4 },
{ -61618, 10, -4 },
{ 71911, 10, -4 },
{ -61108, 10, -4 },
{ 2492, 10, -4 },
{ -47964, 10, -4 },
{ 17157, 10, -4 },
{ -6104, 10, -3 },
{ 2492, 10, -4 },
{ -37313, 10, -4 },
{ 19726, 10, -4 },
{ -47964, 10, -4 },
{ -9286, 10, -4 },
{ -12528, 10, -4 },
{ -32029, 10, -4 },
{ -28787, 10, -4 },
{ -12232, 10, -4 },
{ -61503, 10, -4 },
{ 9975, 10, -4 },
{ -71326, 10, -4 },
{ 28811, 10, -4 },
{ -42682, 10, -4 },
{ 45011, 10, -4 },
{ -47688, 10, -4 },
{ -1569, 10, -4 },
{ -15658, 10, -4 },
{ 60011, 10, -4 },
{ -70773, 10, -4 },
{ -34247, 10, -4 },
{ 71911, 10, -4 },
{ 78111, 10, -4 },
{ 71911, 10, -4 },
{ -67004, 10, -4 },
{ -63023, 10, -4 },
{ -55211, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
24,
24,
25,
25,
26,
26,
27,
27,
30,
31,
32,
33,
34,
35,
36,
37,
40,
41,
44,
45
},
aid2 {
40,
42,
41,
43,
42,
46,
43,
47,
6,
7,
8,
9,
38,
39,
24,
25,
44,
45,
46,
47
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.07.16"
},
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 { 142, 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 20
},
{
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 16
},
{
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 '00000371E07BBE030000000000000000000000000001224000002040
00000000000000000000001E00140820000814E18006030003500710A840226674808000010002
002800001800108310020080000E4000071602130000F030020000000000000000000000000000
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 "bis[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)-2-oxo
-pyrimidin-1-yl]tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] hydrogen
phosphate"
},
{
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 "bis[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)-2-oxo
-1-pyrimidinyl]-2-oxolanyl]methoxy-hydroxyphosphoryl] hydrogen phosphate"
},
{
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 "bis[[(2R,3S,4R,5R)-3,4-dihydro
xy-5-[4-(methoxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphor
yl] hydrogen phosphate"
},
{
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 "bis[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)-2-oxo
pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate"
},
{
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 "bis[[(2R,3S,4R,5R)-5-[4-(methoxyamino)-2-oxidanylidene-pyr
imidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]
hydrogen phosphate"
},
{
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 "bis[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-keto-4-(methoxyamino
)pyrimidin-1-yl]tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] hydrogen
phosphate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H31N6O20P3/c1-39-23-11-3-5-25(19(31)21-11)17-1
5(29)13(27)9(43-17)7-41-47(33,34)45-49(37,38)46-48(35,36)42-8-10-14(28)16(30)1
8(44-10)26-6-4-12(24-40-2)22-20(26)32/h3-6,9-10,13-18,27-30H,7-8H2,1-2H3,(H,33
,34)(H,35,36)(H,37,38)(H,21,23,31)(H,22,24,32)/t9-,10-,13-,14-,15-,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 "VRDDLMOUKGBIFO-ZNYGVHBGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -78, 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 "768.08059839"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H31N6O20P3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "768.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CONC1=NC(=O)N(C=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)
OCC3C(C(C(O3)N4C=CC(=NC4=O)NOC)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 "CONC1=NC(=O)N(C=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)
OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=NC4=O)NOC)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 { 356, 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 "768.08059839"
}
},
count {
heavy-atom 49,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}