PC-Compounds ::= {
{
id {
id cid 59974178
},
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
},
element {
p,
p,
p,
p,
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
13,
14,
17,
18,
21,
23,
24,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
34,
34,
35,
35,
35,
36,
36,
37,
38,
38,
39,
40,
40,
41,
41,
43,
43,
44,
44,
46,
46,
47,
47
},
aid2 {
11,
15,
17,
19,
12,
16,
18,
20,
15,
22,
23,
25,
16,
22,
24,
26,
34,
37,
38,
39,
32,
62,
33,
63,
35,
64,
36,
65,
40,
41,
42,
45,
71,
72,
48,
75,
76,
37,
42,
43,
39,
44,
45,
42,
48,
68,
45,
49,
49,
73,
74,
33,
34,
50,
37,
51,
40,
52,
36,
38,
53,
39,
54,
55,
41,
56,
57,
58,
59,
60,
61,
46,
66,
47,
67,
48,
69,
49,
70
},
order {
single,
single,
single,
double,
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,
double,
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,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 32,
above 7,
top 33,
bottom 34,
below 50,
parity any,
type tetrahedral
},
tetrahedral {
center 33,
above 8,
top 32,
bottom 37,
below 51,
parity any,
type tetrahedral
},
tetrahedral {
center 34,
above 5,
top 32,
bottom 40,
below 52,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 9,
top 36,
bottom 38,
below 53,
parity any,
type tetrahedral
},
tetrahedral {
center 36,
above 10,
top 35,
bottom 39,
below 54,
parity any,
type tetrahedral
},
tetrahedral {
center 37,
above 5,
top 27,
bottom 33,
below 55,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 6,
top 35,
bottom 41,
below 56,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 6,
top 28,
bottom 36,
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
},
conformers {
{
x {
{ 68909, 10, -4 },
{ 116378, 10, -4 },
{ 84732, 10, -4 },
{ 100555, 10, -4 },
{ 50298, 10, -4 },
{ 147147, 10, -4 },
{ 3133, 10, -3 },
{ 24608, 10, -4 },
{ 146759, 10, -4 },
{ 166634, 10, -4 },
{ 63031, 10, -4 },
{ 126324, 10, -4 },
{ 59529, 10, -4 },
{ 175949, 10, -4 },
{ 74787, 10, -4 },
{ 106433, 10, -4 },
{ 76999, 10, -4 },
{ 117424, 10, -4 },
{ 60819, 10, -4 },
{ 115333, 10, -4 },
{ 42208, 10, -4 },
{ 94677, 10, -4 },
{ 85778, 10, -4 },
{ 108645, 10, -4 },
{ 83687, 10, -4 },
{ 92465, 10, -4 },
{ 42208, 10, -4 },
{ 16436, 10, -3 },
{ 50868, 10, -4 },
{ 181302, 10, -4 },
{ 186654, 10, -4 },
{ 37208, 10, -4 },
{ 34118, 10, -4 },
{ 47208, 10, -4 },
{ 148838, 10, -4 },
{ 157973, 10, -4 },
{ 42208, 10, -4 },
{ 142147, 10, -4 },
{ 156928, 10, -4 },
{ 53086, 10, -4 },
{ 132201, 10, -4 },
{ 50868, 10, -4 },
{ 33548, 10, -4 },
{ 16228, 10, -3 },
{ 17387, 10, -3 },
{ 33548, 10, -4 },
{ 169712, 10, -4 },
{ 42208, 10, -4 },
{ 179222, 10, -4 },
{ 31085, 10, -4 },
{ 29734, 10, -4 },
{ 53332, 10, -4 },
{ 142849, 10, -4 },
{ 157649, 10, -4 },
{ 36684, 10, -4 },
{ 13877, 10, -3 },
{ 155323, 10, -4 },
{ 47514, 10, -4 },
{ 54795, 10, -4 },
{ 126629, 10, -4 },
{ 13391, 10, -3 },
{ 33852, 10, -4 },
{ 2, 10, 0 },
{ 151366, 10, -4 },
{ 166634, 10, -4 },
{ 28179, 10, -4 },
{ 156384, 10, -4 },
{ 56238, 10, -4 },
{ 28179, 10, -4 },
{ 168423, 10, -4 },
{ 76351, 10, -4 },
{ 112408, 10, -4 },
{ 19255, 10, -3 },
{ 185365, 10, -4 },
{ 80762, 10, -4 },
{ 107997, 10, -4 }
},
y {
{ -11014, 10, -4 },
{ -32149, 10, -4 },
{ -18059, 10, -4 },
{ -25104, 10, -4 },
{ 13632, 10, -4 },
{ -29488, 10, -4 },
{ -3969, 10, -4 },
{ 16722, 10, -4 },
{ -55361, 10, -4 },
{ -46512, 10, -4 },
{ -2924, 10, -4 },
{ -31103, 10, -4 },
{ 2951, 10, -3 },
{ -37747, 10, -4 },
{ -19104, 10, -4 },
{ -33194, 10, -4 },
{ -5136, 10, -4 },
{ -42094, 10, -4 },
{ -16892, 10, -4 },
{ -22203, 10, -4 },
{ 5951, 10, -3 },
{ -17013, 10, -4 },
{ -28004, 10, -4 },
{ -19226, 10, -4 },
{ -8114, 10, -4 },
{ -30982, 10, -4 },
{ 2951, 10, -3 },
{ -24876, 10, -4 },
{ 4451, 10, -3 },
{ -21274, 10, -4 },
{ -4802, 10, -4 },
{ 4121, 10, -4 },
{ 13632, 10, -4 },
{ 4121, 10, -4 },
{ -4558, 10, -3 },
{ -41512, 10, -4 },
{ 1951, 10, -3 },
{ -38148, 10, -4 },
{ -31567, 10, -4 },
{ -3969, 10, -4 },
{ -39193, 10, -4 },
{ 3451, 10, -3 },
{ 3451, 10, -3 },
{ -15094, 10, -4 },
{ -27966, 10, -4 },
{ 4451, 10, -3 },
{ -8403, 10, -4 },
{ 4951, 10, -3 },
{ -11493, 10, -4 },
{ 5091, 10, -4 },
{ 9248, 10, -4 },
{ 5091, 10, -4 },
{ -47184, 10, -4 },
{ -47704, 10, -4 },
{ 22324, 10, -4 },
{ -32948, 10, -4 },
{ -25578, 10, -4 },
{ -6687, 10, -4 },
{ -9929, 10, -4 },
{ -41911, 10, -4 },
{ -45153, 10, -4 },
{ -9633, 10, -4 },
{ 12573, 10, -4 },
{ -5951, 10, -3 },
{ -52712, 10, -4 },
{ 3141, 10, -3 },
{ -13178, 10, -4 },
{ 4761, 10, -3 },
{ 4761, 10, -3 },
{ -2338, 10, -4 },
{ 103, 10, -3 },
{ -45738, 10, -4 },
{ -6718, 10, -4 },
{ 1263, 10, -4 },
{ -31648, 10, -4 },
{ -1306, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
wedge-down,
wavy,
wavy,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
27,
27,
28,
28,
29,
29,
30,
30,
32,
33,
34,
35,
36,
37,
38,
39,
43,
44,
46,
47
},
aid2 {
42,
43,
44,
45,
42,
48,
45,
49,
7,
8,
40,
9,
10,
27,
41,
28,
46,
47,
48,
49
}
}
}
}
}
},
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 { 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 "2021.05.07"
},
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 10
},
{
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 14
},
{
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 '00000371E07BBE038000000000000000000000000001224000002040
00000000000000000000001E00100820000814E18006010003C00710A840237674808000010002
000800001800508310020080000E40000F17221300C0F030020000000000000000000000000000
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 "[[(2R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-t
etrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]
[[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]met
hoxy-hydroxy-phosphoryl]oxy-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 "[[(2R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-
oxolanyl]methoxy-hydroxyphosphoryl]
[[[(2R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydro
xyphosphoryl]oxy-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 "[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,
4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]
[[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl
]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 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 "[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxo
lan-2-yl]methoxy-hydroxyphosphoryl]
[[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydro
xyphosphoryl]oxy-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 "[[(2R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-
bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]
[[[(2R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2
-yl]methoxy-oxidanyl-phosphoryl]oxy-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 "[[(2R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihydroxy-
tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]
[[[(2R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]me
thoxy-hydroxy-phosphoryl]oxy-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/C18H27N5O22P4/c19-9-1-3-22(17(29)20-9)15-13(27)11
(25)7(41-15)5-39-46(31,32)43-48(35,36)45-49(37,38)44-47(33,34)40-6-8-12(26)14(
28)16(42-8)23-4-2-10(24)21-18(23)30/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33
,34)(H,35,36)(H,37,38)(H2,19,20,29)(H,21,24,30)/t7-,8-,11?,12?,13?,14?,15-,16-
/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ARJZTLPNENVQJG-WYPOBRGPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -94, 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 "789.00981550"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H27N5O22P4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "789.3"
},
{
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)OP(=O)(O)OP
(=O)(O)OCC3C(C(C(O3)N4C=CC(=O)NC4=O)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 "C1=CN(C(=O)N=C1N)[C@H]2C(C([C@H](O2)COP(=O)(O)OP(=O)(O)OP(
=O)(O)OP(=O)(O)OC[C@@H]3C(C([C@@H](O3)N4C=CC(=O)NC4=O)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 { 403, 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 "789.00981550"
}
},
count {
heavy-atom 49,
atom-chiral 8,
atom-chiral-def 4,
atom-chiral-undef 4,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}