PC-Compounds ::= {
{
id {
id cid 65091
},
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
},
element {
p,
p,
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
5,
5,
6,
8,
9,
12,
14,
15,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
24,
24,
25,
25,
27,
27
},
aid2 {
6,
7,
9,
10,
7,
11,
12,
13,
11,
14,
15,
16,
21,
23,
20,
36,
24,
26,
39,
42,
43,
44,
23,
25,
26,
26,
28,
28,
40,
41,
21,
22,
29,
24,
30,
23,
31,
32,
33,
34,
35,
27,
37,
28,
38
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
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,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 20,
above 5,
top 22,
bottom 21,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 4,
top 20,
bottom 24,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 4,
top 17,
bottom 22,
below 33,
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
},
conformers {
{
x {
{ 63745, 10, -4 },
{ 79568, 10, -4 },
{ 95391, 10, -4 },
{ 45134, 10, -4 },
{ 26166, 10, -4 },
{ 57867, 10, -4 },
{ 69623, 10, -4 },
{ 54364, 10, -4 },
{ 71835, 10, -4 },
{ 55655, 10, -4 },
{ 89513, 10, -4 },
{ 80613, 10, -4 },
{ 78523, 10, -4 },
{ 101269, 10, -4 },
{ 103481, 10, -4 },
{ 87301, 10, -4 },
{ 37044, 10, -4 },
{ 45704, 10, -4 },
{ 37044, 10, -4 },
{ 32044, 10, -4 },
{ 42044, 10, -4 },
{ 28954, 10, -4 },
{ 37044, 10, -4 },
{ 47922, 10, -4 },
{ 28384, 10, -4 },
{ 45704, 10, -4 },
{ 28384, 10, -4 },
{ 37044, 10, -4 },
{ 2592, 10, -3 },
{ 48168, 10, -4 },
{ 25854, 10, -4 },
{ 2329, 10, -3 },
{ 42568, 10, -4 },
{ 42349, 10, -4 },
{ 49631, 10, -4 },
{ 2, 10, 0 },
{ 23014, 10, -4 },
{ 23014, 10, -4 },
{ 71187, 10, -4 },
{ 31674, 10, -4 },
{ 42413, 10, -4 },
{ 75597, 10, -4 },
{ 107435, 10, -4 },
{ 102833, 10, -4 }
},
y {
{ -25722, 10, -4 },
{ -32767, 10, -4 },
{ -39812, 10, -4 },
{ -1076, 10, -4 },
{ -18677, 10, -4 },
{ -17632, 10, -4 },
{ -33812, 10, -4 },
{ 14802, 10, -4 },
{ -19844, 10, -4 },
{ -316, 10, -2 },
{ -31721, 10, -4 },
{ -42712, 10, -4 },
{ -22821, 10, -4 },
{ -47902, 10, -4 },
{ -33934, 10, -4 },
{ -45689, 10, -4 },
{ 14802, 10, -4 },
{ 29802, 10, -4 },
{ 44802, 10, -4 },
{ -10587, 10, -4 },
{ -10587, 10, -4 },
{ -1076, 10, -4 },
{ 4802, 10, -4 },
{ -18677, 10, -4 },
{ 19802, 10, -4 },
{ 19802, 10, -4 },
{ 29802, 10, -4 },
{ 34802, 10, -4 },
{ -9617, 10, -4 },
{ -9617, 10, -4 },
{ 4293, 10, -4 },
{ -3598, 10, -4 },
{ 7616, 10, -4 },
{ -21395, 10, -4 },
{ -24637, 10, -4 },
{ -18029, 10, -4 },
{ 16702, 10, -4 },
{ 32902, 10, -4 },
{ -13678, 10, -4 },
{ 47902, 10, -4 },
{ 47902, 10, -4 },
{ -46356, 10, -4 },
{ -47254, 10, -4 },
{ -27768, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic
},
aid1 {
17,
17,
18,
18,
20,
21,
23,
25,
27
},
aid2 {
25,
26,
26,
28,
5,
24,
17,
27,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 823, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 13
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 6
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 8
},
{
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 "2021.10.14"
},
value binary '00000371E0733C030000000000000000000000000001200000002000
00000000000000000000001E00100820000814E18006010003400710A840226674808000010002
000800001800108110020080000E4000071602030000B030020000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-te
trahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3-hydroxy-2-o
xolanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidi
n-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen
phosphate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxol
an-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3
-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-hydroxy-t
etrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23
-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,2
0,21)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "RGWHQCVHVJXOKC-SHYZEUOFSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -56, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "466.98959857"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C9H16N3O13P3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "467.16"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)O
P(=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 "2021.10.14"
},
value fval { 248, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "466.98959857"
}
},
count {
heavy-atom 28,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}