PC-Compounds ::= {
{
id {
id cid 101544
},
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
},
element {
p,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
4,
4,
5,
5,
6,
7,
8,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
16,
16,
17,
17,
18,
18,
20,
20
},
aid2 {
3,
6,
7,
9,
15,
16,
13,
14,
28,
17,
30,
32,
33,
19,
15,
18,
19,
19,
21,
21,
34,
35,
14,
15,
22,
16,
23,
24,
17,
25,
26,
27,
20,
29,
21,
31
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 3,
top 15,
bottom 14,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 4,
top 13,
bottom 16,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 10,
bottom 13,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 14,
bottom 17,
below 25,
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
},
conformers {
{
x {
{ 695, 10, -2 },
{ 36377, 10, -4 },
{ 62068, 10, -4 },
{ 55345, 10, -4 },
{ 23644, 10, -4 },
{ 76931, 10, -4 },
{ 76191, 10, -4 },
{ 61788, 10, -4 },
{ 62808, 10, -4 },
{ 44467, 10, -4 },
{ 53128, 10, -4 },
{ 44467, 10, -4 },
{ 52558, 10, -4 },
{ 49467, 10, -4 },
{ 44467, 10, -4 },
{ 39467, 10, -4 },
{ 3359, 10, -3 },
{ 35807, 10, -4 },
{ 53128, 10, -4 },
{ 35807, 10, -4 },
{ 44467, 10, -4 },
{ 56942, 10, -4 },
{ 46653, 10, -4 },
{ 38943, 10, -4 },
{ 33344, 10, -4 },
{ 3188, 10, -3 },
{ 39162, 10, -4 },
{ 52823, 10, -4 },
{ 30438, 10, -4 },
{ 2, 10, 0 },
{ 30438, 10, -4 },
{ 82828, 10, -4 },
{ 82255, 10, -4 },
{ 39098, 10, -4 },
{ 49837, 10, -4 }
},
y {
{ -16458, 10, -4 },
{ -12857, 10, -4 },
{ -9766, 10, -4 },
{ -30457, 10, -4 },
{ -29412, 10, -4 },
{ -23149, 10, -4 },
{ -9026, 10, -4 },
{ 3021, 10, -4 },
{ -23889, 10, -4 },
{ 3021, 10, -4 },
{ 18021, 10, -4 },
{ 33021, 10, -4 },
{ -12857, 10, -4 },
{ -22367, 10, -4 },
{ -6979, 10, -4 },
{ -22367, 10, -4 },
{ -30457, 10, -4 },
{ 8021, 10, -4 },
{ 8021, 10, -4 },
{ 18021, 10, -4 },
{ 23021, 10, -4 },
{ -17241, 10, -4 },
{ -27891, 10, -4 },
{ -4164, 10, -4 },
{ -21397, 10, -4 },
{ -36417, 10, -4 },
{ -33175, 10, -4 },
{ -36121, 10, -4 },
{ 4921, 10, -4 },
{ -34428, 10, -4 },
{ 21121, 10, -4 },
{ -21233, 10, -4 },
{ -10315, 10, -4 },
{ 36121, 10, -4 },
{ 36121, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic
},
aid1 {
10,
10,
11,
11,
13,
14,
15,
16,
18,
20
},
aid2 {
18,
19,
19,
21,
3,
4,
10,
17,
20,
21
}
}
}
}
}
},
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 { 531, 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 8
},
{
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 5
},
{
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 4
},
{
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 '00000371C0733C020000000000000000000000000001200000002000
00000000000000000000001E00100820000814E18006010003400710A840226674808000010002
000800001800108310020080000E4000071602130000F030020000000000000000000000000000
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,3R,4R,5R)-2-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-
5-(hydroxymethyl)tetrahydrofuran-3-yl] dihydrogen 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,3R,4R,5R)-2-(4-amino-2-oxo-1-pyrimidinyl)-4-hydroxy-5
-(hydroxymethyl)-3-oxolanyl] dihydrogen 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,3R,4R,5R)-2-(4-amino-2-ox
opyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen 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,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5
-(hydroxymethyl)oxolan-3-yl] dihydrogen 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,3R,4R,5R)-2-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)
-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] dihydrogen 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,3R,4R,5R)-2-(4-amino-2-keto-pyrimidin-1-yl)-4-hydroxy
-5-methylol-tetrahydrofuran-3-yl] dihydrogen 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/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(20-21(16,17
)18)6(14)4(3-13)19-8/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7
-,8-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "YQUAKORMLHPSLZ-XVFCMESISA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -32, 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 "323.05185141"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C9H14N3O8P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "323.20"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)OP(=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=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)OP(=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 { 175, 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 "323.05185141"
}
},
count {
heavy-atom 21,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}