PC-Compounds ::= {
{
id {
id cid 445132
},
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,
o,
o,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
8,
9,
10,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
21,
21,
21
},
aid2 {
5,
9,
10,
11,
16,
17,
14,
29,
15,
30,
18,
19,
20,
22,
34,
35,
16,
19,
20,
20,
22,
33,
15,
16,
23,
17,
24,
25,
18,
26,
27,
28,
21,
22,
31,
32
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 3,
top 16,
bottom 15,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 4,
top 14,
bottom 17,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 12,
bottom 14,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 15,
bottom 18,
below 26,
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 {
{ 68909, 10, -4 },
{ 50298, 10, -4 },
{ 24608, 10, -4 },
{ 3133, 10, -3 },
{ 63031, 10, -4 },
{ 24888, 10, -4 },
{ 59529, 10, -4 },
{ 42208, 10, -4 },
{ 74787, 10, -4 },
{ 76999, 10, -4 },
{ 60819, 10, -4 },
{ 42208, 10, -4 },
{ 50868, 10, -4 },
{ 34118, 10, -4 },
{ 37208, 10, -4 },
{ 42208, 10, -4 },
{ 47208, 10, -4 },
{ 53086, 10, -4 },
{ 33548, 10, -4 },
{ 50868, 10, -4 },
{ 33548, 10, -4 },
{ 42208, 10, -4 },
{ 29734, 10, -4 },
{ 31085, 10, -4 },
{ 36684, 10, -4 },
{ 53332, 10, -4 },
{ 47514, 10, -4 },
{ 54795, 10, -4 },
{ 2, 10, 0 },
{ 33852, 10, -4 },
{ 31428, 10, -4 },
{ 27442, 10, -4 },
{ 56238, 10, -4 },
{ 80953, 10, -4 },
{ 76351, 10, -4 }
},
y {
{ -31217, 10, -4 },
{ -6571, 10, -4 },
{ -3481, 10, -4 },
{ -24172, 10, -4 },
{ -23126, 10, -4 },
{ 9307, 10, -4 },
{ 9307, 10, -4 },
{ 39307, 10, -4 },
{ -39307, 10, -4 },
{ -25339, 10, -4 },
{ -37094, 10, -4 },
{ 9307, 10, -4 },
{ 24307, 10, -4 },
{ -6571, 10, -4 },
{ -16082, 10, -4 },
{ -693, 10, -4 },
{ -16082, 10, -4 },
{ -24172, 10, -4 },
{ 14307, 10, -4 },
{ 14307, 10, -4 },
{ 24307, 10, -4 },
{ 29307, 10, -4 },
{ -10955, 10, -4 },
{ -15112, 10, -4 },
{ 2122, 10, -4 },
{ -15112, 10, -4 },
{ -2689, 10, -3 },
{ -30132, 10, -4 },
{ -7629, 10, -4 },
{ -29836, 10, -4 },
{ 30133, 10, -4 },
{ 2323, 10, -3 },
{ 27407, 10, -4 },
{ -38659, 10, -4 },
{ -19173, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
14,
15,
16,
17
},
aid2 {
3,
4,
12,
18
}
}
}
}
}
},
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 { 547, 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 "2021.05.07"
},
value ival 10
},
{
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 5
},
{
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 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 "2021.05.07"
},
value binary '00000371C0733C020000000000000000000000000001200000002C00
00000000000000000000001E00100820000814E18006010003C007100840011010800000000000
0000000108000083100A08C0000E40000F1722930000F030020000000000000000000000000000
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,3S,4R,5R)-3,4-dihydroxy-5-(2,4,6-trioxohexahydropyrim
idin-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2,4,6-trioxo-1,3-diazinan-
1-yl)-2-oxolanyl]methyl dihydrogen 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,3S,4R,5R)-3,4-dihydroxy-5
-(2,4,6-trioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl dihydrogen 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,3S,4R,5R)-3,4-dihydroxy-5-(2,4,6-trioxo-1,3-diazinan-
1-yl)oxolan-2-yl]methyl dihydrogen 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,3S,4R,5R)-3,4-bis(oxidanyl)-5-[2,4,6-tris(oxidanylide
ne)-1,3-diazinan-1-yl]oxolan-2-yl]methyl dihydrogen 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,3S,4R,5R)-3,4-dihydroxy-5-(2,4,6-triketohexahydropyri
midin-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen 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/C9H13N2O10P/c12-4-1-5(13)11(9(16)10-4)8-7(15)6(14
)3(21-8)2-20-22(17,18)19/h3,6-8,14-15H,1-2H2,(H,10,12,16)(H2,17,18,19)/t3-,6-,
7-,8-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AODYJUNLDJOADV-YXZULKJRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -41, 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 "340.03078161"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C9H13N2O10P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "340.18"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(=O)NC(=O)N(C1=O)C2C(C(C(O2)COP(=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 "C1C(=O)NC(=O)N(C1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=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 { 183, 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 "340.03078161"
}
},
count {
heavy-atom 22,
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
}
}
}