PC-Compounds ::= {
{
id {
id cid 6857403
},
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
},
element {
p,
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
10,
12,
13,
15,
15,
16,
17,
17,
18,
19,
19,
19,
20,
20,
20,
21,
22,
22,
23,
23,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27
},
aid2 {
3,
9,
10,
11,
4,
12,
13,
14,
19,
20,
21,
36,
22,
37,
23,
38,
24,
39,
25,
43,
44,
45,
28,
48,
28,
29,
49,
29,
21,
22,
30,
21,
23,
31,
32,
24,
33,
24,
34,
35,
26,
40,
41,
27,
28,
42,
29,
46,
47
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 19,
above 3,
top 22,
bottom 21,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 4,
top 21,
bottom 23,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 5,
top 19,
bottom 20,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 6,
top 19,
bottom 24,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 7,
top 24,
bottom 20,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 8,
top 23,
bottom 22,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 25,
top 27,
bottom 28,
below 42,
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
},
conformers {
{
x {
{ 59081, 10, -4 },
{ 331, 10, -2 },
{ 5042, 10, -3 },
{ 331, 10, -2 },
{ 331, 10, -2 },
{ 67741, 10, -4 },
{ 5042, 10, -3 },
{ 67741, 10, -4 },
{ 67741, 10, -4 },
{ 54081, 10, -4 },
{ 64081, 10, -4 },
{ 331, 10, -2 },
{ 231, 10, -2 },
{ 431, 10, -2 },
{ 85062, 10, -4 },
{ 67741, 10, -4 },
{ 102382, 10, -4 },
{ 93722, 10, -4 },
{ 5042, 10, -3 },
{ 4176, 10, -3 },
{ 4176, 10, -3 },
{ 59081, 10, -4 },
{ 5042, 10, -3 },
{ 59081, 10, -4 },
{ 67741, 10, -4 },
{ 76401, 10, -4 },
{ 85062, 10, -4 },
{ 76401, 10, -4 },
{ 93722, 10, -4 },
{ 5579, 10, -3 },
{ 4176, 10, -3 },
{ 4176, 10, -3 },
{ 6445, 10, -3 },
{ 5579, 10, -3 },
{ 6445, 10, -3 },
{ 27731, 10, -4 },
{ 7311, 10, -3 },
{ 5579, 10, -3 },
{ 67741, 10, -4 },
{ 6562, 10, -3 },
{ 61635, 10, -4 },
{ 81771, 10, -4 },
{ 47881, 10, -4 },
{ 27731, 10, -4 },
{ 2, 10, 0 },
{ 81076, 10, -4 },
{ 89047, 10, -4 },
{ 85062, 10, -4 },
{ 107751, 10, -4 }
},
y {
{ 845, 10, -3 },
{ -3655, 10, -3 },
{ 345, 10, -3 },
{ -2655, 10, -3 },
{ -655, 10, -3 },
{ -655, 10, -3 },
{ -3655, 10, -3 },
{ -2655, 10, -3 },
{ 1345, 10, -3 },
{ 1711, 10, -3 },
{ -21, 10, -3 },
{ -4655, 10, -3 },
{ -3655, 10, -3 },
{ -3655, 10, -3 },
{ 4345, 10, -3 },
{ 4345, 10, -3 },
{ 2345, 10, -3 },
{ 3845, 10, -3 },
{ -655, 10, -3 },
{ -2155, 10, -3 },
{ -1155, 10, -3 },
{ -1155, 10, -3 },
{ -2655, 10, -3 },
{ -2155, 10, -3 },
{ 2345, 10, -3 },
{ 2845, 10, -3 },
{ 2345, 10, -3 },
{ 3845, 10, -3 },
{ 2845, 10, -3 },
{ -345, 10, -3 },
{ -2775, 10, -3 },
{ -535, 10, -3 },
{ -1465, 10, -3 },
{ -2965, 10, -3 },
{ -1845, 10, -3 },
{ -965, 10, -3 },
{ -965, 10, -3 },
{ -3965, 10, -3 },
{ -3275, 10, -3 },
{ 29276, 10, -4 },
{ 22373, 10, -4 },
{ 3155, 10, -3 },
{ 1711, 10, -3 },
{ -4965, 10, -3 },
{ -31181, 10, -4 },
{ 187, 10, -2 },
{ 187, 10, -2 },
{ 4965, 10, -3 },
{ 2655, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down
},
aid1 {
19,
20,
21,
22,
23,
24,
26
},
aid2 {
3,
4,
5,
6,
7,
8,
27
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 69, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 16
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 9
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 10
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E0703E030000000000000000000000000000000000003000
00000000000000000000001A00000820000D14A080020008000003100840009008800000000000
00000001000000011016000000004000052000010001C360040800000000000000000200001000
008000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-2-[[hydroxy-[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy
-5-phosphonooxy-cyclohexoxy]phosphoryl]oxymethyl]butanedioic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-2-[[hydroxy-[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy
-5-phosphonooxycyclohexyl]oxyphosphoryl]oxymethyl]butanedioic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-2-[[hydroxy-[(1S,2R,3S,4<
I>S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxy
phosphoryl]oxymethyl]butanedioic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-2-[[hydroxy-[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy
-5-phosphonooxycyclohexyl]oxyphosphoryl]oxymethyl]butanedioic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-2-[[oxidanyl-[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrakis(ox
idanyl)-5-phosphonooxy-cyclohexyl]oxy-phosphoryl]oxymethyl]butanedioic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-2-[[hydroxy-[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy
-5-phosphonooxy-cyclohexoxy]phosphoryl]oxymethyl]succinic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C11H20O16P2/c12-4(13)1-3(11(18)19)2-25-29(23,24)2
7-10-7(16)5(14)6(15)9(8(10)17)26-28(20,21)22/h3,5-10,14-17H,1-2H2,(H,12,13)(H,
18,19)(H,23,24)(H2,20,21,22)/t3-,5+,6+,7-,8-,9-,10+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "YKMGQFUXYYTRLF-SLJXNWFNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -63, 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 "470.02265854"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C11H20O16P2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "470.21"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C(C(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)O)O)O)C(=O)O)C(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C([C@H](COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O
)OP(=O)(O)O)O)O)O)C(=O)O)C(=O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 278, 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 "470.02265854"
}
},
count {
heavy-atom 29,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}