PC-Compounds ::= {
{
id {
id cid 54445
},
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
},
element {
o,
o,
o,
o,
n,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13
},
aid2 {
7,
25,
8,
26,
11,
27,
13,
28,
6,
9,
10,
7,
8,
14,
11,
15,
12,
16,
12,
17,
18,
13,
19,
20,
13,
21,
22,
23,
24
},
order {
single,
single,
single,
single,
single,
single,
single,
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 6,
above 5,
top 7,
bottom 8,
below 14,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 1,
top 11,
bottom 6,
below 15,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 2,
top 12,
bottom 6,
below 16,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 3,
top 7,
bottom 13,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 4,
top 10,
bottom 11,
below 24,
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
},
conformers {
{
x {
{ 4269, 10, -3 },
{ 63919, 10, -4 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 60812, 10, -4 },
{ 60812, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 66648, 10, -4 },
{ 3403, 10, -3 },
{ 5225, 10, -3 },
{ 48059, 10, -4 },
{ 56438, 10, -4 },
{ 58302, 10, -4 },
{ 66186, 10, -4 },
{ 38705, 10, -4 },
{ 46675, 10, -4 },
{ 3403, 10, -3 },
{ 71257, 10, -4 },
{ 71257, 10, -4 },
{ 3403, 10, -3 },
{ 3732, 10, -3 },
{ 69986, 10, -4 },
{ 2, 10, 0 },
{ 25369, 10, -4 }
},
y {
{ 1655, 10, -3 },
{ 14102, 10, -4 },
{ 655, 10, -3 },
{ -1345, 10, -3 },
{ -845, 10, -3 },
{ 155, 10, -3 },
{ 655, 10, -3 },
{ 4597, 10, -4 },
{ -11497, 10, -4 },
{ -1345, 10, -3 },
{ 155, 10, -3 },
{ -345, 10, -3 },
{ -845, 10, -3 },
{ 10002, 10, -4 },
{ 965, 10, -3 },
{ 8991, 10, -4 },
{ -17166, 10, -4 },
{ -1459, 10, -3 },
{ -182, 10, -2 },
{ -182, 10, -2 },
{ 775, 10, -3 },
{ -7597, 10, -4 },
{ 697, 10, -4 },
{ -1465, 10, -3 },
{ 1965, 10, -3 },
{ 15381, 10, -4 },
{ 345, 10, -3 },
{ -1965, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
6,
7,
8,
11,
13
},
aid2 {
14,
1,
2,
3,
4
}
}
}
}
}
},
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 { 201, 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 5
},
{
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 4
},
{
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 0
},
{
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 '00000371C07238000000000000000000000000000001600000002C00
00000000000058000000001E0000080000083CE180060000030002000000000000000000000000
00000000080000031002008000044000070000910001F0F0A60000000000000000000000000000
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 "(1S,6S,7R,8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6
,7,8-tetrol"
},
{
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 "(1S,6S,7R,8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6
,7,8-tetrol"
},
{
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 "(1S,6S,7R,8R,8aR
)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7,8-tetrol"
},
{
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 "(1S,6S,7R,8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6
,7,8-tetrol"
},
{
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 "(1S,6S,7R,8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6
,7,8-tetrol"
},
{
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 "(1S,6S,7R,8R,8aR)-indolizidine-1,6,7,8-tetrol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,
10-13H,1-3H2/t4-,5-,6+,7+,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 "JDVVGAQPNNXQDW-TVNFTVLESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -22, 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 "189.10010796"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C8H15NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "189.21"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CN2CC(C(C(C2C1O)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 "C1CN2C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)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 { 842, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "189.10010796"
}
},
count {
heavy-atom 13,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}