PC-Compounds ::= {
{
id {
id cid 68946914
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
n,
c,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
19,
19,
19,
20,
20,
20
},
aid2 {
10,
13,
11,
32,
13,
33,
14,
36,
15,
37,
17,
40,
18,
9,
18,
27,
10,
11,
21,
14,
22,
12,
23,
13,
24,
25,
16,
15,
26,
17,
28,
29,
30,
31,
34,
35,
19,
20,
38,
39,
41,
42,
43
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
single
}
},
stereo {
tetrahedral {
center 9,
above 8,
top 10,
bottom 11,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 14,
bottom 9,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 2,
top 12,
bottom 9,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 3,
bottom 12,
below 16,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 4,
top 10,
bottom 15,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 5,
top 14,
bottom 17,
below 28,
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
},
conformers {
{
x {
{ 5135, 10, -3 },
{ 25369, 10, -4 },
{ 3769, 10, -3 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 4769, 10, -3 },
{ 77331, 10, -4 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 48059, 10, -4 },
{ 58711, 10, -4 },
{ 3403, 10, -3 },
{ 27924, 10, -4 },
{ 31909, 10, -4 },
{ 6538, 10, -3 },
{ 48059, 10, -4 },
{ 63301, 10, -4 },
{ 4232, 10, -3 },
{ 5079, 10, -3 },
{ 53059, 10, -4 },
{ 2, 10, 0 },
{ 3149, 10, -3 },
{ 81316, 10, -4 },
{ 73346, 10, -4 },
{ 6538, 10, -3 },
{ 7404, 10, -3 },
{ 40135, 10, -4 },
{ 3615, 10, -3 },
{ 9136, 10, -3 },
{ 28469, 10, -4 },
{ 2, 10, 0 },
{ 22269, 10, -4 }
},
y {
{ -1567, 10, -3 },
{ -67, 10, -3 },
{ -2933, 10, -3 },
{ 933, 10, -3 },
{ -1567, 10, -3 },
{ -567, 10, -3 },
{ 933, 10, -3 },
{ 933, 10, -3 },
{ -67, 10, -3 },
{ -567, 10, -3 },
{ -567, 10, -3 },
{ -1567, 10, -3 },
{ -2067, 10, -3 },
{ -67, 10, -3 },
{ -567, 10, -3 },
{ -2933, 10, -3 },
{ -67, 10, -3 },
{ 1433, 10, -3 },
{ 2433, 10, -3 },
{ 2933, 10, -3 },
{ 243, 10, -3 },
{ -992, 10, -3 },
{ 53, 10, -3 },
{ -14593, 10, -4 },
{ -21496, 10, -4 },
{ 243, 10, -3 },
{ 1243, 10, -3 },
{ -877, 10, -3 },
{ -3243, 10, -3 },
{ -347, 10, -2 },
{ -2623, 10, -3 },
{ -377, 10, -3 },
{ -2933, 10, -3 },
{ 408, 10, -3 },
{ 408, 10, -3 },
{ 1243, 10, -3 },
{ -1877, 10, -3 },
{ 23253, 10, -4 },
{ 30156, 10, -4 },
{ -257, 10, -3 },
{ 347, 10, -2 },
{ 3243, 10, -3 },
{ 23961, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
9,
10,
11,
13,
14,
15
},
aid2 {
8,
22,
2,
3,
4,
5
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 34, 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 7
},
{
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 6
},
{
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 5
},
{
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 '00000371E07238000000000000000000000000000000000000002400
00000000000000000000001E0010080000083CE18006020802C006000800011010000000000000
00000081080000131002008000074000071600970001F0F0A70000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(2R,3R,4S,6R)-4,6-dihydroxy-6-methyl-2-[(1R,2R)-1,2,3-t
rihydroxypropyl]tetrahydropyran-3-yl]propanamide"
},
{
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 "N-[(2R,3R,4S,6R)-4,6-dihydroxy-6-methyl-2-[(1R,2R)-1,2,3-t
rihydroxypropyl]-3-oxanyl]propanamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(2R,3R,4S,6R)-4,6-di
hydroxy-6-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]pro
panamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(2R,3R,4S,6R)-4,6-dihydroxy-6-methyl-2-[(1R,2R)-1,2,3-t
rihydroxypropyl]oxan-3-yl]propanamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(2R,3R,4S,6R)-6-methyl-4,6-bis(oxidanyl)-2-[(1R,2R)-1,2
,3-tris(oxidanyl)propyl]oxan-3-yl]propanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(2R,3R,4S,6R)-4,6-dihydroxy-6-methyl-2-[(1R,2R)-1,2,3-t
rihydroxypropyl]tetrahydropyran-3-yl]propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C12H23NO7/c1-3-8(17)13-9-6(15)4-12(2,19)20-11(9)1
0(18)7(16)5-14/h6-7,9-11,14-16,18-19H,3-5H2,1-2H3,(H,13,17)/t6-,7+,9+,10+,11+,
12+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "GZUFCUPZEYYRSS-RDLPQPRLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -22, 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 "293.14745207"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C12H23NO7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "293.31"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC(=O)NC1C(CC(OC1C(C(CO)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 "CCC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)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 { 14, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "293.14745207"
}
},
count {
heavy-atom 20,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}