PC-Compounds ::= {
{
id {
id cid 70180156
},
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,
50,
51,
52
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
c,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25
},
aid2 {
16,
17,
13,
34,
15,
35,
17,
36,
18,
37,
19,
20,
48,
22,
49,
23,
50,
24,
51,
25,
52,
14,
19,
33,
14,
15,
26,
17,
27,
16,
28,
18,
29,
30,
31,
32,
21,
22,
23,
38,
39,
40,
41,
24,
42,
25,
43,
44,
45,
46,
47
},
order {
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 2,
top 15,
bottom 14,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 12,
top 17,
bottom 13,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 3,
top 13,
bottom 16,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 1,
top 15,
bottom 18,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 1,
top 14,
bottom 4,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 8,
top 20,
bottom 24,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 9,
top 25,
bottom 20,
below 43,
parity counterclockwise,
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,
50,
51,
52
},
conformers {
{
x {
{ 23426, 10, -4 },
{ 23426, 10, -4 },
{ 6106, 10, -4 },
{ 40747, 10, -4 },
{ 6106, 10, -4 },
{ 49407, 10, -4 },
{ 31718, 10, -4 },
{ 40379, 10, -4 },
{ 23058, 10, -4 },
{ 57699, 10, -4 },
{ 5738, 10, -4 },
{ 40747, 10, -4 },
{ 23426, 10, -4 },
{ 32087, 10, -4 },
{ 14766, 10, -4 },
{ 14766, 10, -4 },
{ 32087, 10, -4 },
{ 6106, 10, -4 },
{ 49407, 10, -4 },
{ 31718, 10, -4 },
{ 58067, 10, -4 },
{ 40379, 10, -4 },
{ 23058, 10, -4 },
{ 49039, 10, -4 },
{ 14398, 10, -4 },
{ 28796, 10, -4 },
{ 32087, 10, -4 },
{ 9397, 10, -4 },
{ 14766, 10, -4 },
{ 37456, 10, -4 },
{ 0, 10, 0 },
{ 3985, 10, -4 },
{ 40747, 10, -4 },
{ 18057, 10, -4 },
{ 736, 10, -4 },
{ 40747, 10, -4 },
{ 736, 10, -4 },
{ 37088, 10, -4 },
{ 54967, 10, -4 },
{ 63437, 10, -4 },
{ 61167, 10, -4 },
{ 45748, 10, -4 },
{ 28427, 10, -4 },
{ 45054, 10, -4 },
{ 53024, 10, -4 },
{ 10413, 10, -4 },
{ 18383, 10, -4 },
{ 26349, 10, -4 },
{ 45748, 10, -4 },
{ 17689, 10, -4 },
{ 63068, 10, -4 },
{ 368, 10, -4 }
},
y {
{ 843, 10, -2 },
{ 543, 10, -2 },
{ 643, 10, -2 },
{ 843, 10, -2 },
{ 943, 10, -2 },
{ 793, 10, -2 },
{ 31, 10, -2 },
{ 281, 10, -2 },
{ 281, 10, -2 },
{ 181, 10, -2 },
{ 181, 10, -2 },
{ 643, 10, -2 },
{ 643, 10, -2 },
{ 693, 10, -2 },
{ 693, 10, -2 },
{ 793, 10, -2 },
{ 793, 10, -2 },
{ 843, 10, -2 },
{ 693, 10, -2 },
{ 131, 10, -2 },
{ 643, 10, -2 },
{ 181, 10, -2 },
{ 181, 10, -2 },
{ 131, 10, -2 },
{ 131, 10, -2 },
{ 612, 10, -2 },
{ 631, 10, -2 },
{ 724, 10, -2 },
{ 855, 10, -2 },
{ 762, 10, -2 },
{ 85377, 10, -4 },
{ 78474, 10, -4 },
{ 581, 10, -2 },
{ 512, 10, -2 },
{ 674, 10, -2 },
{ 905, 10, -2 },
{ 974, 10, -2 },
{ 1, 10, 0 },
{ 58931, 10, -4 },
{ 612, 10, -2 },
{ 69669, 10, -4 },
{ 212, 10, -2 },
{ 212, 10, -2 },
{ 8351, 10, -4 },
{ 8351, 10, -4 },
{ 8351, 10, -4 },
{ 8351, 10, -4 },
{ 0, 10, 0 },
{ 312, 10, -2 },
{ 312, 10, -2 },
{ 15, 10, -1 },
{ 15, 10, -1 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down
},
aid1 {
13,
14,
15,
16,
17,
22,
23
},
aid2 {
2,
12,
3,
18,
4,
8,
9
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 311, 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 11
},
{
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 10
},
{
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 6
},
{
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 '00000371E0723C000000000000000000000000000000000000002400
00000000000000000000001E0010080000083CF18007020802C006000800011010000000000000
00000080080000131002008000074000071600970001F070070000000000000000000000000000
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,4S)-pentane-1,2,3,4,5-pentol;N-[(2S,3R,4R,5S,6R)-2,4,5
-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide"
},
{
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,4S)-pentane-1,2,3,4,5-pentol;N-[(2S,3R,4R,5S,6R)-2,4,5
-trihydroxy-6-(hydroxymethyl)-3-oxanyl]acetamide"
},
{
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,4S)-pentane-1,2,3,4,5-pentol;N-[(
2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxy
methyl)oxan-3-yl]acetamide"
},
{
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,4S)-pentane-1,2,3,4,5-pentol;N-[(2S,3R,4R,5S,6R)-2,4,5
-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide"
},
{
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 "N-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)
oxan-3-yl]ethanamide;(2R,4S)-pentane-1,2,3,4,5-pentol"
},
{
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,4S)-pentane-1,2,3,4,5-pentol;N-[(2S,3R,4R,5S,6R)-2,4,5
-trihydroxy-6-methylol-tetrahydropyran-3-yl]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C8H15NO6.C5H12O5/c1-3(11)9-5-7(13)6(12)4(2-10)15-
8(5)14;6-1-3(8)5(10)4(9)2-7/h4-8,10,12-14H,2H2,1H3,(H,9,11);3-10H,1-2H2/t4-,5-
,6-,7-,8+;3-,4+,5?/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NIXDRVAIGAXYCL-QSDKEYNBSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "373.15841068"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C13H27NO11"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "373.35"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)NC1C(C(C(OC1O)CO)O)O.C(C(C(C(CO)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 "CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O.C([C@H](
C([C@H](CO)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 { 22, 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 "373.15841068"
}
},
count {
heavy-atom 25,
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 2,
tautomers -1
}
}
}