PC-Compounds ::= {
{
id {
id cid 71299578
},
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
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
26
},
aid2 {
13,
17,
16,
21,
17,
22,
14,
42,
18,
43,
19,
44,
20,
45,
21,
46,
23,
47,
24,
48,
25,
15,
25,
39,
14,
16,
27,
15,
28,
21,
29,
23,
30,
18,
31,
19,
32,
20,
33,
22,
34,
35,
24,
36,
37,
38,
40,
41,
26,
49,
50,
51
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
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,
single
}
},
stereo {
tetrahedral {
center 13,
above 1,
top 16,
bottom 14,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 4,
top 15,
bottom 13,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 12,
top 14,
bottom 21,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 13,
bottom 23,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 1,
top 3,
bottom 18,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 5,
top 19,
bottom 17,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 6,
top 18,
bottom 20,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 7,
top 19,
bottom 22,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 2,
top 8,
bottom 15,
below 35,
parity any,
type tetrahedral
},
tetrahedral {
center 22,
above 3,
top 24,
bottom 20,
below 36,
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
},
conformers {
{
x {
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 7404, 10, -3 },
{ 827, 10, -2 },
{ 77331, 10, -4 },
{ 54641, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 4269, 10, -3 },
{ 7404, 10, -3 },
{ 4269, 10, -3 },
{ 47365, 10, -4 },
{ 55335, 10, -4 },
{ 9136, 10, -3 },
{ 38015, 10, -4 },
{ 30044, 10, -4 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 45981, 10, -4 },
{ 3403, 10, -3 },
{ 63301, 10, -4 },
{ 4269, 10, -3 },
{ 2, 10, 0 },
{ 97751, 10, -4 },
{ 100021, 10, -4 },
{ 91551, 10, -4 }
},
y {
{ -595, 10, -3 },
{ 1905, 10, -3 },
{ -595, 10, -3 },
{ 405, 10, -3 },
{ -2595, 10, -3 },
{ -3595, 10, -3 },
{ -2595, 10, -3 },
{ 3405, 10, -3 },
{ 905, 10, -3 },
{ -1095, 10, -3 },
{ 3905, 10, -3 },
{ 2405, 10, -3 },
{ 405, 10, -3 },
{ 905, 10, -3 },
{ 1905, 10, -3 },
{ 905, 10, -3 },
{ -1095, 10, -3 },
{ -2095, 10, -3 },
{ -2595, 10, -3 },
{ -2095, 10, -3 },
{ 2405, 10, -3 },
{ -1095, 10, -3 },
{ 405, 10, -3 },
{ -595, 10, -3 },
{ 3405, 10, -3 },
{ 3905, 10, -3 },
{ 95, 10, -3 },
{ 1215, 10, -3 },
{ 2525, 10, -3 },
{ 1215, 10, -3 },
{ -475, 10, -3 },
{ -2715, 10, -3 },
{ -2905, 10, -3 },
{ -2715, 10, -3 },
{ 2715, 10, -3 },
{ -475, 10, -3 },
{ -699, 10, -4 },
{ -699, 10, -4 },
{ 2095, 10, -3 },
{ -1201, 10, -4 },
{ -1201, 10, -4 },
{ -215, 10, -3 },
{ -3215, 10, -3 },
{ -3905, 10, -3 },
{ -3215, 10, -3 },
{ 3715, 10, -3 },
{ 1525, 10, -3 },
{ -785, 10, -3 },
{ 33681, 10, -4 },
{ 4215, 10, -3 },
{ 44419, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wavy,
wedge-down
},
aid1 {
13,
14,
15,
16,
17,
18,
19,
20,
21,
22
},
aid2 {
1,
4,
12,
23,
1,
5,
6,
7,
8,
24
}
}
}
}
}
},
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 { 48, 10, 1 }
},
{
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 11
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 8
},
{
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 5
},
{
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 '00000371E0723C000000000000000000000000000000000000002448
00000000000000000000001E0010080000083CF18007020802C006000800011010000000000000
00000080080000131002008000274000071600970001F0700F0000000000000000000000000000
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 "N-[(3S,4S,5R,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S
,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahyd
ropyran-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 "2021.10.14"
},
value sval "N-[(3S,4S,5R,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[[(2R,3
S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-3-oxanyl]acetamide"
},
{
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 "N-[(3S,4S,5R,6R)-2,4-di
hydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide"
},
{
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 "N-[(3S,4S,5R,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S
,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide"
},
{
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 "N-[(3S,4S,5R,6R)-6-(hydroxymethyl)-5-[(2R,3S,4R,5S,6S)-6-(
hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2,4-bis(oxidanyl)oxan-3-yl]et
hanamide"
},
{
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 "N-[(3S,4S,5R,6R)-2,4-dihydroxy-6-methylol-5-[(2R,3S,4R,5S,
6S)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]
acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23
)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5
-,6+,7-,8+,9-,10+,11-,12-,13?,14+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "KFEUJDWYNGMDBV-CKTWSTEBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -47, 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 "383.14276061"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C14H25NO11"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "383.35"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)O)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 "CC(=O)N[C@H]1[C@@H]([C@H]([C@H](OC1O)CO)O[C@@H]2[C@H]([C@@
H]([C@@H]([C@@H](O2)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 "2021.10.14"
},
value fval { 198, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "383.14276061"
}
},
count {
heavy-atom 26,
atom-chiral 10,
atom-chiral-def 9,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}