PC-Compounds ::= {
{
id {
id cid 70247869
},
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,
n,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
23,
24,
25,
25,
25
},
aid2 {
15,
16,
15,
17,
13,
36,
14,
37,
18,
43,
20,
47,
22,
48,
21,
24,
12,
21,
32,
19,
24,
42,
13,
15,
26,
14,
27,
16,
28,
29,
18,
30,
19,
20,
31,
33,
34,
22,
35,
38,
39,
23,
40,
41,
44,
45,
46,
25,
49,
50,
51
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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
}
},
stereo {
tetrahedral {
center 12,
above 10,
top 15,
bottom 13,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 3,
top 12,
bottom 14,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 4,
top 13,
bottom 16,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 12,
bottom 2,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 1,
top 18,
bottom 14,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 20,
bottom 19,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 11,
top 17,
bottom 22,
below 35,
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,
50,
51
},
conformers {
{
x {
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 5135, 10, -3 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 5672, 10, -3 },
{ 48059, 10, -4 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 6538, 10, -3 },
{ 6001, 10, -3 },
{ 19264, 10, -4 },
{ 23249, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 45244, 10, -4 },
{ 4923, 10, -3 },
{ 73346, 10, -4 },
{ 81316, 10, -4 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 74231, 10, -4 },
{ 827, 10, -2 },
{ 80431, 10, -4 },
{ 45981, 10, -4 },
{ 9136, 10, -3 },
{ 83531, 10, -4 },
{ 77331, 10, -4 },
{ 71131, 10, -4 }
},
y {
{ -345, 10, -3 },
{ -345, 10, -3 },
{ -3345, 10, -3 },
{ -2345, 10, -3 },
{ 655, 10, -3 },
{ 2155, 10, -3 },
{ 1155, 10, -3 },
{ -845, 10, -3 },
{ 2155, 10, -3 },
{ -2345, 10, -3 },
{ 2155, 10, -3 },
{ -1845, 10, -3 },
{ -2345, 10, -3 },
{ -1845, 10, -3 },
{ -845, 10, -3 },
{ -845, 10, -3 },
{ 655, 10, -3 },
{ -345, 10, -3 },
{ 1155, 10, -3 },
{ 1155, 10, -3 },
{ -1845, 10, -3 },
{ 655, 10, -3 },
{ -2345, 10, -3 },
{ 2655, 10, -3 },
{ 3655, 10, -3 },
{ -1535, 10, -3 },
{ -2655, 10, -3 },
{ -2465, 10, -3 },
{ -225, 10, -3 },
{ -225, 10, -3 },
{ 345, 10, -3 },
{ -2965, 10, -3 },
{ -2373, 10, -4 },
{ -9276, 10, -4 },
{ 1465, 10, -3 },
{ -3655, 10, -3 },
{ -2035, 10, -3 },
{ 12627, 10, -4 },
{ 5724, 10, -4 },
{ 1801, 10, -4 },
{ 1801, 10, -4 },
{ 2465, 10, -3 },
{ 965, 10, -3 },
{ -28819, 10, -4 },
{ -2655, 10, -3 },
{ -18081, 10, -4 },
{ 2465, 10, -3 },
{ 845, 10, -3 },
{ 3655, 10, -3 },
{ 4275, 10, -3 },
{ 3655, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down
},
aid1 {
12,
13,
14,
15,
16,
17,
19
},
aid2 {
10,
3,
4,
2,
18,
2,
11
}
}
}
}
}
},
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 { 45, 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 9
},
{
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 7
},
{
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 8
},
{
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 '00000371E0733C000000000000000000000000000000000000002400
00000000000000000000001E0010080000083CF18007020802C006000800011010000000000000
00000080080000131002008000274000071600970001F0700F0000000000000000000000000000
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-[(2S,3R,4S,5S,6S)-2-[(1R,2R)-2-acetamido-3-hydroxy-1-(hy
droxymethyl)propoxy]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]aceta
mide"
},
{
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-[(2S,3R,4S,5S,6S)-2-[(2R,3R)-3-acetamido-1,4-dihydroxybu
tan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)-3-oxanyl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(2S,3R,4S,5S,6S)-2-[(2R,3R)-3-acetamido-1,4-dihydroxybutan-2-yl]oxy-4,5-dihyd
roxy-6-(hydroxymethyl)oxan-3-yl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(2S,3R,4S,5S,6S)-2-[(2R,3R)-3-acetamido-1,4-dihydroxybu
tan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(2S,3R,4S,5S,6S)-2-[(2R,3R)-3-acetamido-1,4-bis(oxidany
l)butan-2-yl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(2S,3R,4S,5S,6S)-2-[(1R,2R)-2-acetamido-3-hydroxy-1-met
hylol-propoxy]-4,5-dihydroxy-6-methylol-tetrahydropyran-3-yl]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C14H26N2O9/c1-6(20)15-8(3-17)9(4-18)24-14-11(16-7
(2)21)13(23)12(22)10(5-19)25-14/h8-14,17-19,22-23H,3-5H2,1-2H3,(H,15,20)(H,16,
21)/t8-,9+,10+,11-,12-,13+,14+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "VGIHUOFYJBOPSW-DHGFIAHBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "366.16383041"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C14H26N2O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "366.36"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(=O)NC1C(C(C(OC1OC(CO)C(CO)NC(=O)C)CO)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(=O)N[C@@H]1[C@@H]([C@@H]([C@@H](O[C@@H]1O[C@@H](CO)[C@@
H](CO)NC(=O)C)CO)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 { 178, 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 "366.16383041"
}
},
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 1,
tautomers -1
}
}
}