PC-Compounds ::= {
{
id {
id cid 71559618
},
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,
53,
54,
55
},
element {
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,
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,
6,
7,
7,
8,
8,
9,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
25,
25,
25,
26,
26,
26,
27,
28
},
aid2 {
12,
16,
17,
20,
17,
22,
13,
45,
14,
46,
16,
25,
18,
47,
19,
48,
21,
49,
24,
15,
24,
41,
13,
20,
29,
14,
30,
15,
31,
16,
32,
33,
18,
34,
19,
35,
21,
36,
37,
38,
22,
39,
23,
40,
42,
43,
44,
26,
27,
50,
51,
52,
53,
54,
28,
55
},
order {
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,
single,
single,
single,
single,
triple,
single
}
},
stereo {
tetrahedral {
center 12,
above 1,
top 13,
bottom 20,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 4,
top 14,
bottom 12,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 5,
top 13,
bottom 15,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 11,
top 16,
bottom 14,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 1,
top 6,
bottom 15,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 18,
bottom 3,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 7,
top 19,
bottom 17,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 8,
top 18,
bottom 21,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 9,
top 19,
bottom 22,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 3,
top 23,
bottom 21,
below 40,
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,
53,
54,
55
},
conformers {
{
x {
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 77331, 10, -4 },
{ 94651, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 94651, 10, -4 },
{ 68671, 10, -4 },
{ 103312, 10, -4 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 63301, 10, -4 },
{ 827, 10, -2 },
{ 9136, 10, -3 },
{ 85991, 10, -4 },
{ 71962, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 5789, 10, -3 },
{ 53905, 10, -4 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 100021, 10, -4 },
{ 28469, 10, -4 },
{ 2, 10, 0 },
{ 22269, 10, -4 },
{ 827, 10, -2 },
{ 94651, 10, -4 },
{ 6538, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 62565, 10, -4 },
{ 6655, 10, -3 },
{ 106412, 10, -4 },
{ 108681, 10, -4 },
{ 100212, 10, -4 },
{ 68671, 10, -4 }
},
y {
{ 595, 10, -3 },
{ -1905, 10, -3 },
{ -1905, 10, -3 },
{ -1905, 10, -3 },
{ -905, 10, -3 },
{ 2095, 10, -3 },
{ -3905, 10, -3 },
{ -4905, 10, -3 },
{ -3905, 10, -3 },
{ 2595, 10, -3 },
{ 1095, 10, -3 },
{ -405, 10, -3 },
{ -905, 10, -3 },
{ -405, 10, -3 },
{ 595, 10, -3 },
{ 1095, 10, -3 },
{ -2405, 10, -3 },
{ -3405, 10, -3 },
{ -3905, 10, -3 },
{ -905, 10, -3 },
{ -3405, 10, -3 },
{ -2405, 10, -3 },
{ -1905, 10, -3 },
{ 2095, 10, -3 },
{ 2595, 10, -3 },
{ 2595, 10, -3 },
{ 3595, 10, -3 },
{ 4595, 10, -3 },
{ -95, 10, -3 },
{ -1215, 10, -3 },
{ -95, 10, -3 },
{ 1215, 10, -3 },
{ 1405, 10, -3 },
{ -1785, 10, -3 },
{ -4025, 10, -3 },
{ -4215, 10, -3 },
{ -3224, 10, -4 },
{ -10127, 10, -4 },
{ -4025, 10, -3 },
{ -1785, 10, -3 },
{ 785, 10, -3 },
{ -13681, 10, -4 },
{ -1595, 10, -3 },
{ -24419, 10, -4 },
{ -2215, 10, -3 },
{ -1525, 10, -3 },
{ -3595, 10, -3 },
{ -5215, 10, -3 },
{ -3595, 10, -3 },
{ 27027, 10, -4 },
{ 20124, 10, -4 },
{ 20581, 10, -4 },
{ 2905, 10, -3 },
{ 31319, 10, -4 },
{ 5215, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down
},
aid1 {
12,
13,
14,
15,
16,
17,
18,
19,
21,
22
},
aid2 {
20,
4,
5,
11,
6,
2,
7,
8,
9,
23
}
}
}
}
}
},
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 { 58, 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 10
},
{
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 6
},
{
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 '00000371E07A3C000000000000000000000000000000000000002448
00000000000000000000001E0010080000083CF18007020802C006004818011010000000000000
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-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-prop-2-ynoxy-6-[[(2R,3
S,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydr
opyran-3-yl]acetamide"
},
{
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,4R,5S,6R)-4,5-dihydroxy-2-prop-2-ynoxy-6-[[(2R,3
S,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxymethyl]-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-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-prop-2-ynoxy-6-[[(2R,3S,4R,5S,
6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]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-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-prop-2-ynoxy-6-[[(2R,3
S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]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-[(2R,3R,4R,5S,6R)-6-[[(2R,3S,4R,5S,6S)-6-methyl-3,4,5-tr
is(oxidanyl)oxan-2-yl]oxymethyl]-4,5-bis(oxidanyl)-2-prop-2-ynoxy-oxan-3-yl]et
hanamide"
},
{
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,4R,5S,6R)-4,5-dihydroxy-2-propargyloxy-6-[[(2R,3
S,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydr
opyran-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/C17H27NO10/c1-4-5-25-16-10(18-8(3)19)13(22)12(21)
9(28-16)6-26-17-15(24)14(23)11(20)7(2)27-17/h1,7,9-17,20-24H,5-6H2,2-3H3,(H,18
,19)/t7-,9+,10+,11+,12+,13+,14+,15-,16+,17+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "YUOUBVOYPMAINN-HRCMCXNWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -36, 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 "405.16349606"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C17H27NO10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "405.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC#C)NC(=O)C)O)O)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H](
[C@H]([C@@H](O2)OCC#C)NC(=O)C)O)O)O)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 { 167, 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 "405.16349606"
}
},
count {
heavy-atom 28,
atom-chiral 10,
atom-chiral-def 10,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}