PC-Compounds ::= {
{
id {
id cid 70171738
},
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,
56,
57,
58,
59,
60
},
element {
o,
o,
o,
o,
o,
o,
n,
c,
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,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25
},
aid2 {
11,
12,
12,
14,
9,
36,
10,
39,
13,
50,
19,
8,
19,
33,
9,
12,
26,
10,
27,
11,
28,
13,
29,
30,
31,
32,
15,
34,
35,
16,
37,
38,
17,
40,
41,
18,
42,
43,
20,
44,
45,
23,
21,
46,
47,
22,
48,
49,
24,
51,
52,
53,
54,
55,
25,
56,
57,
58,
59,
60
},
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,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 7,
top 12,
bottom 9,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 3,
top 10,
bottom 8,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 4,
top 9,
bottom 11,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 10,
bottom 13,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 2,
bottom 8,
below 30,
parity any,
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,
56,
57,
58,
59,
60
},
conformers {
{
x {
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 77331, 10, -4 },
{ 94651, 10, -4 },
{ 103312, 10, -4 },
{ 5672, 10, -3 },
{ 48059, 10, -4 },
{ 2866, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 19264, 10, -4 },
{ 23249, 10, -4 },
{ 6001, 10, -3 },
{ 5789, 10, -3 },
{ 53905, 10, -4 },
{ 3732, 10, -3 },
{ 70791, 10, -4 },
{ 74776, 10, -4 },
{ 2, 10, 0 },
{ 6655, 10, -3 },
{ 62565, 10, -4 },
{ 79451, 10, -4 },
{ 83437, 10, -4 },
{ 7521, 10, -3 },
{ 71225, 10, -4 },
{ 88112, 10, -4 },
{ 92097, 10, -4 },
{ 83871, 10, -4 },
{ 79885, 10, -4 },
{ 2, 10, 0 },
{ 96772, 10, -4 },
{ 100757, 10, -4 },
{ 74231, 10, -4 },
{ 827, 10, -2 },
{ 80431, 10, -4 },
{ 92531, 10, -4 },
{ 88546, 10, -4 },
{ 106412, 10, -4 },
{ 108681, 10, -4 },
{ 100212, 10, -4 }
},
y {
{ -2095, 10, -3 },
{ -2095, 10, -3 },
{ -5095, 10, -3 },
{ -4095, 10, -3 },
{ -1095, 10, -3 },
{ -2595, 10, -3 },
{ -4095, 10, -3 },
{ -3595, 10, -3 },
{ -4095, 10, -3 },
{ -3595, 10, -3 },
{ -2595, 10, -3 },
{ -2595, 10, -3 },
{ -2095, 10, -3 },
{ -1095, 10, -3 },
{ -595, 10, -3 },
{ 405, 10, -3 },
{ 905, 10, -3 },
{ 1905, 10, -3 },
{ -3595, 10, -3 },
{ 2405, 10, -3 },
{ 3405, 10, -3 },
{ 3905, 10, -3 },
{ -4095, 10, -3 },
{ 4905, 10, -3 },
{ 5405, 10, -3 },
{ -3285, 10, -3 },
{ -4405, 10, -3 },
{ -3285, 10, -3 },
{ -1975, 10, -3 },
{ -1975, 10, -3 },
{ -19873, 10, -4 },
{ -26776, 10, -4 },
{ -4715, 10, -3 },
{ -5124, 10, -4 },
{ -12027, 10, -4 },
{ -5405, 10, -3 },
{ -11776, 10, -4 },
{ -4873, 10, -4 },
{ -3785, 10, -3 },
{ 9876, 10, -4 },
{ 2973, 10, -4 },
{ 3224, 10, -4 },
{ 10127, 10, -4 },
{ 24876, 10, -4 },
{ 17973, 10, -4 },
{ 18224, 10, -4 },
{ 25127, 10, -4 },
{ 39876, 10, -4 },
{ 32973, 10, -4 },
{ -785, 10, -3 },
{ 33224, 10, -4 },
{ 40127, 10, -4 },
{ -46319, 10, -4 },
{ -4405, 10, -3 },
{ -35581, 10, -4 },
{ 54876, 10, -4 },
{ 47973, 10, -4 },
{ 48681, 10, -4 },
{ 5715, 10, -3 },
{ 59419, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wavy
},
aid1 {
8,
9,
10,
11,
12
},
aid2 {
7,
3,
4,
13,
2
}
}
}
}
}
},
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 { 368, 10, 0 }
},
{
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 6
},
{
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 4
},
{
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 12
},
{
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 '00000371F07A38000000000000000000000000000000000000002400
00000000000000000000001E0010080000083CF18007020802C006000800011010000000000000
00000080080000131002008000274000071600970001F0F0AF0000000000000000000000000000
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-[(3R,4R,5S,6R)-2-decoxy-4,5-dihydroxy-6-(hydroxymethyl)t
etrahydropyran-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-[(3R,4R,5S,6R)-2-decoxy-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-[(3R,4R,5S,6R)-2-deco
xy-4,5-dihydroxy-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-[(3R,4R,5S,6R)-2-decoxy-4,5-dihydroxy-6-(hydroxymethyl)o
xan-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-[(3R,4R,5S,6R)-2-decoxy-6-(hydroxymethyl)-4,5-bis(oxidan
yl)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-[(3R,4R,5S,6R)-2-decoxy-4,5-dihydroxy-6-methylol-tetrahy
dropyran-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/C18H35NO6/c1-3-4-5-6-7-8-9-10-11-24-18-15(19-13(2
)21)17(23)16(22)14(12-20)25-18/h14-18,20,22-23H,3-12H2,1-2H3,(H,19,21)/t14-,15
-,16-,17-,18?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "SVEBILVFMHQNKO-XNIMBYMISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 24, 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 "361.24643784"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C18H35NO6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "361.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCCCCOC1C(C(C(C(O1)CO)O)O)NC(=O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCCCCOC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C"
},
{
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 { 108, 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 "361.24643784"
}
},
count {
heavy-atom 25,
atom-chiral 5,
atom-chiral-def 4,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}