PC-Compounds ::= {
{
id {
id cid 70254481
},
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
},
element {
o,
o,
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
13,
13,
14,
14,
14,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18
},
aid2 {
11,
12,
12,
14,
10,
29,
13,
34,
15,
9,
15,
24,
8,
27,
28,
9,
10,
19,
12,
20,
11,
21,
13,
22,
23,
25,
26,
16,
30,
31,
17,
18,
32,
33,
35,
36,
37,
38,
39,
40
},
order {
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 8,
above 7,
top 9,
bottom 10,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 6,
top 8,
bottom 12,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 3,
top 8,
bottom 11,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 10,
bottom 13,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 9,
bottom 2,
below 23,
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
},
conformers {
{
x {
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 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 },
{ 68671, 10, -4 },
{ 3732, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 19264, 10, -4 },
{ 23249, 10, -4 },
{ 3732, 10, -3 },
{ 48059, 10, -4 },
{ 2, 10, 0 },
{ 5789, 10, -3 },
{ 53905, 10, -4 },
{ 70791, 10, -4 },
{ 74776, 10, -4 },
{ 2, 10, 0 },
{ 74231, 10, -4 },
{ 827, 10, -2 },
{ 80431, 10, -4 },
{ 74871, 10, -4 },
{ 68671, 10, -4 },
{ 62471, 10, -4 }
},
y {
{ 405, 10, -3 },
{ 405, 10, -3 },
{ -1595, 10, -3 },
{ 1405, 10, -3 },
{ -95, 10, -3 },
{ -1595, 10, -3 },
{ -2595, 10, -3 },
{ -1595, 10, -3 },
{ -1095, 10, -3 },
{ -1095, 10, -3 },
{ -95, 10, -3 },
{ -95, 10, -3 },
{ 405, 10, -3 },
{ 1405, 10, -3 },
{ -1095, 10, -3 },
{ 1905, 10, -3 },
{ -1595, 10, -3 },
{ 2905, 10, -3 },
{ -1905, 10, -3 },
{ -1715, 10, -3 },
{ -1715, 10, -3 },
{ 525, 10, -3 },
{ 525, 10, -3 },
{ -2215, 10, -3 },
{ 5127, 10, -4 },
{ -1776, 10, -4 },
{ -2905, 10, -3 },
{ -2905, 10, -3 },
{ -1285, 10, -3 },
{ 19876, 10, -4 },
{ 12973, 10, -4 },
{ 13224, 10, -4 },
{ 20127, 10, -4 },
{ 1715, 10, -3 },
{ -21319, 10, -4 },
{ -1905, 10, -3 },
{ -10581, 10, -4 },
{ 2905, 10, -3 },
{ 3525, 10, -3 },
{ 2905, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down
},
aid1 {
8,
9,
10,
11,
12
},
aid2 {
7,
6,
3,
13,
2
}
}
}
}
}
},
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 { 276, 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 5
},
{
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 '00000371E07338000000000000000000000000000000000000002400
00000000000000000000001E0010080000083CF18007020802C006000800011010000000000000
00000080080000135002008000374000071600970001F0700F0000000000000000000000000000
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,3S,4S,5S,6R)-4-amino-5-hydroxy-6-(hydroxymethyl)-2-
propoxy-tetrahydropyran-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-[(2S,3S,4S,5S,6R)-4-amino-5-hydroxy-6-(hydroxymethyl)-2-
propoxy-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,3S,4S,5S,6R)-4-amino-5-hydroxy-6-(hydroxymethyl)-2-propoxyoxan-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,3S,4S,5S,6R)-4-amino-5-hydroxy-6-(hydroxymethyl)-2-
propoxyoxan-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,3S,4S,5S,6R)-4-azanyl-6-(hydroxymethyl)-5-oxidanyl-
2-propoxy-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,3S,4S,5S,6R)-4-amino-5-hydroxy-6-methylol-2-propoxy
-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/C11H22N2O5/c1-3-4-17-11-9(13-6(2)15)8(12)10(16)7(
5-14)18-11/h7-11,14,16H,3-5,12H2,1-2H3,(H,13,15)/t7-,8+,9+,10-,11+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "XZROYPFQKMEFIT-KJPMQGKISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -14, 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 "262.15287181"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C11H22N2O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "262.30"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCOC1C(C(C(C(O1)CO)O)N)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 "CCCO[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)CO)O)N)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 { 114, 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 "262.15287181"
}
},
count {
heavy-atom 18,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}