PC-Compounds ::= {
{
id {
id cid 49795465
},
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
},
element {
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,
c,
c,
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,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
16,
16,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27
},
aid2 {
12,
13,
9,
35,
10,
36,
11,
37,
14,
39,
15,
17,
22,
15,
16,
38,
10,
11,
28,
12,
29,
13,
30,
14,
31,
15,
32,
33,
34,
17,
18,
19,
20,
40,
21,
41,
21,
42,
43,
23,
24,
25,
44,
26,
45,
27,
46,
27,
47,
48
},
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,
double,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 2,
top 10,
bottom 11,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 3,
top 12,
bottom 9,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 4,
top 13,
bottom 9,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 10,
bottom 14,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 15,
bottom 11,
below 32,
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
},
conformers {
{
x {
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 75947, 10, -4 },
{ 67976, 10, -4 },
{ 3732, 10, -3 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 77331, 10, -4 },
{ 49272, 10, -4 },
{ 77331, 10, -4 },
{ 63301, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ 1095, 10, -3 },
{ 2595, 10, -3 },
{ 3595, 10, -3 },
{ 595, 10, -3 },
{ 2095, 10, -3 },
{ -905, 10, -3 },
{ -1905, 10, -3 },
{ -905, 10, -3 },
{ 2095, 10, -3 },
{ 2595, 10, -3 },
{ 1095, 10, -3 },
{ 2095, 10, -3 },
{ 595, 10, -3 },
{ 2595, 10, -3 },
{ -405, 10, -3 },
{ -1905, 10, -3 },
{ -2405, 10, -3 },
{ -2405, 10, -3 },
{ -3405, 10, -3 },
{ -3405, 10, -3 },
{ -3905, 10, -3 },
{ -2405, 10, -3 },
{ -3405, 10, -3 },
{ -1905, 10, -3 },
{ -3905, 10, -3 },
{ -2405, 10, -3 },
{ -3405, 10, -3 },
{ 2715, 10, -3 },
{ 2905, 10, -3 },
{ 475, 10, -3 },
{ 1785, 10, -3 },
{ 285, 10, -3 },
{ 307, 10, -2 },
{ 307, 10, -2 },
{ 3215, 10, -3 },
{ 3905, 10, -3 },
{ 905, 10, -3 },
{ -595, 10, -3 },
{ 2405, 10, -3 },
{ -2095, 10, -3 },
{ -3715, 10, -3 },
{ -3715, 10, -3 },
{ -4525, 10, -3 },
{ -3715, 10, -3 },
{ -1285, 10, -3 },
{ -4525, 10, -3 },
{ -2095, 10, -3 },
{ -3715, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
10,
11,
12,
13,
16,
16,
17,
18,
19,
20,
22,
22,
23,
24,
25,
26
},
aid2 {
2,
3,
4,
14,
15,
17,
18,
19,
20,
21,
21,
23,
24,
25,
26,
27,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 485, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 5
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371E07A38000000000000000000000000000000000000003460
80000000000000014000001E0010080000081CA1900230C682C006008800255250028208002122
00088801476C880F3636C4B19F877828E7F411DBE807FAFC26C000000000000010000000000000
002000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-N-(2-p
henoxyphenyl)tetrahydropyran-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-N-(2-p
henoxyphenyl)-2-oxanecarboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R,3R,4S,5R,6R)-3,4,5-
trihydroxy-6-(hydroxymethyl)-N-(2-phenoxyphenyl)oxane-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-N-(2-p
henoxyphenyl)oxane-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)-N-
(2-phenoxyphenyl)oxane-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-N-(2-phenoxyp
henyl)tetrahydropyran-2-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H21NO7/c21-10-14-15(22)16(23)17(24)18(27-14)19
(25)20-12-8-4-5-9-13(12)26-11-6-2-1-3-7-11/h1-9,14-18,21-24H,10H2,(H,20,25)/t1
4-,15+,16+,17-,18-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MHHOBXGPDFKONE-DISONHOPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 1, 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 "375.13180201"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H21NO7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "375.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C(C=C1)OC2=CC=CC=C2NC(=O)C3C(C(C(C(O3)CO)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C(C=C1)OC2=CC=CC=C2NC(=O)[C@H]3[C@@H]([C@H]([C@H]([C
@H](O3)CO)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 "2021.05.07"
},
value fval { 129, 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 "375.13180201"
}
},
count {
heavy-atom 27,
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
}
}
}