PC-Compounds ::= {
{
id {
id cid 46944230
},
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
},
element {
s,
o,
o,
o,
o,
o,
o,
o,
n,
n,
c,
c,
c,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
18,
18,
19,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32
},
aid2 {
17,
19,
14,
15,
11,
40,
12,
41,
13,
42,
16,
43,
20,
24,
27,
17,
18,
20,
21,
45,
12,
13,
33,
14,
34,
15,
35,
16,
36,
17,
37,
38,
39,
19,
20,
44,
22,
23,
25,
46,
26,
47,
25,
26,
48,
49,
28,
29,
30,
50,
31,
51,
32,
52,
32,
53,
54
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 3,
top 12,
bottom 13,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 4,
top 14,
bottom 11,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 5,
top 15,
bottom 11,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 12,
bottom 16,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 17,
bottom 13,
below 37,
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
},
conformers {
{
x {
{ 346, 10, -2 },
{ 5135, 10, -3 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 68671, 10, -4 },
{ 63513, 10, -4 },
{ 73012, 10, -4 },
{ 5078, 10, -3 },
{ 495, 10, -2 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 4769, 10, -3 },
{ 3769, 10, -3 },
{ 53568, 10, -4 },
{ 55378, 10, -4 },
{ 65323, 10, -4 },
{ 51311, 10, -4 },
{ 67134, 10, -4 },
{ 71201, 10, -4 },
{ 57189, 10, -4 },
{ 68944, 10, -4 },
{ 74822, 10, -4 },
{ 58999, 10, -4 },
{ 70755, 10, -4 },
{ 54932, 10, -4 },
{ 6081, 10, -3 },
{ 3403, 10, -3 },
{ 48059, 10, -4 },
{ 3403, 10, -3 },
{ 5672, 10, -3 },
{ 50051, 10, -4 },
{ 63996, 10, -4 },
{ 56025, 10, -4 },
{ 25369, 10, -4 },
{ 48059, 10, -4 },
{ 2, 10, 0 },
{ 7404, 10, -3 },
{ 34046, 10, -4 },
{ 43334, 10, -4 },
{ 67845, 10, -4 },
{ 45145, 10, -4 },
{ 77367, 10, -4 },
{ 54667, 10, -4 },
{ 80988, 10, -4 },
{ 55355, 10, -4 },
{ 74399, 10, -4 },
{ 48766, 10, -4 },
{ 58288, 10, -4 }
},
y {
{ 18763, 10, -4 },
{ 3964, 10, -3 },
{ 5464, 10, -3 },
{ 6464, 10, -3 },
{ 3464, 10, -3 },
{ 4964, 10, -3 },
{ 2207, 10, -4 },
{ -40334, 10, -4 },
{ 18763, 10, -4 },
{ -7974, 10, -4 },
{ 4964, 10, -3 },
{ 5464, 10, -3 },
{ 3964, 10, -3 },
{ 4964, 10, -3 },
{ 3464, 10, -3 },
{ 5464, 10, -3 },
{ 2464, 10, -3 },
{ 9252, 10, -4 },
{ 9252, 10, -4 },
{ 1162, 10, -4 },
{ -16064, 10, -4 },
{ -15018, 10, -4 },
{ -25199, 10, -4 },
{ -32244, 10, -4 },
{ -23109, 10, -4 },
{ -33289, 10, -4 },
{ -4947, 10, -3 },
{ -5756, 10, -3 },
{ -50515, 10, -4 },
{ -66695, 10, -4 },
{ -5965, 10, -3 },
{ -6774, 10, -3 },
{ 55841, 10, -4 },
{ 5774, 10, -3 },
{ 3344, 10, -3 },
{ 4654, 10, -3 },
{ 3039, 10, -3 },
{ 5939, 10, -3 },
{ 5939, 10, -3 },
{ 60841, 10, -4 },
{ 6774, 10, -3 },
{ 3774, 10, -3 },
{ 5274, 10, -3 },
{ 4236, 10, -4 },
{ -8622, 10, -4 },
{ -9354, 10, -4 },
{ -25847, 10, -4 },
{ -2246, 10, -3 },
{ -38953, 10, -4 },
{ -56912, 10, -4 },
{ -45499, 10, -4 },
{ -71711, 10, -4 },
{ -60298, 10, -4 },
{ -73404, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
9,
9,
11,
12,
13,
14,
15,
18,
21,
21,
22,
23,
24,
24,
27,
27,
28,
29,
30,
31
},
aid2 {
17,
19,
17,
18,
3,
4,
5,
16,
37,
19,
22,
23,
25,
26,
25,
26,
28,
29,
30,
31,
32,
32
}
}
}
}
}
},
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 { 615, 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 9
},
{
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 6
},
{
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 '00000371E07B38004000000000000000000000000001600000003460
8000000000000001D000001E0410080000081CA5D602B0C792C81608AC012572540482F8A0672A
38088815B66CC80F7622E4B1BB977828E7D411FBE887F0F0260000400000000000000080000000
000000000000000000'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 "N-(4-phenoxyphenyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6
-(hydroxymethyl)tetrahydropyran-2-yl]thiazole-4-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 "N-(4-phenoxyphenyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6
-(hydroxymethyl)-2-oxanyl]-4-thiazolecarboxamide"
},
{
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 "N-(4-phenoxyphenyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiaz
ole-4-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 "N-(4-phenoxyphenyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6
-(hydroxymethyl)oxan-2-yl]-1,3-thiazole-4-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 "2-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)
oxan-2-yl]-N-(4-phenoxyphenyl)-1,3-thiazole-4-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 "N-(4-phenoxyphenyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6
-methylol-tetrahydropyran-2-yl]thiazole-4-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/C22H22N2O7S/c25-10-16-17(26)18(27)19(28)20(31-16)
22-24-15(11-32-22)21(29)23-12-6-8-14(9-7-12)30-13-4-2-1-3-5-13/h1-9,11,16-20,2
5-28H,10H2,(H,23,29)/t16-,17+,18+,19-,20-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FFGHCIKCPMQNEQ-LCWAXJCOSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 11, 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 "458.11477222"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H22N2O7S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "458.5"
},
{
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=C(C=C2)NC(=O)C3=CSC(=N3)C4C(C(C(C(O4)C
O)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=C(C=C2)NC(=O)C3=CSC(=N3)[C@H]4[C@@H]([
C@H]([C@H]([C@H](O4)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 { 17, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "458.11477222"
}
},
count {
heavy-atom 32,
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
}
}
}