PC-Compounds ::= {
{
id {
id cid 44605528
},
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
},
element {
o,
o,
o,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
17,
17,
18,
18,
18,
18,
19,
20,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32
},
aid2 {
13,
41,
14,
42,
15,
19,
16,
20,
19,
20,
33,
55,
34,
56,
11,
57,
12,
58,
21,
22,
14,
15,
35,
16,
36,
37,
38,
39,
40,
21,
23,
43,
44,
22,
24,
45,
46,
21,
22,
25,
26,
27,
28,
29,
47,
30,
48,
31,
49,
32,
50,
33,
51,
33,
52,
34,
53,
34,
54
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 1,
top 15,
bottom 14,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 13,
bottom 16,
below 36,
parity clockwise,
type tetrahedral
},
planar {
left 11,
ltop -1,
lbottom 9,
right 21,
rtop 17,
rbottom 19,
parity same,
type planar
},
planar {
left 12,
ltop -1,
lbottom 10,
right 22,
rtop 18,
rbottom 20,
parity same,
type planar
}
},
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
},
conformers {
{
x {
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 68671, 10, -4 },
{ 45981, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 82742, 10, -4 },
{ 86728, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 66592, 10, -4 },
{ 94651, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 66592, 10, -4 },
{ 94651, 10, -4 },
{ 23291, 10, -4 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 49272, 10, -4 }
},
y {
{ -1, 10, 0 },
{ 1, 10, 0 },
{ -2, 10, 0 },
{ 2, 10, 0 },
{ -2, 10, 0 },
{ 2, 10, 0 },
{ -8, 10, 0 },
{ 8, 10, 0 },
{ -35, 10, -1 },
{ 35, 10, -1 },
{ -4, 10, 0 },
{ 4, 10, 0 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ -1, 10, 0 },
{ 1, 10, 0 },
{ -4, 10, 0 },
{ 4, 10, 0 },
{ -25, 10, -1 },
{ 25, 10, -1 },
{ -35, 10, -1 },
{ 35, 10, -1 },
{ -5, 10, 0 },
{ 5, 10, 0 },
{ -55, 10, -1 },
{ -55, 10, -1 },
{ 55, 10, -1 },
{ 55, 10, -1 },
{ -65, 10, -1 },
{ -65, 10, -1 },
{ 65, 10, -1 },
{ 65, 10, -1 },
{ -7, 10, 0 },
{ 7, 10, 0 },
{ -112, 10, -2 },
{ 112, 10, -2 },
{ -4174, 10, -4 },
{ -11077, 10, -4 },
{ 4174, 10, -4 },
{ 11077, 10, -4 },
{ -69, 10, -2 },
{ 162, 10, -2 },
{ -34174, 10, -4 },
{ -41077, 10, -4 },
{ 34174, 10, -4 },
{ 41077, 10, -4 },
{ -519, 10, -2 },
{ -519, 10, -2 },
{ 519, 10, -2 },
{ 519, 10, -2 },
{ -681, 10, -2 },
{ -681, 10, -2 },
{ 681, 10, -2 },
{ 681, 10, -2 },
{ -831, 10, -2 },
{ 831, 10, -2 },
{ -381, 10, -2 },
{ 381, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
14,
23,
23,
24,
24,
25,
26,
27,
28,
29,
30,
31,
32
},
aid2 {
1,
2,
25,
26,
27,
28,
29,
30,
31,
32,
33,
33,
34,
34
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 653, 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 "2021.10.14"
},
value ival 12
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 6
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 13
},
{
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 "2021.10.14"
},
value binary '00000371E07B3C000000000000000000000000000000000000003060
00000000000000014000001E00040800000C1CA19802300E80100600A80320F208040200002020
0008880136088809363282111282700025C0110B9807C8C8A08E20000000000000004000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(2S,3R)-2,3-dihydroxy-4-[(2Z)-2-hydroxyimino-3-(4-hydroxy
phenyl)propanoyl]oxy-butyl] (2Z)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2Z)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoic acid
[(2S,3R)-2,3-dihydroxy-4-[(2Z)-2-hydroxyimino-3-(4-hydroxyphenyl)-1-oxopropox
y]butyl] ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(2S,3R)-2,3-dihydroxy-4-[(2Z)-2-hydr
oxyimino-3-(4-hydroxyphenyl)propanoyl]oxybutyl]
(2Z)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(2S,3R)-2,3-dihydroxy-4-[(2Z)-2-hydroxyimino-3-(4-hydroxy
phenyl)propanoyl]oxybutyl] (2Z)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(2S,3R)-4-[(2Z)-2-hydroxyimino-3-(4-hydroxyphenyl)propano
yl]oxy-2,3-bis(oxidanyl)butyl]
(2Z)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2Z)-2-hydroximino-3-(4-hydroxyphenyl)propionic acid
[(2S,3R)-4-[(2Z)-2-hydroximino-3-(4-hydroxyphenyl)propanoyl]oxy-2,3-dihydroxy
-butyl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H24N2O10/c25-15-5-1-13(2-6-15)9-17(23-31)21(29
)33-11-19(27)20(28)12-34-22(30)18(24-32)10-14-3-7-16(26)8-4-14/h1-8,19-20,25-2
8,31-32H,9-12H2/b23-17-,24-18-/t19-,20+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BXRQJOBHKCDAJW-KMMADPOHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 26, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "476.14309497"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H24N2O10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "476.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC(=CC=C1CC(=NO)C(=O)OCC(C(COC(=O)C(=NO)CC2=CC=C(C=C2)O
)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC(=CC=C1C/C(=N/O)/C(=O)OC[C@@H](O)[C@@H](O)COC(=O)/C(=
N\O)/CC2=CC=C(C=C2)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 "2021.10.14"
},
value fval { 199, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "476.14309497"
}
},
count {
heavy-atom 34,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}