PC-Compounds ::= {
{
id {
id cid 68846116
},
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,
c,
c,
c,
c,
c,
c,
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,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
13,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
20,
21,
21,
22,
23,
24,
24,
25,
25,
26,
26,
27,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33
},
aid2 {
12,
53,
19,
54,
20,
55,
22,
56,
23,
57,
34,
58,
10,
12,
15,
14,
17,
18,
13,
19,
21,
13,
35,
16,
24,
25,
20,
36,
16,
37,
26,
38,
39,
23,
40,
22,
41,
29,
27,
30,
42,
28,
28,
31,
43,
32,
44,
27,
45,
46,
47,
33,
48,
33,
49,
34,
50,
34,
51,
52
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 10,
ltop 7,
lbottom 35,
right 13,
rtop 36,
rbottom 9,
parity opposite,
type planar
},
planar {
left 14,
ltop 8,
lbottom 37,
right 16,
rtop 39,
rbottom 11,
parity opposite,
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 {
{ 6538, 10, -3 },
{ 7404, 10, -3 },
{ 6538, 10, -3 },
{ 34641, 10, -4 },
{ 0, 10, 0 },
{ 25981, 10, -4 },
{ 827, 10, -2 },
{ 1732, 10, -3 },
{ 9136, 10, -3 },
{ 827, 10, -2 },
{ 25981, 10, -4 },
{ 7404, 10, -3 },
{ 9136, 10, -3 },
{ 1732, 10, -3 },
{ 9136, 10, -3 },
{ 25981, 10, -4 },
{ 866, 10, -3 },
{ 25981, 10, -4 },
{ 827, 10, -2 },
{ 7404, 10, -3 },
{ 100021, 10, -4 },
{ 25981, 10, -4 },
{ 866, 10, -3 },
{ 1732, 10, -3 },
{ 34641, 10, -4 },
{ 9136, 10, -3 },
{ 827, 10, -2 },
{ 1732, 10, -3 },
{ 827, 10, -2 },
{ 100021, 10, -4 },
{ 1732, 10, -3 },
{ 34641, 10, -4 },
{ 9136, 10, -3 },
{ 25981, 10, -4 },
{ 77331, 10, -4 },
{ 9673, 10, -3 },
{ 11951, 10, -4 },
{ 9673, 10, -3 },
{ 3135, 10, -3 },
{ 3291, 10, -4 },
{ 3135, 10, -3 },
{ 10539, 10, -3 },
{ 11951, 10, -4 },
{ 4001, 10, -3 },
{ 9673, 10, -3 },
{ 827, 10, -2 },
{ 1732, 10, -3 },
{ 77331, 10, -4 },
{ 10539, 10, -3 },
{ 11951, 10, -4 },
{ 4001, 10, -3 },
{ 9136, 10, -3 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 6538, 10, -3 },
{ 34641, 10, -4 },
{ 0, 10, 0 },
{ 3135, 10, -3 }
},
y {
{ 2965, 10, -3 },
{ 5465, 10, -3 },
{ 965, 10, -3 },
{ 62, 10, -2 },
{ 62, 10, -2 },
{ 812, 10, -2 },
{ 2965, 10, -3 },
{ 262, 10, -2 },
{ 5465, 10, -3 },
{ 3965, 10, -3 },
{ 512, 10, -2 },
{ 2465, 10, -3 },
{ 4465, 10, -3 },
{ 362, 10, -2 },
{ 2465, 10, -3 },
{ 412, 10, -2 },
{ 212, 10, -2 },
{ 212, 10, -2 },
{ 5965, 10, -3 },
{ 1465, 10, -3 },
{ 5965, 10, -3 },
{ 112, 10, -2 },
{ 112, 10, -2 },
{ 562, 10, -2 },
{ 562, 10, -2 },
{ 1465, 10, -3 },
{ 965, 10, -3 },
{ 62, 10, -2 },
{ 6965, 10, -3 },
{ 6965, 10, -3 },
{ 662, 10, -2 },
{ 662, 10, -2 },
{ 7465, 10, -3 },
{ 712, 10, -2 },
{ 4275, 10, -3 },
{ 4155, 10, -3 },
{ 393, 10, -2 },
{ 2775, 10, -3 },
{ 381, 10, -2 },
{ 243, 10, -2 },
{ 243, 10, -2 },
{ 5655, 10, -3 },
{ 531, 10, -2 },
{ 531, 10, -2 },
{ 1155, 10, -3 },
{ 345, 10, -3 },
{ 0, 10, 0 },
{ 7275, 10, -3 },
{ 7275, 10, -3 },
{ 693, 10, -2 },
{ 693, 10, -2 },
{ 8085, 10, -3 },
{ 2655, 10, -3 },
{ 5775, 10, -3 },
{ 345, 10, -3 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 843, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
9,
9,
11,
11,
12,
15,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
29,
30,
31,
32
},
aid2 {
12,
15,
17,
18,
19,
21,
24,
25,
20,
26,
23,
22,
29,
27,
30,
28,
28,
31,
32,
27,
33,
33,
34,
34
}
}
}
}
}
},
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 { 51, 10, 1 }
},
{
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 6
},
{
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 6
},
{
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 4
},
{
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 '00000371E07838000000000000000000000000000000000000003060
C1800000000000015400001A00000800000C048098003006800002008002204200000200002020
0008880006888809272282111280700125C01509980780E0340E20000108000840004000021000
108000000000000000'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 "3-[(E)-2-(2-hydroxyphenyl)vinyl]benzene-1,2-diol;5-[(E)-2-
(4-hydroxyphenyl)vinyl]benzene-1,3-diol"
},
{
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 "3-[(E)-2-(2-hydroxyphenyl)ethenyl]benzene-1,2-diol;5-[(E)-
2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol"
},
{
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 "3-[(E)-2-(2-hydroxyphenyl)ethenyl]benzene-1,2-diol;
5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol"
},
{
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 "3-[(E)-2-(2-hydroxyphenyl)ethenyl]benzene-1,2-diol;5-[(E)-
2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol"
},
{
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 "3-[(E)-2-(2-hydroxyphenyl)ethenyl]benzene-1,2-diol;5-[(E)-
2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol"
},
{
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 "3-[(E)-2-(2-hydroxyphenyl)vinyl]pyrocatechol;5-[(E)-2-(4-h
ydroxyphenyl)vinyl]resorcinol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/2C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-1
4(17)8-11;15-12-6-2-1-4-10(12)8-9-11-5-3-7-13(16)14(11)17/h2*1-9,15-17H/b2-1+;
9-8+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GDLJQTZGEYLTNP-NSDQYXPYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "456.15728848"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H24O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "456.5"
},
{
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)C=CC2=C(C(=CC=C2)O)O)O.C1=CC(=CC=C1C=CC2=CC(
=CC(=C2)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)/C=C/C2=C(C(=CC=C2)O)O)O.C1=CC(=CC=C1/C=C/C2
=CC(=CC(=C2)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 { 121, 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 "456.15728848"
}
},
count {
heavy-atom 34,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}