PC-Compounds ::= {
{
id {
id cid 70396338
},
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
},
element {
o,
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
12,
12,
13,
13,
15,
15,
16,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
23,
24,
24,
24
},
aid2 {
10,
11,
14,
23,
11,
16,
44,
14,
7,
8,
25,
26,
11,
27,
28,
14,
29,
30,
10,
12,
13,
15,
18,
19,
17,
31,
16,
32,
17,
33,
20,
34,
21,
35,
22,
36,
22,
37,
38,
24,
39,
40,
41,
42,
43
},
order {
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 106603, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 45981, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 97942, 10, -4 },
{ 115263, 10, -4 },
{ 97942, 10, -4 },
{ 115263, 10, -4 },
{ 106603, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 59316, 10, -4 },
{ 67287, 10, -4 },
{ 75947, 10, -4 },
{ 67976, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 120632, 10, -4 },
{ 92573, 10, -4 },
{ 120632, 10, -4 },
{ 92573, 10, -4 },
{ 120632, 10, -4 },
{ 92573, 10, -4 },
{ 120632, 10, -4 },
{ 106603, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 111972, 10, -4 }
},
y {
{ 155, 10, -3 },
{ 155, 10, -3 },
{ -1345, 10, -3 },
{ -2845, 10, -3 },
{ -1345, 10, -3 },
{ -345, 10, -3 },
{ 155, 10, -3 },
{ 155, 10, -3 },
{ 155, 10, -3 },
{ -345, 10, -3 },
{ -345, 10, -3 },
{ 1155, 10, -3 },
{ -345, 10, -3 },
{ -345, 10, -3 },
{ -1345, 10, -3 },
{ -1845, 10, -3 },
{ -1345, 10, -3 },
{ 1655, 10, -3 },
{ 1655, 10, -3 },
{ 2655, 10, -3 },
{ 2655, 10, -3 },
{ 3155, 10, -3 },
{ -345, 10, -3 },
{ 155, 10, -3 },
{ -8199, 10, -4 },
{ -8199, 10, -4 },
{ 6299, 10, -4 },
{ 6299, 10, -4 },
{ 6299, 10, -4 },
{ 6299, 10, -4 },
{ -35, 10, -3 },
{ -1655, 10, -3 },
{ -1655, 10, -3 },
{ 1345, 10, -3 },
{ 1345, 10, -3 },
{ 2965, 10, -3 },
{ 2965, 10, -3 },
{ 3775, 10, -3 },
{ -8199, 10, -4 },
{ -8199, 10, -4 },
{ 6919, 10, -4 },
{ 465, 10, -3 },
{ -3819, 10, -4 },
{ -3155, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
12,
12,
13,
15,
16,
18,
19,
20,
21
},
aid2 {
10,
13,
15,
18,
19,
17,
16,
17,
20,
21,
22,
22
}
}
}
}
}
},
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 { 403, 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 5
},
{
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 1
},
{
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 9
},
{
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
00000000000000014000001A00000800000C04A09802320E80000600880220D208000208002020
000888010608880C273286311A827A20A5C01508B80788E6FC0EA0000008000800004000001000
100000000000000000'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 "O1-ethyl O5-(5-hydroxy-2-phenyl-phenyl) pentanedioate"
},
{
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 "pentanedioic acid O1-ethyl ester
O5-(5-hydroxy-2-phenylphenyl) ester"
},
{
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 "1-O-ethyl 5-O-(5-hydroxy-2-phenylphenyl)
pentanedioate"
},
{
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 "1-O-ethyl 5-O-(5-hydroxy-2-phenylphenyl) pentanedioate"
},
{
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 "O1-ethyl O5-(5-oxidanyl-2-phenyl-phenyl) pentanedioate"
},
{
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 "glutaric acid O1-ethyl ester
O5-(5-hydroxy-2-phenyl-phenyl) ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H20O5/c1-2-23-18(21)9-6-10-19(22)24-17-13-15(2
0)11-12-16(17)14-7-4-3-5-8-14/h3-5,7-8,11-13,20H,2,6,9-10H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SCQRLULRANZSDN-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 34, 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 "328.13107373"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H20O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "328.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOC(=O)CCCC(=O)OC1=C(C=CC(=C1)O)C2=CC=CC=C2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOC(=O)CCCC(=O)OC1=C(C=CC(=C1)O)C2=CC=CC=C2"
},
{
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 { 728, 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 "328.13107373"
}
},
count {
heavy-atom 24,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}