PC-Compounds ::= {
{
id {
id cid 70239306
},
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
},
element {
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
5,
5,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
17,
18,
18,
19,
19,
20,
20,
22,
22,
23,
23,
24,
24,
24,
25
},
aid2 {
6,
16,
16,
21,
43,
21,
6,
7,
9,
26,
11,
27,
8,
10,
12,
13,
14,
28,
15,
29,
18,
30,
19,
20,
17,
31,
16,
32,
17,
21,
33,
24,
34,
22,
35,
23,
36,
25,
37,
25,
38,
39,
40,
41,
42
},
order {
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 7,
bottom 9,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 1,
top 11,
bottom 5,
below 27,
parity counterclockwise,
type tetrahedral
},
planar {
left 11,
ltop 6,
lbottom 30,
right 18,
rtop 34,
rbottom 24,
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
},
conformers {
{
x {
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 89282, 10, -4 },
{ 2, 10, 0 },
{ 62002, 10, -4 },
{ 68671, 10, -4 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 71962, 10, -4 },
{ 40611, 10, -4 },
{ 40611, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 86182, 10, -4 },
{ 94651, 10, -4 },
{ 92382, 10, -4 },
{ 14631, 10, -4 },
{ 77331, 10, -4 }
},
y {
{ 2155, 10, -3 },
{ 3655, 10, -3 },
{ -3345, 10, -3 },
{ -1845, 10, -3 },
{ 655, 10, -3 },
{ 1155, 10, -3 },
{ -345, 10, -3 },
{ -845, 10, -3 },
{ 1155, 10, -3 },
{ -845, 10, -3 },
{ 655, 10, -3 },
{ -345, 10, -3 },
{ -1845, 10, -3 },
{ 2155, 10, -3 },
{ -1845, 10, -3 },
{ 2655, 10, -3 },
{ -2345, 10, -3 },
{ 1155, 10, -3 },
{ -845, 10, -3 },
{ 655, 10, -3 },
{ -2345, 10, -3 },
{ -345, 10, -3 },
{ 1155, 10, -3 },
{ 655, 10, -3 },
{ 655, 10, -3 },
{ 23, 10, -2 },
{ 1465, 10, -3 },
{ 845, 10, -3 },
{ -535, 10, -3 },
{ 35, 10, -3 },
{ -2155, 10, -3 },
{ 2465, 10, -3 },
{ -2965, 10, -3 },
{ 1775, 10, -3 },
{ -1465, 10, -3 },
{ 965, 10, -3 },
{ -655, 10, -3 },
{ 1775, 10, -3 },
{ 1181, 10, -4 },
{ 345, 10, -3 },
{ 11919, 10, -4 },
{ 965, 10, -3 },
{ -3655, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
6,
7,
7,
8,
10,
12,
12,
13,
15,
19,
20,
22,
23
},
aid2 {
26,
11,
8,
10,
13,
15,
19,
20,
17,
17,
22,
23,
25,
25
}
}
}
}
}
},
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 { 544, 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 4
},
{
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 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
80000000000000014000001A00000800000D14A09802320880000600880220D208000200002400
000888010008C808263280351082710024C00108B98788C8F08EC0000200001000008000040000
200000000000000000'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-[(2S,3R)-6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl
]-4-phenyl-benzoic acid"
},
{
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-[(2S,3R)-6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl
]-4-phenylbenzoic acid"
},
{
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-[(2S,3R)-6-oxo-2-[(E)-prop-1-enyl]-
2,3-dihydropyran-3-yl]-4-phenylbenzoic acid"
},
{
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-[(2S,3R)-6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl
]-4-phenylbenzoic acid"
},
{
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-[(2S,3R)-6-oxidanylidene-2-[(E)-prop-1-enyl]-2,3-dihydro
pyran-3-yl]-4-phenyl-benzoic acid"
},
{
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-[(2S,3R)-6-keto-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-y
l]-4-phenyl-benzoic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H18O4/c1-2-6-19-17(11-12-20(22)25-19)18-13-15(
21(23)24)9-10-16(18)14-7-4-3-5-8-14/h2-13,17,19H,1H3,(H,23,24)/b6-2+/t17-,19+/
m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IDHMGJQYAUKYTK-BMCBWADJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 42, 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 "334.12050905"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H18O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "334.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC=CC1C(C=CC(=O)O1)C2=C(C=CC(=C2)C(=O)O)C3=CC=CC=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C/C=C/[C@H]1[C@H](C=CC(=O)O1)C2=C(C=CC(=C2)C(=O)O)C3=CC=CC
=C3"
},
{
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 { 636, 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 "334.12050905"
}
},
count {
heavy-atom 25,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}