PC-Compounds ::= {
{
id {
id cid 231714
},
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
},
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,
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,
7,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
22,
22,
23,
24,
25,
25,
26,
26,
28,
28,
28,
29,
30,
30,
30,
31,
32,
32,
32
},
aid2 {
8,
24,
20,
29,
24,
27,
31,
29,
31,
8,
9,
10,
13,
11,
12,
11,
14,
12,
16,
15,
17,
18,
19,
21,
33,
20,
34,
22,
35,
23,
36,
25,
37,
26,
38,
21,
39,
23,
40,
41,
28,
27,
42,
27,
43,
44,
45,
46,
30,
47,
48,
49,
32,
50,
51,
52
},
order {
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 9,
bottom 10,
below 13,
parity any,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 7,
bottom 11,
below 12,
parity any,
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
},
conformers {
{
x {
{ 3673, 10, -3 },
{ 66004, 10, -4 },
{ 2, 10, 0 },
{ 79157, 10, -4 },
{ 82752, 10, -4 },
{ 66909, 10, -4 },
{ 50872, 10, -4 },
{ 43801, 10, -4 },
{ 57944, 10, -4 },
{ 43772, 10, -4 },
{ 50872, 10, -4 },
{ 36642, 10, -4 },
{ 57944, 10, -4 },
{ 68045, 10, -4 },
{ 53413, 10, -4 },
{ 41211, 10, -4 },
{ 26457, 10, -4 },
{ 67603, 10, -4 },
{ 55355, 10, -4 },
{ 63453, 10, -4 },
{ 70819, 10, -4 },
{ 31087, 10, -4 },
{ 23661, 10, -4 },
{ 27071, 10, -4 },
{ 74674, 10, -4 },
{ 62426, 10, -4 },
{ 72086, 10, -4 },
{ 24483, 10, -4 },
{ 75653, 10, -4 },
{ 78204, 10, -4 },
{ 76568, 10, -4 },
{ 8364, 10, -3 },
{ 72378, 10, -4 },
{ 48978, 10, -4 },
{ 45645, 10, -4 },
{ 22124, 10, -4 },
{ 69208, 10, -4 },
{ 49367, 10, -4 },
{ 76814, 10, -4 },
{ 29505, 10, -4 },
{ 17666, 10, -4 },
{ 80663, 10, -4 },
{ 60822, 10, -4 },
{ 30472, 10, -4 },
{ 22878, 10, -4 },
{ 18494, 10, -4 },
{ 84199, 10, -4 },
{ 79786, 10, -4 },
{ 7221, 10, -3 },
{ 79256, 10, -4 },
{ 88024, 10, -4 },
{ 88024, 10, -4 }
},
y {
{ 12159, 10, -4 },
{ 34703, 10, -4 },
{ 7676, 10, -4 },
{ -30268, 10, -4 },
{ 30285, 10, -4 },
{ -42515, 10, -4 },
{ -1983, 10, -4 },
{ 5088, 10, -4 },
{ 5088, 10, -4 },
{ -9142, 10, -4 },
{ 12159, 10, -4 },
{ -2012, 10, -4 },
{ -9054, 10, -4 },
{ 7628, 10, -4 },
{ 22261, 10, -4 },
{ -19328, 10, -4 },
{ -4574, 10, -4 },
{ -6466, 10, -4 },
{ -18714, 10, -4 },
{ 25034, 10, -4 },
{ 17669, 10, -4 },
{ -22124, 10, -4 },
{ -14697, 10, -4 },
{ 14748, 10, -4 },
{ -13537, 10, -4 },
{ -25785, 10, -4 },
{ -23196, 10, -4 },
{ 24406, 10, -4 },
{ 37329, 10, -4 },
{ 46998, 10, -4 },
{ -39927, 10, -4 },
{ -46998, 10, -4 },
{ 3194, 10, -4 },
{ 26594, 10, -4 },
{ -23661, 10, -4 },
{ -14, 10, -3 },
{ -477, 10, -4 },
{ -20318, 10, -4 },
{ 1925, 10, -3 },
{ -28119, 10, -4 },
{ -16279, 10, -4 },
{ -11932, 10, -4 },
{ -31773, 10, -4 },
{ 26011, 10, -4 },
{ 30395, 10, -4 },
{ 22802, 10, -4 },
{ 45416, 10, -4 },
{ 52993, 10, -4 },
{ 48579, 10, -4 },
{ -51382, 10, -4 },
{ -51382, 10, -4 },
{ -42614, 10, -4 }
},
style {
annotation {
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
9,
9,
10,
10,
11,
12,
13,
13,
14,
15,
16,
17,
18,
19,
20,
22,
25,
26
},
aid2 {
13,
1,
11,
14,
12,
16,
15,
17,
18,
19,
21,
20,
22,
23,
25,
26,
21,
23,
27,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 785, 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 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 0
},
{
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 7
},
{
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 '00000371E078380000000000000000000000000060C0000000003060
C1800000183000015000001A00000000000E44809800320E80000400880220D208000208002020
000888000608880C262284311A823A20A4C01108A807C0C0F00FA000010000100000C000060000
300000000000000000'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 "[4-(5,8-diacetoxy-1-tetracyclo[6.6.0.02,7.09,14]tetradeca-
2(7),3,5,9,11,13-hexaenyl)phenyl] acetate"
},
{
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 "acetic acid
[4-(5,8-diacetyloxy-1-tetracyclo[6.6.0.02,7.09,14]tetradeca-2(7),3,5,9,11,13-
hexaenyl)phenyl] 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 "[4-(5,8-diacetyloxy-1-tetracyclo[6.6.0.02,7.09,14]tetradeca-2(7),3,5,9,11,13-hexaenyl)phenyl] acetate"
},
{
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 "[4-(5,8-diacetyloxy-1-tetracyclo[6.6.0.02,7.09,14]tetradec
a-2(7),3,5,9,11,13-hexaenyl)phenyl] acetate"
},
{
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 "[4-(5,8-diacetyloxy-1-tetracyclo[6.6.0.02,7.09,14]tetradec
a-2(7),3,5,9,11,13-hexaenyl)phenyl] ethanoate"
},
{
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 "acetic acid
[4-(5,8-diacetoxy-1-tetracyclo[6.6.0.02,7.09,14]tetradeca-2(7),3,5,9,11,13-he
xaenyl)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/C26H20O6/c1-15(27)30-19-10-8-18(9-11-19)25-21-6-4
-5-7-23(21)26(25,32-17(3)29)24-14-20(31-16(2)28)12-13-22(24)25/h4-14H,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VYVDPFREHHCGMM-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 { 27, 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 "428.12598835"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H20O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "428.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)OC1=CC=C(C=C1)C23C4=C(C2(C5=CC=CC=C35)OC(=O)C)C=C(C=
C4)OC(=O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)OC1=CC=C(C=C1)C23C4=C(C2(C5=CC=CC=C35)OC(=O)C)C=C(C=
C4)OC(=O)C"
},
{
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 { 789, 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 "428.12598835"
}
},
count {
heavy-atom 32,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}