PC-Compounds ::= {
{
id {
id cid 10070992
},
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
},
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,
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,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
15,
15,
16,
17,
17,
18,
19,
19,
20,
20,
21,
22,
22,
23,
24,
24,
25,
25,
26,
27,
27,
28,
28,
29,
30,
31,
32
},
aid2 {
26,
28,
14,
54,
21,
55,
31,
56,
6,
8,
33,
34,
7,
19,
10,
20,
13,
35,
36,
11,
12,
37,
38,
14,
17,
16,
18,
15,
39,
40,
24,
25,
16,
22,
27,
41,
18,
42,
43,
21,
44,
23,
45,
23,
26,
46,
47,
29,
48,
30,
49,
31,
32,
50,
29,
30,
51,
52,
32,
53
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
double,
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,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56
},
conformers {
{
x {
{ 59382, 10, -4 },
{ 77503, 10, -4 },
{ 4415, 10, -3 },
{ 61122, 10, -4 },
{ 25884, 10, -4 },
{ 3549, 10, -3 },
{ 4415, 10, -3 },
{ 20497, 10, -4 },
{ 99114, 10, -4 },
{ 57976, 10, -4 },
{ 93958, 10, -4 },
{ 99362, 10, -4 },
{ 2, 10, 0 },
{ 7019, 10, -3 },
{ 94672, 10, -4 },
{ 82189, 10, -4 },
{ 72022, 10, -4 },
{ 84535, 10, -4 },
{ 3549, 10, -3 },
{ 52811, 10, -4 },
{ 4415, 10, -3 },
{ 85626, 10, -4 },
{ 52811, 10, -4 },
{ 24456, 10, -4 },
{ 28854, 10, -4 },
{ 73353, 10, -4 },
{ 85398, 10, -4 },
{ 45456, 10, -4 },
{ 33309, 10, -4 },
{ 37343, 10, -4 },
{ 71031, 10, -4 },
{ 7588, 10, -3 },
{ 19684, 10, -4 },
{ 31112, 10, -4 },
{ 14717, 10, -4 },
{ 26557, 10, -4 },
{ 103532, 10, -4 },
{ 93032, 10, -4 },
{ 105017, 10, -4 },
{ 93242, 10, -4 },
{ 79184, 10, -4 },
{ 73919, 10, -4 },
{ 88366, 10, -4 },
{ 30121, 10, -4 },
{ 5818, 10, -3 },
{ 89625, 10, -4 },
{ 5818, 10, -3 },
{ 19007, 10, -4 },
{ 33627, 10, -4 },
{ 85608, 10, -4 },
{ 29228, 10, -4 },
{ 42251, 10, -4 },
{ 71881, 10, -4 },
{ 76107, 10, -4 },
{ 4952, 10, -3 },
{ 58771, 10, -4 }
},
y {
{ 43574, 10, -4 },
{ -37533, 10, -4 },
{ -3557, 10, -4 },
{ 30048, 10, -4 },
{ -18138, 10, -4 },
{ -28557, 10, -4 },
{ -33557, 10, -4 },
{ -5031, 10, -4 },
{ -4342, 10, -4 },
{ -36667, 10, -4 },
{ -17542, 10, -4 },
{ 9827, 10, -4 },
{ 9132, 10, -4 },
{ -30712, 10, -4 },
{ 232, 10, -2 },
{ -24334, 10, -4 },
{ -34779, 10, -4 },
{ -28127, 10, -4 },
{ -18557, 10, -4 },
{ -28557, 10, -4 },
{ -13557, 10, -4 },
{ 34109, 10, -4 },
{ -18557, 10, -4 },
{ 22585, 10, -4 },
{ 1944, 10, -3 },
{ 41195, 10, -4 },
{ 19265, 10, -4 },
{ 4095, 10, -3 },
{ 33651, 10, -4 },
{ 3005, 10, -3 },
{ 31393, 10, -4 },
{ 22564, 10, -4 },
{ -18043, 10, -4 },
{ -14806, 10, -4 },
{ -2787, 10, -4 },
{ -3723, 10, -4 },
{ -8692, 10, -4 },
{ -3141, 10, -4 },
{ 7283, 10, -4 },
{ 884, 10, -3 },
{ -18911, 10, -4 },
{ -40681, 10, -4 },
{ -33002, 10, -4 },
{ -15457, 10, -4 },
{ -31657, 10, -4 },
{ 38847, 10, -4 },
{ -15457, 10, -4 },
{ 25543, 10, -4 },
{ 15483, 10, -4 },
{ 13069, 10, -4 },
{ 38318, 10, -4 },
{ 26262, 10, -4 },
{ 17826, 10, -4 },
{ -43574, 10, -4 },
{ -457, 10, -4 },
{ 24311, 10, -4 }
},
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 {
6,
6,
7,
10,
10,
11,
11,
13,
13,
14,
15,
15,
17,
19,
20,
21,
22,
24,
25,
26,
27,
28,
28,
31
},
aid2 {
7,
19,
20,
14,
17,
16,
18,
24,
25,
16,
22,
27,
18,
21,
23,
23,
26,
29,
30,
31,
32,
29,
30,
32
}
}
}
}
}
},
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 { 588, 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 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 3
},
{
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 0
},
{
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 '00000371E07838000000000000000000000000000000000000003060
C1800000000000015400001A00000800000C048098003006800006008002204200000208002020
000888000688880D262286311A827823A4C0110BB80780C0F00EE000010000184000C000020000
308000000000000000'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 "14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),
2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-5,16,24-triol"
},
{
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 "14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),
2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-5,16,24-triol"
},
{
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 "14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-
dodecaene-5,16,24-triol"
},
{
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 "14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),
2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-5,16,24-triol"
},
{
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 "14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),
2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-5,16,24-triol"
},
{
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 "14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),
2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-5,16,24-triol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C28H24O4/c29-22-9-13-24-21(17-22)8-3-18-4-10-23(1
1-5-18)32-28-16-20(7-14-26(28)30)2-1-19-6-12-25(24)27(31)15-19/h4-7,9-17,29-31
H,1-3,8H2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JMKSVONWZFVEAI-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 65, 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 "424.16745924"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C28H24O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "424.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CC2=C(C=CC(=C2)O)C3=C(C=C(CCC4=CC(=C(C=C4)O)OC5=CC=C1C=C
5)C=C3)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CC2=C(C=CC(=C2)O)C3=C(C=C(CCC4=CC(=C(C=C4)O)OC5=CC=C1C=C
5)C=C3)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 { 699, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "424.16745924"
}
},
count {
heavy-atom 32,
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
}
}
}