PC-Compounds ::= {
{
id {
id cid 6442003
},
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,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72
},
element {
s,
s,
o,
o,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
4,
5,
6,
11,
11,
11,
11,
12,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
22,
23,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
37,
37,
38
},
aid2 {
5,
7,
8,
25,
6,
9,
10,
26,
21,
22,
67,
68,
13,
17,
21,
25,
14,
18,
22,
26,
15,
27,
28,
16,
29,
30,
19,
23,
39,
20,
24,
40,
19,
41,
42,
20,
43,
44,
45,
46,
47,
48,
23,
24,
31,
32,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
33,
65,
34,
66,
35,
37,
36,
38,
36,
69,
70,
38,
71,
72
},
order {
single,
double,
double,
single,
single,
double,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 13,
top 17,
bottom 21,
below 25,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 14,
top 18,
bottom 22,
below 26,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 13,
top 19,
bottom 23,
below 39,
parity any,
type tetrahedral
},
tetrahedral {
center 16,
above 14,
top 20,
bottom 24,
below 40,
parity any,
type tetrahedral
},
planar {
left 23,
ltop 15,
lbottom 21,
right 31,
rtop 65,
rbottom 33,
parity opposite,
type planar
},
planar {
left 24,
ltop 16,
lbottom 22,
right 32,
rtop 66,
rbottom 34,
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,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72
},
conformers {
{
x {
{ 37147, 10, -4 },
{ 122264, 10, -4 },
{ 56137, 10, -4 },
{ 103275, 10, -4 },
{ 27489, 10, -4 },
{ 131923, 10, -4 },
{ 39735, 10, -4 },
{ 46806, 10, -4 },
{ 119676, 10, -4 },
{ 112605, 10, -4 },
{ 37147, 10, -4 },
{ 122264, 10, -4 },
{ 32369, 10, -4 },
{ 127042, 10, -4 },
{ 39735, 10, -4 },
{ 119676, 10, -4 },
{ 2342, 10, -3 },
{ 135991, 10, -4 },
{ 2, 10, 0 },
{ 139411, 10, -4 },
{ 51137, 10, -4 },
{ 108275, 10, -4 },
{ 53725, 10, -4 },
{ 105686, 10, -4 },
{ 34559, 10, -4 },
{ 124852, 10, -4 },
{ 33415, 10, -4 },
{ 23234, 10, -4 },
{ 125997, 10, -4 },
{ 136177, 10, -4 },
{ 62385, 10, -4 },
{ 97026, 10, -4 },
{ 71045, 10, -4 },
{ 88366, 10, -4 },
{ 79706, 10, -4 },
{ 88366, 10, -4 },
{ 71045, 10, -4 },
{ 79706, 10, -4 },
{ 39595, 10, -4 },
{ 119816, 10, -4 },
{ 17636, 10, -4 },
{ 25765, 10, -4 },
{ 141775, 10, -4 },
{ 133646, 10, -4 },
{ 18057, 10, -4 },
{ 14142, 10, -4 },
{ 141354, 10, -4 },
{ 145269, 10, -4 },
{ 2948, 10, -3 },
{ 40759, 10, -4 },
{ 129931, 10, -4 },
{ 118652, 10, -4 },
{ 39581, 10, -4 },
{ 34063, 10, -4 },
{ 27248, 10, -4 },
{ 25756, 10, -4 },
{ 1757, 10, -3 },
{ 20712, 10, -4 },
{ 119831, 10, -4 },
{ 125349, 10, -4 },
{ 132163, 10, -4 },
{ 133656, 10, -4 },
{ 141841, 10, -4 },
{ 138699, 10, -4 },
{ 62385, 10, -4 },
{ 97026, 10, -4 },
{ 25883, 10, -4 },
{ 133528, 10, -4 },
{ 79706, 10, -4 },
{ 93735, 10, -4 },
{ 65676, 10, -4 },
{ 79706, 10, -4 }
},
y {
{ -1889, 10, -3 },
{ 1889, 10, -3 },
{ -1332, 10, -3 },
{ 1332, 10, -3 },
{ -21478, 10, -4 },
{ 21478, 10, -4 },
{ -28549, 10, -4 },
{ -16301, 10, -4 },
{ 28549, 10, -4 },
{ 16302, 10, -4 },
{ 429, 10, -4 },
{ -429, 10, -4 },
{ 19914, 10, -4 },
{ -19914, 10, -4 },
{ 10088, 10, -4 },
{ -10088, 10, -4 },
{ -5491, 10, -4 },
{ 5491, 10, -4 },
{ 3906, 10, -4 },
{ -3906, 10, -4 },
{ -4659, 10, -4 },
{ 4659, 10, -4 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ -923, 10, -3 },
{ 923, 10, -3 },
{ 2986, 10, -3 },
{ 23982, 10, -4 },
{ -2986, 10, -3 },
{ -23982, 10, -4 },
{ 1, 10, 0 },
{ -1, 10, 0 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ -1, 10, 0 },
{ 389, 10, -3 },
{ -389, 10, -3 },
{ -7724, 10, -4 },
{ -11231, 10, -4 },
{ 7724, 10, -4 },
{ 11231, 10, -4 },
{ 9793, 10, -4 },
{ 1874, 10, -4 },
{ -9793, 10, -4 },
{ -1874, 10, -4 },
{ -5674, 10, -4 },
{ -923, 10, -3 },
{ 5674, 10, -4 },
{ 923, 10, -3 },
{ 29212, 10, -4 },
{ 36026, 10, -4 },
{ 30508, 10, -4 },
{ 29646, 10, -4 },
{ 26504, 10, -4 },
{ 18318, 10, -4 },
{ -29212, 10, -4 },
{ -36026, 10, -4 },
{ -30508, 10, -4 },
{ -29646, 10, -4 },
{ -26504, 10, -4 },
{ -18318, 10, -4 },
{ 162, 10, -2 },
{ -162, 10, -2 },
{ -27466, 10, -4 },
{ 27466, 10, -4 },
{ 162, 10, -2 },
{ 81, 10, -2 },
{ -81, 10, -2 },
{ -162, 10, -2 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
12,
15,
16,
33,
33,
34,
34,
35,
37
},
aid2 {
25,
26,
19,
20,
35,
37,
36,
38,
36,
38
}
}
}
}
}
},
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 { 123, 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 "2021.10.14"
},
value ival 8
},
{
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 2
},
{
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 6
},
{
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 '00000371F0783C00600000000000000000000000000183060C003060
C0000000000000010000001A04000800000F0484D800B200800000828802A05200704200002000
000888010000C80820328011108020002080000889870888C08FC0000000000000008000000000
000001000008000000'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 "[(3Z)-3-[[4-[(Z)-[7,7-dimethyl-3-oxo-4-(sulfomethyl)norbor
nan-2-ylidene]methyl]phenyl]methylene]-7,7-dimethyl-2-oxo-norbornan-1-yl]metha
nesulfonic acid"
},
{
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 "[(3Z)-3-[[4-[(Z)-[7,7-dimethyl-3-oxo-4-(sulfomethyl)-2-bic
yclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyc
lo[2.2.1]heptanyl]methanesulfonic acid"
},
{
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 "[(3Z)-3-[[4-[(Z)-[7,7-dimethyl-3-oxo-4-(sulf
omethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl
-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid"
},
{
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 "[(3Z)-3-[[4-[(Z)-[7,7-dimethyl-3-oxo-4-(sulfomethyl)-2-bic
yclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyc
lo[2.2.1]heptanyl]methanesulfonic acid"
},
{
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 "[(3Z)-3-[[4-[(Z)-[7,7-dimethyl-3-oxidanylidene-4-(sulfomet
hyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-o
xidanylidene-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid"
},
{
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 "[(3Z)-2-keto-3-[4-[(Z)-[3-keto-7,7-dimethyl-4-(sulfomethyl
)norbornan-2-ylidene]methyl]benzylidene]-7,7-dimethyl-norbornan-1-yl]methanesu
lfonic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C28H34O8S2/c1-25(2)21-9-11-27(25,15-37(31,32)33)2
3(29)19(21)13-17-5-7-18(8-6-17)14-20-22-10-12-28(24(20)30,26(22,3)4)16-38(34,3
5)36/h5-8,13-14,21-22H,9-12,15-16H2,1-4H3,(H,31,32,33)(H,34,35,36)/b19-13-,20-
14-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HEAHZSUCFKFERC-AXPXABNXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 31, 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 "562.16951039"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C28H34O8S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "562.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1(C2CCC1(C(=O)C2=CC3=CC=C(C=C3)C=C4C5CCC(C4=O)(C5(C)C)CS
(=O)(=O)O)CS(=O)(=O)O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1(C2(C(=O)/C(=C\C3=CC=C(C=C3)/C=C/4\C(=O)C5(C(C4CC5)(C)C
)CS(=O)(=O)O)/C1CC2)CS(=O)(=O)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 "2021.10.14"
},
value fval { 16, 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 "562.16951039"
}
},
count {
heavy-atom 38,
atom-chiral 4,
atom-chiral-def 0,
atom-chiral-undef 4,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}