PC-Compounds ::= {
{
id {
id cid 70680238
},
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,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93
},
element {
s,
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,
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,
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,
5,
6,
6,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
32,
33,
34,
35,
35,
35,
36,
38,
38,
38,
39,
39,
39,
41,
41,
41
},
aid2 {
21,
82,
9,
54,
13,
22,
83,
37,
92,
40,
93,
37,
40,
10,
11,
42,
12,
14,
43,
13,
15,
44,
17,
45,
46,
16,
47,
48,
49,
50,
51,
52,
19,
20,
53,
23,
24,
21,
22,
26,
55,
56,
57,
58,
25,
59,
27,
60,
28,
61,
62,
63,
64,
37,
65,
31,
35,
66,
67,
68,
40,
69,
70,
33,
71,
30,
34,
38,
72,
36,
73,
74,
36,
75,
33,
34,
39,
76,
77,
78,
79,
80,
81,
84,
85,
86,
41,
87,
88,
89,
90,
91
},
order {
single,
single,
single,
single,
double,
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,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 2,
top 11,
bottom 10,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 14,
bottom 12,
below 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 9,
top 13,
bottom 15,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 13,
top 20,
bottom 19,
below 53,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 21,
top 22,
bottom 26,
below 55,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 1,
top 18,
bottom 27,
below 60,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 4,
top 28,
bottom 18,
below 61,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 30,
top 38,
bottom 34,
below 72,
parity counterclockwise,
type tetrahedral
},
planar {
left 17,
ltop 12,
lbottom 23,
right 24,
rtop 65,
rbottom 37,
parity opposite,
type planar
},
planar {
left 20,
ltop 16,
lbottom 59,
right 25,
rtop 35,
rbottom 31,
parity opposite,
type planar
},
planar {
left 28,
ltop 22,
lbottom 71,
right 33,
rtop 76,
rbottom 32,
parity opposite,
type planar
},
planar {
left 31,
ltop 25,
lbottom 75,
right 36,
rtop 81,
rbottom 30,
parity opposite,
type planar
},
planar {
left 32,
ltop 33,
lbottom 39,
right 34,
rtop 29,
rbottom 77,
parity same,
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,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 149904, 10, -4 },
{ 132583, 10, -4 },
{ 54641, 10, -4 },
{ 201865, 10, -4 },
{ 2, 10, 0 },
{ 193205, 10, -4 },
{ 3732, 10, -3 },
{ 149904, 10, -4 },
{ 158564, 10, -4 },
{ 141244, 10, -4 },
{ 167224, 10, -4 },
{ 132583, 10, -4 },
{ 158564, 10, -4 },
{ 141244, 10, -4 },
{ 123923, 10, -4 },
{ 175885, 10, -4 },
{ 3732, 10, -3 },
{ 123923, 10, -4 },
{ 115263, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 175885, 10, -4 },
{ 184545, 10, -4 },
{ 106603, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 193205, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 155273, 10, -4 },
{ 163933, 10, -4 },
{ 135874, 10, -4 },
{ 17121, 10, -3 },
{ 163239, 10, -4 },
{ 152364, 10, -4 },
{ 158564, 10, -4 },
{ 164764, 10, -4 },
{ 135044, 10, -4 },
{ 141244, 10, -4 },
{ 147444, 10, -4 },
{ 118554, 10, -4 },
{ 155273, 10, -4 },
{ 3732, 10, -3 },
{ 117723, 10, -4 },
{ 123923, 10, -4 },
{ 130123, 10, -4 },
{ 115263, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 169685, 10, -4 },
{ 175885, 10, -4 },
{ 182085, 10, -4 },
{ 184545, 10, -4 },
{ 3176, 10, -3 },
{ 23291, 10, -4 },
{ 2556, 10, -3 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 40611, 10, -4 },
{ 66592, 10, -4 },
{ 84607, 10, -4 },
{ 76636, 10, -4 },
{ 97942, 10, -4 },
{ 6001, 10, -3 },
{ 63301, 10, -4 },
{ 100403, 10, -4 },
{ 106603, 10, -4 },
{ 112803, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 65762, 10, -4 },
{ 71962, 10, -4 },
{ 78162, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 3422, 10, -3 },
{ 31951, 10, -4 },
{ 4042, 10, -3 },
{ 207235, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -2095, 10, -3 },
{ 3905, 10, -3 },
{ 3905, 10, -3 },
{ -595, 10, -3 },
{ 2905, 10, -3 },
{ -3595, 10, -3 },
{ 1405, 10, -3 },
{ -3595, 10, -3 },
{ 2905, 10, -3 },
{ 2405, 10, -3 },
{ 2405, 10, -3 },
{ 2905, 10, -3 },
{ 2905, 10, -3 },
{ 1405, 10, -3 },
{ 1405, 10, -3 },
{ 2405, 10, -3 },
{ 2405, 10, -3 },
{ -595, 10, -3 },
{ 1405, 10, -3 },
{ 2905, 10, -3 },
{ -1595, 10, -3 },
{ -95, 10, -3 },
{ 1405, 10, -3 },
{ 2905, 10, -3 },
{ 2405, 10, -3 },
{ -95, 10, -3 },
{ -2095, 10, -3 },
{ 905, 10, -3 },
{ 2405, 10, -3 },
{ 2905, 10, -3 },
{ 2905, 10, -3 },
{ 2405, 10, -3 },
{ 1405, 10, -3 },
{ 2905, 10, -3 },
{ 1405, 10, -3 },
{ 2405, 10, -3 },
{ 2405, 10, -3 },
{ 1405, 10, -3 },
{ 2905, 10, -3 },
{ -3095, 10, -3 },
{ 2405, 10, -3 },
{ 3215, 10, -3 },
{ 2095, 10, -3 },
{ 2095, 10, -3 },
{ 338, 10, -2 },
{ 338, 10, -2 },
{ 1405, 10, -3 },
{ 785, 10, -3 },
{ 1405, 10, -3 },
{ 1405, 10, -3 },
{ 785, 10, -3 },
{ 1405, 10, -3 },
{ 2095, 10, -3 },
{ 4215, 10, -3 },
{ 25, 10, -3 },
{ 1405, 10, -3 },
{ 785, 10, -3 },
{ 1405, 10, -3 },
{ 3525, 10, -3 },
{ -2215, 10, -3 },
{ -715, 10, -3 },
{ 1405, 10, -3 },
{ 785, 10, -3 },
{ 1405, 10, -3 },
{ 3525, 10, -3 },
{ 4419, 10, -4 },
{ 215, 10, -3 },
{ -6319, 10, -4 },
{ -15124, 10, -4 },
{ -22027, 10, -4 },
{ 1215, 10, -3 },
{ 2095, 10, -3 },
{ 338, 10, -2 },
{ 338, 10, -2 },
{ 3525, 10, -3 },
{ 1095, 10, -3 },
{ 3525, 10, -3 },
{ 1405, 10, -3 },
{ 785, 10, -3 },
{ 1405, 10, -3 },
{ 1785, 10, -3 },
{ -2715, 10, -3 },
{ -1215, 10, -3 },
{ 1405, 10, -3 },
{ 785, 10, -3 },
{ 1405, 10, -3 },
{ 338, 10, -2 },
{ 338, 10, -2 },
{ 29419, 10, -4 },
{ 2095, 10, -3 },
{ 18681, 10, -4 },
{ 2595, 10, -3 },
{ -4215, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
9,
10,
11,
16,
18,
21,
22,
29
},
aid2 {
2,
14,
15,
19,
26,
1,
4,
38
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 101, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 8
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 19
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07C38004000000000000000000000000000000000000000
00000000000000000000001A04000800000D14A4C0028208000002048802A0D208000000002000
0008080100004808141600010000500004A00008910388ECC4CE00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E,20S,21R,22R)-17-ethyl-
6,20-dihydroxy-3,5,7,9,11,15,21-heptamethyl-8-oxo-22-sulfanyl-tetracosa-2,10,1
2,16,18-pentaenedioic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E,20S,21R,22R)-17-ethyl-
6,20-dihydroxy-22-mercapto-3,5,7,9,11,15,21-heptamethyl-8-oxotetracosa-2,10,12
,16,18-pentaenedioic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2E,5S,6R,7S,9R,10E<
/I>,12E,15R,16Z,18E,20S,21R,22R)-17-ethyl-6,20-dihydroxy-3,5,7,9,11,15,21-heptamethyl-8-oxo-22-sulfanyltetr
acosa-2,10,12,16,18-pentaenedioic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E,20S,21R,22R)-17-ethyl-
6,20-dihydroxy-3,5,7,9,11,15,21-heptamethyl-8-oxo-22-sulfanyltetracosa-2,10,12
,16,18-pentaenedioic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E,20S,21R,22R)-17-ethyl-
3,5,7,9,11,15,21-heptamethyl-6,20-bis(oxidanyl)-8-oxidanylidene-22-sulfanyl-te
tracosa-2,10,12,16,18-pentaenedioic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E,20S,21R,22R)-17-ethyl-
6,20-dihydroxy-8-keto-22-mercapto-3,5,7,9,11,15,21-heptamethyl-tetracosa-2,10,
12,16,18-pentaenedioic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C33H52O7S/c1-9-27(13-14-28(34)25(7)29(41)19-31(37
)38)17-21(3)12-10-11-20(2)15-23(5)32(39)26(8)33(40)24(6)16-22(4)18-30(35)36/h1
0-11,13-15,17-18,21,23-26,28-29,33-34,40-41H,9,12,16,19H2,1-8H3,(H,35,36)(H,37
,38)/b11-10+,14-13+,20-15+,22-18+,27-17-/t21-,23-,24+,25-,26-,28+,29-,33-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "XWXHCUUELXBXRL-BEXQPMMLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 7, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "592.34337517"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C33H52O7S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "592.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC(=CC(C)CC=CC(=CC(C)C(=O)C(C)C(C(C)CC(=CC(=O)O)C)O)C)C=C
C(C(C)C(CC(=O)O)S)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC/C(=C/[C@H](C)C/C=C/C(=C/[C@@H](C)C(=O)[C@@H](C)[C@@H]([
C@@H](C)C/C(=C/C(=O)O)/C)O)/C)/C=C/[C@@H]([C@@H](C)[C@@H](CC(=O)O)S)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 133, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "592.34337517"
}
},
count {
heavy-atom 41,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 5,
bond-chiral-def 5,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}