PC-Compounds ::= {
{
id {
id cid 71223776
},
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
},
element {
s,
p,
p,
p,
o,
o,
o,
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
6,
7,
8,
8,
9,
10,
11,
11,
12,
12,
12,
12,
13,
13,
13,
13,
14,
14,
15,
15,
15,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
27,
27,
28,
28,
29,
29,
29,
30,
30,
31,
31,
32,
32,
32,
33,
33,
34,
35,
36,
37,
37,
37
},
aid2 {
35,
36,
5,
62,
63,
6,
65,
66,
10,
76,
77,
14,
17,
16,
26,
70,
26,
30,
34,
36,
16,
17,
19,
20,
14,
16,
21,
38,
15,
39,
18,
22,
40,
24,
41,
23,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
25,
56,
57,
26,
58,
59,
27,
60,
61,
28,
64,
29,
67,
30,
68,
69,
31,
71,
32,
33,
72,
73,
74,
34,
75,
35,
78,
37,
79,
80,
81
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
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,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 14,
top 21,
bottom 16,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 5,
top 15,
bottom 13,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 14,
top 22,
bottom 18,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 6,
top 24,
bottom 12,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 10,
top 29,
bottom 31,
below 71,
parity clockwise,
type tetrahedral
},
planar {
left 27,
ltop 25,
lbottom 64,
right 28,
rtop 29,
rbottom 67,
parity same,
type planar
},
planar {
left 31,
ltop 30,
lbottom 32,
right 33,
rtop 75,
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,
73,
74,
75,
76,
77,
78,
79,
80,
81
},
conformers {
{
x {
{ 135596, 10, -4 },
{ 79996, 10, -4 },
{ 25896, 10, -4 },
{ 84463, 10, -4 },
{ 72564, 10, -4 },
{ 33328, 10, -4 },
{ 67212, 10, -4 },
{ 56507, 10, -4 },
{ 6186, 10, -3 },
{ 93974, 10, -4 },
{ 130596, 10, -4 },
{ 5027, 10, -3 },
{ 55622, 10, -4 },
{ 63054, 10, -4 },
{ 60975, 10, -4 },
{ 57702, 10, -4 },
{ 42839, 10, -4 },
{ 68406, 10, -4 },
{ 56961, 10, -4 },
{ 43579, 10, -4 },
{ 46112, 10, -4 },
{ 51464, 10, -4 },
{ 66327, 10, -4 },
{ 44918, 10, -4 },
{ 73758, 10, -4 },
{ 54428, 10, -4 },
{ 71679, 10, -4 },
{ 79111, 10, -4 },
{ 88621, 10, -4 },
{ 96053, 10, -4 },
{ 105563, 10, -4 },
{ 107642, 10, -4 },
{ 112995, 10, -4 },
{ 122505, 10, -4 },
{ 125596, 10, -4 },
{ 138686, 10, -4 },
{ 148196, 10, -4 },
{ 54333, 10, -4 },
{ 67661, 10, -4 },
{ 56367, 10, -4 },
{ 38231, 10, -4 },
{ 74155, 10, -4 },
{ 71692, 10, -4 },
{ 61569, 10, -4 },
{ 6111, 10, -3 },
{ 52354, 10, -4 },
{ 38971, 10, -4 },
{ 3943, 10, -3 },
{ 48186, 10, -4 },
{ 44196, 10, -4 },
{ 40215, 10, -4 },
{ 48028, 10, -4 },
{ 49548, 10, -4 },
{ 45568, 10, -4 },
{ 5338, 10, -3 },
{ 60578, 10, -4 },
{ 63042, 10, -4 },
{ 44055, 10, -4 },
{ 38722, 10, -4 },
{ 79507, 10, -4 },
{ 77044, 10, -4 },
{ 85892, 10, -4 },
{ 78707, 10, -4 },
{ 65783, 10, -4 },
{ 2, 10, 0 },
{ 27186, 10, -4 },
{ 77822, 10, -4 },
{ 93507, 10, -4 },
{ 85711, 10, -4 },
{ 62404, 10, -4 },
{ 90156, 10, -4 },
{ 113707, 10, -4 },
{ 108932, 10, -4 },
{ 101578, 10, -4 },
{ 111706, 10, -4 },
{ 83174, 10, -4 },
{ 79856, 10, -4 },
{ 121951, 10, -4 },
{ 14628, 10, -3 },
{ 154093, 10, -4 },
{ 150112, 10, -4 }
},
y {
{ -35254, 10, -4 },
{ 5164, 10, -4 },
{ 42222, 10, -4 },
{ -57126, 10, -4 },
{ 11856, 10, -4 },
{ 35531, 10, -4 },
{ 28329, 10, -4 },
{ 61274, 10, -4 },
{ 44801, 10, -4 },
{ -54035, 10, -4 },
{ -50643, 10, -4 },
{ 3193, 10, -3 },
{ 15457, 10, -4 },
{ 8766, 10, -4 },
{ -1016, 10, -4 },
{ 25238, 10, -4 },
{ 38621, 10, -4 },
{ -7707, 10, -4 },
{ 39361, 10, -4 },
{ 24498, 10, -4 },
{ 12367, 10, -4 },
{ -4106, 10, -4 },
{ -17489, 10, -4 },
{ 48402, 10, -4 },
{ -2418, 10, -3 },
{ 51493, 10, -4 },
{ -33961, 10, -4 },
{ -40653, 10, -4 },
{ -37563, 10, -4 },
{ -44254, 10, -4 },
{ -41164, 10, -4 },
{ -31382, 10, -4 },
{ -47855, 10, -4 },
{ -44765, 10, -4 },
{ -35254, 10, -4 },
{ -44765, 10, -4 },
{ -47855, 10, -4 },
{ 9392, 10, -4 },
{ 4617, 10, -4 },
{ 3133, 10, -4 },
{ 4277, 10, -3 },
{ -1003, 10, -3 },
{ -2449, 10, -4 },
{ 35212, 10, -4 },
{ 43969, 10, -4 },
{ 4351, 10, -3 },
{ 28647, 10, -4 },
{ 19891, 10, -4 },
{ 2035, 10, -3 },
{ 18263, 10, -4 },
{ 10451, 10, -4 },
{ 647, 10, -3 },
{ 1791, 10, -4 },
{ -6022, 10, -4 },
{ -10003, 10, -4 },
{ -15166, 10, -4 },
{ -22746, 10, -4 },
{ 54542, 10, -4 },
{ 48619, 10, -4 },
{ -26503, 10, -4 },
{ -18922, 10, -4 },
{ 708, 10, -3 },
{ -9, 10, -2 },
{ -35877, 10, -4 },
{ 40306, 10, -4 },
{ 48287, 10, -4 },
{ -46717, 10, -4 },
{ -33746, 10, -4 },
{ -32088, 10, -4 },
{ 6319, 10, -3 },
{ -4617, 10, -3 },
{ -32671, 10, -4 },
{ -25318, 10, -4 },
{ -30093, 10, -4 },
{ -53919, 10, -4 },
{ -6319, 10, -3 },
{ -52977, 10, -4 },
{ -30238, 10, -4 },
{ -53752, 10, -4 },
{ -49771, 10, -4 },
{ -41958, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
aromatic
},
aid1 {
1,
1,
11,
11,
13,
14,
15,
17,
30,
34
},
aid2 {
35,
36,
34,
36,
21,
5,
22,
6,
10,
35
}
}
}
}
}
},
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 { 781, 10, 0 }
},
{
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 1
},
{
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 18
},
{
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 '00000371F07A38034000000000000000000000000001600000000000
00000000000000018000001E04000820100F1CA5D602A28912081308AC03A4F24C0082F0A0610A
38088815102018080416A0010000500005E000A8800788EEE4AF00000000000000000000000000
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 "(3S,6R,7S,8S,12Z,15S,16E)-4,4,6,8,16-pentamethyl-17-(2-met
hylthiazol-4-yl)-5-oxo-3,7,15-tris(phosphanyloxy)heptadeca-12,16-dienoic 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 "(3S,6R,7S,8S,12Z,15S,16E)-4,4,6,8,16-pentamethyl-17-(2-met
hyl-4-thiazolyl)-5-oxo-3,7,15-triphosphinooxyheptadeca-12,16-dienoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3S,6R,7S,8S,12Z,15S
,16E)-4,4,6,8,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxo-3
,7,15-tris(phosphanyloxy)heptadeca-12,16-dienoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3S,6R,7S,8S,12Z,15S,16E)-4,4,6,8,16-pentamethyl-17-(2-met
hyl-1,3-thiazol-4-yl)-5-oxo-3,7,15-tris(phosphanyloxy)heptadeca-12,16-dienoic
acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3S,6R,7S,8S,12Z,15S,16E)-4,4,6,8,16-pentamethyl-17-(2-met
hyl-1,3-thiazol-4-yl)-5-oxidanylidene-3,7,15-tris(phosphanyloxy)heptadeca-12,1
6-dienoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3S,6R,7S,8S,12Z,15S,16E)-5-keto-4,4,6,8,16-pentamethyl-17
-(2-methylthiazol-4-yl)-3,7,15-triphosphinooxy-heptadeca-12,16-dienoic 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/C26H44NO6P3S/c1-16(24(33-36)18(3)25(30)26(5,6)22(
32-35)14-23(28)29)11-9-7-8-10-12-21(31-34)17(2)13-20-15-37-19(4)27-20/h8,10,13
,15-16,18,21-22,24H,7,9,11-12,14,34-36H2,1-6H3,(H,28,29)/b10-8-,17-13+/t16-,18
+,21-,22-,24-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "NITRVSNENXIUKJ-QJKGZULSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 53, 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 "591.21022029"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C26H44NO6P3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "591.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=NC(=CS1)C=C(C)C(CC=CCCCC(C)C(C(C)C(=O)C(C)(C)C(CC(=O)O
)OP)OP)OP"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=NC(=CS1)/C=C(\C)/[C@H](C/C=C\CCC[C@H](C)[C@@H]([C@@H](
C)C(=O)C(C)(C)[C@H](CC(=O)O)OP)OP)OP"
},
{
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 { 123, 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 "591.21022029"
}
},
count {
heavy-atom 37,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}