PC-Compounds ::= {
{
id {
id cid 5366020
},
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 {
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,
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,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
18,
19,
19,
20,
21,
21,
21,
22,
22,
22,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
30,
31,
31,
31
},
aid2 {
2,
3,
3,
5,
6,
4,
32,
7,
33,
34,
35,
36,
37,
38,
39,
40,
8,
41,
42,
9,
10,
11,
43,
44,
45,
46,
12,
47,
48,
13,
49,
50,
14,
15,
16,
51,
52,
53,
54,
17,
55,
56,
19,
57,
58,
20,
21,
59,
60,
20,
61,
25,
23,
62,
63,
23,
24,
27,
64,
26,
65,
66,
67,
68,
69,
28,
70,
71,
72,
73,
74,
29,
75,
30,
31,
76,
77,
78,
79,
80,
81
},
order {
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,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
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
}
},
stereo {
tetrahedral {
center 3,
above 1,
top 2,
bottom 4,
below 32,
parity any,
type tetrahedral
},
planar {
left 8,
ltop 7,
lbottom 10,
right 9,
rtop 43,
rbottom 11,
parity opposite,
type planar
},
planar {
left 13,
ltop 12,
lbottom 15,
right 14,
rtop 51,
rbottom 16,
parity opposite,
type planar
},
planar {
left 19,
ltop 17,
lbottom 61,
right 20,
rtop 25,
rbottom 18,
parity opposite,
type planar
},
planar {
left 22,
ltop 24,
lbottom 27,
right 23,
rtop 64,
rbottom 21,
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 {
{ 3366, 10, -3 },
{ 2866, 10, -3 },
{ 3866, 10, -3 },
{ 4732, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 55981, 10, -4 },
{ 64641, 10, -4 },
{ 73301, 10, -4 },
{ 64641, 10, -4 },
{ 81962, 10, -4 },
{ 90622, 10, -4 },
{ 99282, 10, -4 },
{ 107942, 10, -4 },
{ 99282, 10, -4 },
{ 116603, 10, -4 },
{ 125263, 10, -4 },
{ 151244, 10, -4 },
{ 133923, 10, -4 },
{ 142583, 10, -4 },
{ 159904, 10, -4 },
{ 177224, 10, -4 },
{ 168564, 10, -4 },
{ 185885, 10, -4 },
{ 142583, 10, -4 },
{ 194545, 10, -4 },
{ 177224, 10, -4 },
{ 203205, 10, -4 },
{ 211865, 10, -4 },
{ 220526, 10, -4 },
{ 211865, 10, -4 },
{ 43044, 10, -4 },
{ 51306, 10, -4 },
{ 43335, 10, -4 },
{ 3486, 10, -3 },
{ 2866, 10, -3 },
{ 2246, 10, -3 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 51996, 10, -4 },
{ 59966, 10, -4 },
{ 73301, 10, -4 },
{ 70841, 10, -4 },
{ 64641, 10, -4 },
{ 58441, 10, -4 },
{ 85947, 10, -4 },
{ 77976, 10, -4 },
{ 86636, 10, -4 },
{ 94607, 10, -4 },
{ 107942, 10, -4 },
{ 105482, 10, -4 },
{ 99282, 10, -4 },
{ 93082, 10, -4 },
{ 120588, 10, -4 },
{ 112617, 10, -4 },
{ 121278, 10, -4 },
{ 129248, 10, -4 },
{ 155229, 10, -4 },
{ 147258, 10, -4 },
{ 133923, 10, -4 },
{ 155919, 10, -4 },
{ 163889, 10, -4 },
{ 168564, 10, -4 },
{ 18987, 10, -3 },
{ 181899, 10, -4 },
{ 136383, 10, -4 },
{ 142583, 10, -4 },
{ 148783, 10, -4 },
{ 19056, 10, -3 },
{ 19853, 10, -3 },
{ 171024, 10, -4 },
{ 177224, 10, -4 },
{ 183424, 10, -4 },
{ 203205, 10, -4 },
{ 223626, 10, -4 },
{ 225895, 10, -4 },
{ 217426, 10, -4 },
{ 205665, 10, -4 },
{ 211865, 10, -4 },
{ 218065, 10, -4 }
},
y {
{ -1116, 10, -3 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ 75, 10, -2 },
{ -75, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ 125, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ 125, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ -125, 10, -2 },
{ -25, 10, -2 },
{ -125, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ -125, 10, -2 },
{ -6884, 10, -4 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ 75, 10, -2 },
{ 137, 10, -2 },
{ 75, 10, -2 },
{ -2131, 10, -4 },
{ -106, 10, -2 },
{ -12869, 10, -4 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ -87, 10, -2 },
{ 125, 10, -2 },
{ 187, 10, -2 },
{ 125, 10, -2 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ -87, 10, -2 },
{ 125, 10, -2 },
{ 187, 10, -2 },
{ 125, 10, -2 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ 87, 10, -2 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ 87, 10, -2 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ -125, 10, -2 },
{ -187, 10, -2 },
{ -125, 10, -2 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ -125, 10, -2 },
{ -187, 10, -2 },
{ -125, 10, -2 },
{ 87, 10, -2 },
{ -2869, 10, -4 },
{ 56, 10, -2 },
{ 7869, 10, -4 },
{ -125, 10, -2 },
{ -187, 10, -2 },
{ -125, 10, -2 }
},
style {
annotation {
wavy
},
aid1 {
3
},
aid2 {
4
}
}
}
}
}
},
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 { 677, 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 1
},
{
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 0
},
{
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 15
},
{
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 '00000371F07820000000000000000000000012000000000000000000
00000000000000000000001A00000000000C54A080020200000004008002204200000000002000
0000080000000800000200010002000004800008000380C0400C00000000000000000000000000
000000000000000000'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 "2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhe
nicosa-3,7,11,15,19-pentaenyl]oxirane"
},
{
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 "2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhe
neicosa-3,7,11,15,19-pentaenyl]oxirane"
},
{
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 "2,2-dimethyl-3-[(3E,7E,11E,15E
)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]oxirane"
},
{
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 "2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhe
nicosa-3,7,11,15,19-pentaenyl]oxirane"
},
{
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 "2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhe
nicosa-3,7,11,15,19-pentaenyl]oxirane"
},
{
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 "2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhe
neicosa-3,7,11,15,19-pentaenyl]oxirane"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C30H50O/c1-24(2)14-11-17-27(5)20-12-18-25(3)15-9-
10-16-26(4)19-13-21-28(6)22-23-29-30(7,8)31-29/h14-16,20-21,29H,9-13,17-19,22-
23H2,1-8H3/b25-15+,26-16+,27-20+,28-21+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "QYIMSPSDBYKPPY-BANQPHDMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 103, 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 "426.386166214"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C30H50O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "426.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC1C(O1)(C)C)C)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=CCC/C(=C/CC/C(=C/CC/C=C(\C)/CC/C=C(\C)/CCC1C(O1)(C)C)/
C)/C)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 { 125, 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 "426.386166214"
}
},
count {
heavy-atom 31,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 4,
bond-chiral-def 4,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}