PC-Compounds ::= {
{
id {
id cid 11384163
},
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
},
element {
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
27,
28,
29,
31
},
aid2 {
6,
7,
8,
17,
5,
9,
10,
18,
12,
13,
14,
19,
11,
15,
16,
20,
6,
7,
33,
10,
34,
9,
35,
9,
10,
36,
37,
38,
12,
13,
39,
16,
40,
15,
41,
15,
16,
42,
43,
44,
21,
45,
22,
46,
23,
47,
24,
48,
25,
49,
26,
50,
27,
51,
28,
52,
29,
31,
30,
32,
30,
32
},
order {
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,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
triple,
triple,
triple,
triple,
single,
single
}
},
stereo {
planar {
left 17,
ltop 1,
lbottom 45,
right 21,
rtop 25,
rbottom 49,
parity same,
type planar
},
planar {
left 18,
ltop 2,
lbottom 46,
right 22,
rtop 26,
rbottom 50,
parity same,
type planar
},
planar {
left 19,
ltop 3,
lbottom 47,
right 23,
rtop 27,
rbottom 51,
parity same,
type planar
},
planar {
left 20,
ltop 4,
lbottom 48,
right 24,
rtop 28,
rbottom 52,
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
},
conformers {
{
x {
{ 86709, 10, -4 },
{ 6891, 10, -3 },
{ 41735, 10, -4 },
{ 30529, 10, -4 },
{ 64885, 10, -4 },
{ 82498, 10, -4 },
{ 74039, 10, -4 },
{ 86108, 10, -4 },
{ 78064, 10, -4 },
{ 76412, 10, -4 },
{ 3763, 10, -3 },
{ 26436, 10, -4 },
{ 44759, 10, -4 },
{ 30529, 10, -4 },
{ 376, 10, -2 },
{ 23458, 10, -4 },
{ 88729, 10, -4 },
{ 60553, 10, -4 },
{ 49677, 10, -4 },
{ 27226, 10, -4 },
{ 88408, 10, -4 },
{ 5197, 10, -3 },
{ 58209, 10, -4 },
{ 26199, 10, -4 },
{ 85768, 10, -4 },
{ 43806, 10, -4 },
{ 66691, 10, -4 },
{ 27526, 10, -4 },
{ 81008, 10, -4 },
{ 74486, 10, -4 },
{ 36673, 10, -4 },
{ 31107, 10, -4 },
{ 59107, 10, -4 },
{ 87526, 10, -4 },
{ 76288, 10, -4 },
{ 91584, 10, -4 },
{ 82898, 10, -4 },
{ 72679, 10, -4 },
{ 39228, 10, -4 },
{ 22043, 10, -4 },
{ 5075, 10, -3 },
{ 28918, 10, -4 },
{ 41975, 10, -4 },
{ 17471, 10, -4 },
{ 94898, 10, -4 },
{ 57985, 10, -4 },
{ 48122, 10, -4 },
{ 21047, 10, -4 },
{ 94513, 10, -4 },
{ 50869, 10, -4 },
{ 58342, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -9052, 10, -4 },
{ -26785, 10, -4 },
{ 29496, 10, -4 },
{ 18332, 10, -4 },
{ -35939, 10, -4 },
{ -16539, 10, -4 },
{ -39964, 10, -4 },
{ -24921, 10, -4 },
{ -3081, 10, -3 },
{ -22602, 10, -4 },
{ 11173, 10, -4 },
{ 14197, 10, -4 },
{ 18303, 10, -4 },
{ 32474, 10, -4 },
{ 25403, 10, -4 },
{ 25403, 10, -4 },
{ -703, 10, -4 },
{ -28774, 10, -4 },
{ 3277, 10, -3 },
{ 10402, 10, -4 },
{ 7881, 10, -4 },
{ -2842, 10, -3 },
{ 33765, 10, -4 },
{ 1874, 10, -4 },
{ 16056, 10, -4 },
{ -2575, 10, -3 },
{ 32407, 10, -4 },
{ -6613, 10, -4 },
{ 23207, 10, -4 },
{ 28797, 10, -4 },
{ -20964, 10, -4 },
{ -14421, 10, -4 },
{ -38188, 10, -4 },
{ -20165, 10, -4 },
{ -45742, 10, -4 },
{ -2783, 10, -3 },
{ -34691, 10, -4 },
{ -17651, 10, -4 },
{ 5183, 10, -4 },
{ 9822, 10, -4 },
{ 16704, 10, -4 },
{ 38461, 10, -4 },
{ 29796, 10, -4 },
{ 27014, 10, -4 },
{ -1322, 10, -4 },
{ -34417, 10, -4 },
{ 38772, 10, -4 },
{ 10915, 10, -4 },
{ 896, 10, -3 },
{ -34522, 10, -4 },
{ 39964, 10, -4 },
{ 1765, 10, -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 { 121, 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 0
},
{
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 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 '00000371E07C000000000000000000000000000060C0000000000000
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000808000000080000020000000000000080000800030080C00F80000000000000008000040000
200000000000000000'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 "(2Z,8Z,18Z,24Z)-undecacyclo[26.4.0.01,30.010,13.010,15.011
,16.012,17.014,17.026,29.026,31.027,32]dotriaconta-2,8,18,24-tetraen-4,6,20,22
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},
{
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 "(2Z,8Z,18Z,24Z)-undecacyclo[26.4.0.01,30.010,13.010,15.011
,16.012,17.014,17.026,29.026,31.027,32]dotriaconta-2,8,18,24-tetraen-4,6,20,22
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},
{
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 "(2Z,8Z,18Z,24Z)-undecacyclo[26
.4.0.01,30.010,13.010,15.011,16.0<
SUP>12,17.014,17.026,29.026,31.027
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},
{
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 "(2Z,8Z,18Z,24Z)-undecacyclo[26.4.0.01,30.010,13.010,15.011
,16.012,17.014,17.026,29.026,31.027,32]dotriaconta-2,8,18,24-tetraen-4,6,20,22
-tetrayne"
},
{
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 "(2Z,8Z,18Z,24Z)-undecacyclo[26.4.0.01,30.010,13.010,15.011
,16.012,17.014,17.026,29.026,31.027,32]dotriaconta-2,8,18,24-tetraen-4,6,20,22
-tetrayne"
},
{
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 "(2Z,8Z,18Z,24Z)-undecacyclo[26.4.0.01,30.010,13.010,15.011
,16.012,17.014,17.026,29.026,31.027,32]dotriaconta-2,8,18,24-tetraen-4,6,20,22
-tetrayne"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C32H20/c1-2-6-10-14-30-23-26-24(30)28-25(30)27(23
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},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "VDFDBIFYCQNLTN-NONDJZLBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 59, 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 "404.156500638"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C32H20"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "404.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC23C4C5C2C6C3C4C56C=CC#CC#CC=CC78C9C2C7C3C8C9C23C=CC#C
C#C1"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C\1=C\C23C4C5C2C6C5(C4C36)/C=C\C#CC#C/C=C\C78C9C2C7C3C2(C9
C83)/C=C\C#CC#C1"
},
{
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 { 0, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "404.156500638"
}
},
count {
heavy-atom 32,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 4,
bond-chiral-def 4,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}