PC-Compounds ::= {
{
id {
id cid 11360285
},
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
},
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,
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,
27
},
aid2 {
6,
7,
8,
17,
5,
9,
10,
18,
12,
13,
14,
19,
11,
15,
16,
20,
6,
7,
29,
10,
30,
9,
31,
9,
10,
32,
33,
34,
12,
13,
35,
16,
36,
15,
37,
15,
16,
38,
39,
40,
21,
41,
22,
42,
23,
43,
24,
44,
25,
45,
27,
46,
26,
47,
28,
48,
26,
28
},
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
}
},
stereo {
planar {
left 17,
ltop 1,
lbottom 41,
right 21,
rtop 25,
rbottom 45,
parity same,
type planar
},
planar {
left 18,
ltop 2,
lbottom 42,
right 22,
rtop 27,
rbottom 46,
parity same,
type planar
},
planar {
left 19,
ltop 3,
lbottom 43,
right 23,
rtop 26,
rbottom 47,
parity same,
type planar
},
planar {
left 20,
ltop 4,
lbottom 44,
right 24,
rtop 28,
rbottom 48,
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
},
conformers {
{
x {
{ 76039, 10, -4 },
{ 5367, 10, -3 },
{ 47732, 10, -4 },
{ 3423, 10, -3 },
{ 80158, 10, -4 },
{ 70153, 10, -4 },
{ 85781, 10, -4 },
{ 78299, 10, -4 },
{ 8804, 10, -3 },
{ 62409, 10, -4 },
{ 2713, 10, -3 },
{ 38323, 10, -4 },
{ 2, 10, 0 },
{ 3423, 10, -3 },
{ 27159, 10, -4 },
{ 41301, 10, -4 },
{ 79415, 10, -4 },
{ 44904, 10, -4 },
{ 56599, 10, -4 },
{ 29236, 10, -4 },
{ 79904, 10, -4 },
{ 37087, 10, -4 },
{ 65115, 10, -4 },
{ 26931, 10, -4 },
{ 77453, 10, -4 },
{ 72334, 10, -4 },
{ 31088, 10, -4 },
{ 27572, 10, -4 },
{ 837, 10, -2 },
{ 719, 10, -2 },
{ 89061, 10, -4 },
{ 79244, 10, -4 },
{ 93301, 10, -4 },
{ 63195, 10, -4 },
{ 25531, 10, -4 },
{ 41714, 10, -4 },
{ 138, 10, -2 },
{ 33204, 10, -4 },
{ 22784, 10, -4 },
{ 47288, 10, -4 },
{ 85565, 10, -4 },
{ 42917, 10, -4 },
{ 57334, 10, -4 },
{ 23237, 10, -4 },
{ 86065, 10, -4 },
{ 3328, 10, -3 },
{ 67833, 10, -4 },
{ 20759, 10, -4 }
},
y {
{ -1484, 10, -3 },
{ -2738, 10, -3 },
{ 25261, 10, -4 },
{ 17692, 10, -4 },
{ -2088, 10, -3 },
{ -21485, 10, -4 },
{ -12581, 10, -4 },
{ -24582, 10, -4 },
{ -22322, 10, -4 },
{ -25826, 10, -4 },
{ 10533, 10, -4 },
{ 13557, 10, -4 },
{ 17662, 10, -4 },
{ 31834, 10, -4 },
{ 24763, 10, -4 },
{ 24763, 10, -4 },
{ -663, 10, -3 },
{ -25976, 10, -4 },
{ 25692, 10, -4 },
{ 10353, 10, -4 },
{ 2234, 10, -4 },
{ -21768, 10, -4 },
{ 23185, 10, -4 },
{ 178, 10, -3 },
{ 10766, 10, -4 },
{ 18018, 10, -4 },
{ -15225, 10, -4 },
{ -7074, 10, -4 },
{ -25968, 10, -4 },
{ -27434, 10, -4 },
{ -732, 10, -3 },
{ -30709, 10, -4 },
{ -25602, 10, -4 },
{ -31976, 10, -4 },
{ 4542, 10, -4 },
{ 8367, 10, -4 },
{ 17675, 10, -4 },
{ 37948, 10, -4 },
{ 29156, 10, -4 },
{ 26374, 10, -4 },
{ -5848, 10, -4 },
{ -31848, 10, -4 },
{ 31848, 10, -4 },
{ 1192, 10, -3 },
{ 2929, 10, -4 },
{ -26661, 10, -4 },
{ 28758, 10, -4 },
{ 2369, 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 { 967, 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 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 '00000371E078000000000000000000000000000060C0000000000000
00000000000000000000001800000000000F00800000000000000000C010204200000000002000
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,6Z,16Z,20Z)-undecacyclo[22.4.0.01,26.08,11.08,13.09,14
.010,15.012,15.022,25.022,27.023,28]octacosa-2,6,16,20-tetraen-4,18-diyne"
},
{
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,6Z,16Z,20Z)-undecacyclo[22.4.0.01,26.08,11.08,13.09,14
.010,15.012,15.022,25.022,27.023,28]octacosa-2,6,16,20-tetraen-4,18-diyne"
},
{
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,6Z,16Z,20Z)-undecacyclo[22
.4.0.01,26.08,11.08,13.09,14.010,15.012,15.022,25.022,27.023,28
]octacosa-2,6,16,20-tetraen-4,18-diyne"
},
{
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,6Z,16Z,20Z)-undecacyclo[22.4.0.01,26.08,11.08,13.09,14
.010,15.012,15.022,25.022,27.023,28]octacosa-2,6,16,20-tetraen-4,18-diyne"
},
{
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,6Z,16Z,20Z)-undecacyclo[22.4.0.01,26.08,11.08,13.09,14
.010,15.012,15.022,25.022,27.023,28]octacosa-2,6,16,20-tetraen-4,18-diyne"
},
{
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,6Z,16Z,20Z)-undecacyclo[22.4.0.01,26.08,11.08,13.09,14
.010,15.012,15.022,25.022,27.023,28]octacosa-2,6,16,20-tetraen-4,18-diyne"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C28H20/c1-2-6-10-26-19-22-20(26)24-21(26)23(19)28
(22,24)12-8-4-3-7-11-27-16-13-17(27)15-18(27)14(16)25(13,15)9-5-1/h5-24H/b9-5-
,10-6-,11-7-,12-8-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "PZSQQFMZFDHUHE-XIMJPLDWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 52, 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 "356.156500638"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C28H20"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "356.5"
},
{
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=CC78C9C2C7C3C8C9C23C=CC#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#C/C=C\C78C9C2C7C3C2(C9C83
)/C=C\C#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 "356.156500638"
}
},
count {
heavy-atom 28,
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
}
}
}