PC-Compounds ::= {
{
id {
id cid 5281520
},
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
},
element {
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
14,
14,
14,
15,
15,
15
},
aid2 {
2,
3,
4,
5,
6,
16,
17,
9,
18,
19,
20,
21,
22,
23,
24,
7,
25,
8,
14,
10,
26,
27,
11,
28,
13,
29,
30,
12,
31,
32,
13,
15,
33,
34,
35,
36,
37,
38,
39
},
order {
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,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 3,
ltop 1,
lbottom 18,
right 9,
rtop 28,
rbottom 11,
parity opposite,
type planar
},
planar {
left 6,
ltop 2,
lbottom 25,
right 7,
rtop 14,
rbottom 8,
parity opposite,
type planar
},
planar {
left 12,
ltop 11,
lbottom 15,
right 13,
rtop 33,
rbottom 10,
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
},
conformers {
{
x {
{ 5198, 10, -3 },
{ 45981, 10, -4 },
{ 4698, 10, -3 },
{ 59055, 10, -4 },
{ 61503, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 5198, 10, -3 },
{ 2, 10, 0 },
{ 4332, 10, -3 },
{ 3366, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 27573, 10, -4 },
{ 51204, 10, -4 },
{ 4276, 10, -3 },
{ 4078, 10, -3 },
{ 63436, 10, -4 },
{ 63441, 10, -4 },
{ 54673, 10, -4 },
{ 59612, 10, -4 },
{ 67408, 10, -4 },
{ 63394, 10, -4 },
{ 3732, 10, -3 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 57968, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 4022, 10, -3 },
{ 47704, 10, -4 },
{ 33044, 10, -4 },
{ 3486, 10, -3 },
{ 2866, 10, -3 },
{ 2246, 10, -3 },
{ 22654, 10, -4 },
{ 23798, 10, -4 },
{ 32491, 10, -4 }
},
y {
{ 4369, 10, -4 },
{ 13297, 10, -4 },
{ -4291, 10, -4 },
{ 11436, 10, -4 },
{ 1319, 10, -4 },
{ 8297, 10, -4 },
{ 13297, 10, -4 },
{ 8297, 10, -4 },
{ -12952, 10, -4 },
{ -1703, 10, -4 },
{ -17952, 10, -4 },
{ -15363, 10, -4 },
{ -6703, 10, -4 },
{ 23297, 10, -4 },
{ -23297, 10, -4 },
{ 16637, 10, -4 },
{ 18595, 10, -4 },
{ -4291, 10, -4 },
{ 705, 10, -3 },
{ 15818, 10, -4 },
{ 15823, 10, -4 },
{ -4586, 10, -4 },
{ -572, 10, -4 },
{ 7224, 10, -4 },
{ 2097, 10, -4 },
{ 14123, 10, -4 },
{ 722, 10, -3 },
{ -14556, 10, -4 },
{ -626, 10, -4 },
{ -7529, 10, -4 },
{ -23321, 10, -4 },
{ -22336, 10, -4 },
{ -2319, 10, -4 },
{ 23297, 10, -4 },
{ 29497, 10, -4 },
{ 23297, 10, -4 },
{ -19523, 10, -4 },
{ -28216, 10, -4 },
{ -27071, 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 { 287, 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 '00000371E07000000000000000000000000000000000000000000000
00000000000000000000001800000000000E008000000200000000008002204200000000002000
000808000000080000020001000000000080000800020000000900000000000000000000000000
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 "(1E,4E,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene"
},
{
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 "(1E,4E,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene"
},
{
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 "(1E,4E,8E)-2,6,6,9-tetramethylcycloun
deca-1,4,8-triene"
},
{
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 "(1E,4E,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene"
},
{
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 "(1E,4E,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene"
},
{
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 "(1E,4E,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6
-7,10-11H,5,8-9,12H2,1-4H3/b11-6+,13-7+,14-10+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FAMPSKZZVDUYOS-HRGUGZIWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 45, 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 "204.187800766"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C15H24"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "204.35"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CCC(C=CCC(=CCC1)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 "C/C/1=C\CC(/C=C/C/C(=C/CC1)/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 { 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 "204.187800766"
}
},
count {
heavy-atom 15,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 3,
bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}