PC-Compounds ::= {
{
id {
id cid 5281384
},
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,
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,
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
10,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
18,
18,
19,
19,
19,
20,
20,
20
},
aid2 {
2,
3,
5,
21,
4,
22,
23,
7,
24,
25,
6,
26,
27,
14,
18,
11,
16,
8,
28,
9,
19,
13,
29,
30,
11,
12,
31,
32,
33,
15,
34,
35,
17,
36,
37,
38,
39,
40,
17,
20,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
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,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 1,
above 2,
top 5,
bottom 3,
below 21,
parity counterclockwise,
type tetrahedral
},
planar {
left 6,
ltop 4,
lbottom 16,
right 11,
rtop 33,
rbottom 10,
parity opposite,
type planar
},
planar {
left 7,
ltop 3,
lbottom 28,
right 8,
rtop 19,
rbottom 9,
parity opposite,
type planar
},
planar {
left 15,
ltop 12,
lbottom 20,
right 17,
rtop 44,
rbottom 13,
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
},
conformers {
{
x {
{ 412, 10, -2 },
{ 462, 10, -2 },
{ 312, 10, -2 },
{ 562, 10, -2 },
{ 50597, 10, -4 },
{ 612, 10, -2 },
{ 262, 10, -2 },
{ 312, 10, -2 },
{ 262, 10, -2 },
{ 612, 10, -2 },
{ 562, 10, -2 },
{ 562, 10, -2 },
{ 312, 10, -2 },
{ 57989, 10, -4 },
{ 462, 10, -2 },
{ 712, 10, -2 },
{ 412, 10, -2 },
{ 54018, 10, -4 },
{ 3886, 10, -3 },
{ 47937, 10, -4 },
{ 40123, 10, -4 },
{ 47277, 10, -4 },
{ 40374, 10, -4 },
{ 32277, 10, -4 },
{ 25374, 10, -4 },
{ 62026, 10, -4 },
{ 55123, 10, -4 },
{ 2, 10, 0 },
{ 2145, 10, -3 },
{ 2145, 10, -3 },
{ 6595, 10, -3 },
{ 6595, 10, -3 },
{ 5, 10, 0 },
{ 55123, 10, -4 },
{ 62026, 10, -4 },
{ 25374, 10, -4 },
{ 32277, 10, -4 },
{ 62739, 10, -4 },
{ 61974, 10, -4 },
{ 5324, 10, -3 },
{ 712, 10, -2 },
{ 774, 10, -2 },
{ 712, 10, -2 },
{ 443, 10, -2 },
{ 50033, 10, -4 },
{ 60124, 10, -4 },
{ 42846, 10, -4 },
{ 4361, 10, -3 },
{ 34875, 10, -4 },
{ 54042, 10, -4 },
{ 49013, 10, -4 },
{ 41831, 10, -4 }
},
y {
{ 15675, 10, -4 },
{ 24335, 10, -4 },
{ 15675, 10, -4 },
{ 24335, 10, -4 },
{ 12255, 10, -4 },
{ 15675, 10, -4 },
{ 7015, 10, -4 },
{ -1645, 10, -4 },
{ -10306, 10, -4 },
{ -1645, 10, -4 },
{ 7015, 10, -4 },
{ -10306, 10, -4 },
{ -18966, 10, -4 },
{ 21064, 10, -4 },
{ -10306, 10, -4 },
{ 15675, 10, -4 },
{ -18966, 10, -4 },
{ 2859, 10, -4 },
{ 4782, 10, -4 },
{ -458, 10, -4 },
{ 9569, 10, -4 },
{ 30441, 10, -4 },
{ 26456, 10, -4 },
{ 21781, 10, -4 },
{ 17796, 10, -4 },
{ 26456, 10, -4 },
{ 30441, 10, -4 },
{ 7015, 10, -4 },
{ -632, 10, -3 },
{ -14291, 10, -4 },
{ -5631, 10, -4 },
{ 234, 10, -3 },
{ 7015, 10, -4 },
{ -16412, 10, -4 },
{ -12426, 10, -4 },
{ -21086, 10, -4 },
{ -25072, 10, -4 },
{ 17079, 10, -4 },
{ 25814, 10, -4 },
{ 2505, 10, -3 },
{ 9475, 10, -4 },
{ 15675, 10, -4 },
{ 21875, 10, -4 },
{ -24335, 10, -4 },
{ -1891, 10, -4 },
{ 1783, 10, -4 },
{ 33, 10, -4 },
{ 8768, 10, -4 },
{ 9532, 10, -4 },
{ -1534, 10, -4 },
{ 5648, 10, -4 },
{ 619, 10, -4 }
},
style {
annotation {
wedge-up
},
aid1 {
1
},
aid2 {
5
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 404, 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 0
},
{
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 0
},
{
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 1
},
{
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 '00000371F07800000000000000000000000000000000000000000000
00000000000000000000001800000000000D008000000200000000008002204200000000002000
000008000000080000020001000000000080000800030080000E00000000000000000000000000
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 "(1E,5E,9E,12R)-12-isopropenyl-1,5,9-trimethyl-cyclotetrade
ca-1,5,9-triene"
},
{
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 "(1E,5E,9E,12R)-1,5,9-trimethyl-12-(1-methylethenyl)cyclote
tradeca-1,5,9-triene"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1E,5E,9E,12R)-1,5,9-trimethyl
-12-prop-1-en-2-ylcyclotetradeca-1,5,9-triene"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1E,5E,9E,12R)-1,5,9-trimethyl-12-prop-1-en-2-ylcyclotetra
deca-1,5,9-triene"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1E,5E,9E,12R)-1,5,9-trimethyl-12-prop-1-en-2-yl-cyclotetr
adeca-1,5,9-triene"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1E,5E,9E,12R)-12-isopropenyl-1,5,9-trimethyl-cyclotetrade
ca-1,5,9-triene"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-1
9(5)13-15-20/h8,11-12,20H,1,6-7,9-10,13-15H2,2-5H3/b17-8+,18-12+,19-11+/t20-/m
0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "VWSPQDDPRITBAM-KPGNMOGWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 59, 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 "272.250401021"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H32"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "272.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=CCCC(=CCC(CCC(=CCC1)C)C(=C)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C/C/1=C\CC/C(=C/C[C@@H](CC/C(=C/CC1)/C)C(=C)C)/C"
},
{
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 { 0, 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 "272.250401021"
}
},
count {
heavy-atom 20,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 3,
bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}