PC-Compounds ::= {
{
id {
id cid 5281515
},
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,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
15,
15,
15
},
aid2 {
2,
4,
6,
7,
3,
5,
16,
4,
8,
17,
18,
19,
9,
20,
21,
22,
23,
24,
25,
26,
27,
10,
13,
11,
28,
29,
12,
30,
31,
14,
15,
14,
32,
33,
34,
35,
36,
37,
38,
39
},
order {
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 2,
above 1,
top 3,
bottom 5,
below 16,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 3,
above 2,
top 8,
bottom 4,
below 17,
parity counterclockwise,
type tetrahedral
},
planar {
left 11,
ltop 9,
lbottom 15,
right 14,
rtop 36,
rbottom 12,
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 {
{ 29665, 10, -4 },
{ 27095, 10, -4 },
{ 36754, 10, -4 },
{ 39404, 10, -4 },
{ 24507, 10, -4 },
{ 32233, 10, -4 },
{ 2, 10, 0 },
{ 45414, 10, -4 },
{ 29507, 10, -4 },
{ 54075, 10, -4 },
{ 38167, 10, -4 },
{ 55488, 10, -4 },
{ 45414, 10, -4 },
{ 46827, 10, -4 },
{ 38167, 10, -4 },
{ 1888, 10, -3 },
{ 37864, 10, -4 },
{ 45388, 10, -4 },
{ 41017, 10, -4 },
{ 19137, 10, -4 },
{ 20123, 10, -4 },
{ 38225, 10, -4 },
{ 33825, 10, -4 },
{ 26241, 10, -4 },
{ 21592, 10, -4 },
{ 14008, 10, -4 },
{ 18408, 10, -4 },
{ 24137, 10, -4 },
{ 32607, 10, -4 },
{ 60251, 10, -4 },
{ 55939, 10, -4 },
{ 5786, 10, -3 },
{ 61476, 10, -4 },
{ 50784, 10, -4 },
{ 40045, 10, -4 },
{ 46827, 10, -4 },
{ 44367, 10, -4 },
{ 38167, 10, -4 },
{ 31967, 10, -4 }
},
y {
{ 12302, 10, -4 },
{ 2552, 10, -4 },
{ -36, 10, -4 },
{ 9693, 10, -4 },
{ -7107, 10, -4 },
{ 21967, 10, -4 },
{ 14871, 10, -4 },
{ 4964, 10, -4 },
{ -15767, 10, -4 },
{ -36, 10, -4 },
{ -10767, 10, -4 },
{ -10767, 10, -4 },
{ 14964, 10, -4 },
{ -15767, 10, -4 },
{ -767, 10, -4 },
{ 4736, 10, -4 },
{ -8463, 10, -4 },
{ 8072, 10, -4 },
{ 15679, 10, -4 },
{ -4007, 10, -4 },
{ -11491, 10, -4 },
{ 20375, 10, -4 },
{ 27959, 10, -4 },
{ 23559, 10, -4 },
{ 20863, 10, -4 },
{ 16463, 10, -4 },
{ 8879, 10, -4 },
{ -18867, 10, -4 },
{ -21136, 10, -4 },
{ -576, 10, -4 },
{ 5877, 10, -4 },
{ -16495, 10, -4 },
{ -9162, 10, -4 },
{ 18064, 10, -4 },
{ 18064, 10, -4 },
{ -21967, 10, -4 },
{ -767, 10, -4 },
{ 5433, 10, -4 },
{ -767, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up
},
aid1 {
2,
3
},
aid2 {
16,
17
}
}
}
}
}
},
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 { 293, 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 '00000371E07000000000000000000000000000006000000000000000
00000000000040000000001800000000000F008000000200000000008002204200000000002000
000008000000080000020001000000000080000800030080C00F80000000000000000000000000
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 "(1R,4E,9S)-4,11,11-trimethyl-8-methylene-bicyclo[7.2.0]und
ec-4-ene"
},
{
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 "(1R,4E,9S)-4,11,11-trimethyl-8-methylenebicyclo[7.2.0]unde
c-4-ene"
},
{
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 "(1R,4E,9S)-4,11,11-trimethyl-8-methyl
idenebicyclo[7.2.0]undec-4-ene"
},
{
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 "(1R,4E,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]un
dec-4-ene"
},
{
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 "(1R,4E,9S)-4,11,11-trimethyl-8-methylidene-bicyclo[7.2.0]u
ndec-4-ene"
},
{
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 "(1R,4E,9S)-4,11,11-trimethyl-8-methylene-bicyclo[7.2.0]und
ec-4-ene"
},
{
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/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11
/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "NPNUFJAVOOONJE-GFUGXAQUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 44, 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=CCCC(=C)C2CC(C2CC1)(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\CCC(=C)[C@H]2CC([C@@H]2CC1)(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 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}