PC-Compounds ::= {
{
id {
id cid 161387
},
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
},
element {
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
22,
22
},
aid2 {
21,
50,
21,
6,
7,
10,
12,
5,
6,
13,
19,
8,
9,
23,
17,
8,
24,
25,
26,
27,
14,
20,
21,
11,
28,
29,
15,
18,
30,
15,
31,
32,
16,
33,
34,
16,
35,
36,
22,
37,
38,
18,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49
},
order {
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 3,
above 6,
top 7,
bottom 10,
below 12,
parity any,
type tetrahedral
},
tetrahedral {
center 4,
above 5,
top 13,
bottom 6,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 9,
bottom 8,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 5,
top 20,
bottom 14,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 15,
bottom 18,
below 30,
parity any,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 23052, 10, -4 },
{ 38128, 10, -4 },
{ 6509, 10, -3 },
{ 4733, 10, -3 },
{ 47302, 10, -4 },
{ 56405, 10, -4 },
{ 65302, 10, -4 },
{ 56349, 10, -4 },
{ 37975, 10, -4 },
{ 64845, 10, -4 },
{ 71606, 10, -4 },
{ 7438, 10, -3 },
{ 38034, 10, -4 },
{ 28552, 10, -4 },
{ 7728, 10, -3 },
{ 28582, 10, -4 },
{ 54865, 10, -4 },
{ 6163, 10, -3 },
{ 47358, 10, -4 },
{ 43052, 10, -4 },
{ 33052, 10, -4 },
{ 87161, 10, -4 },
{ 47377, 10, -4 },
{ 67512, 10, -4 },
{ 71388, 10, -4 },
{ 52399, 10, -4 },
{ 60382, 10, -4 },
{ 61103, 10, -4 },
{ 58988, 10, -4 },
{ 74679, 10, -4 },
{ 75335, 10, -4 },
{ 80565, 10, -4 },
{ 42093, 10, -4 },
{ 34111, 10, -4 },
{ 22446, 10, -4 },
{ 26446, 10, -4 },
{ 26507, 10, -4 },
{ 2247, 10, -3 },
{ 48932, 10, -4 },
{ 63428, 10, -4 },
{ 56246, 10, -4 },
{ 53557, 10, -4 },
{ 47374, 10, -4 },
{ 41158, 10, -4 },
{ 3771, 10, -3 },
{ 46199, 10, -4 },
{ 48393, 10, -4 },
{ 91051, 10, -4 },
{ 89397, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -19292, 10, -4 },
{ -27819, 10, -4 },
{ 5618, 10, -4 },
{ 5461, 10, -4 },
{ -4956, 10, -4 },
{ 10574, 10, -4 },
{ -4797, 10, -4 },
{ -10119, 10, -4 },
{ -105, 10, -2 },
{ 17431, 10, -4 },
{ 27122, 10, -4 },
{ 9317, 10, -4 },
{ 11055, 10, -4 },
{ -5122, 10, -4 },
{ 18888, 10, -4 },
{ 5728, 10, -4 },
{ 20455, 10, -4 },
{ 27819, 10, -4 },
{ 1546, 10, -3 },
{ -19115, 10, -4 },
{ -19204, 10, -4 },
{ 20427, 10, -4 },
{ -13455, 10, -4 },
{ -1059, 10, -3 },
{ -3611, 10, -4 },
{ -14898, 10, -4 },
{ -14828, 10, -4 },
{ 22374, 10, -4 },
{ 15396, 10, -4 },
{ 32507, 10, -4 },
{ 3191, 10, -4 },
{ 8885, 10, -4 },
{ 15742, 10, -4 },
{ 15856, 10, -4 },
{ -4044, 10, -4 },
{ -10953, 10, -4 },
{ 11571, 10, -4 },
{ 4684, 10, -4 },
{ 22253, 10, -4 },
{ 33753, 10, -4 },
{ 30893, 10, -4 },
{ 15444, 10, -4 },
{ 2166, 10, -3 },
{ 15477, 10, -4 },
{ -22263, 10, -4 },
{ -24457, 10, -4 },
{ -15968, 10, -4 },
{ 15599, 10, -4 },
{ 2621, 10, -3 },
{ -24689, 10, -4 }
},
style {
annotation {
wavy,
wedge-down,
wedge-up,
wedge-up,
wavy
},
aid1 {
3,
4,
5,
9,
11
},
aid2 {
7,
19,
23,
20,
18
}
}
}
}
}
},
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 { 589, 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 2
},
{
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 1
},
{
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 1
},
{
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 '00000371E07830000000000000000000000000000001800000003060
80000400000000C00000001A00000800000F00808000020800000200880220D208000000002000
0000080100000800001200010000400004800008000388C8E08F80000000000000008000040000
200001000000000000'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 "(4S,5R,9R)-5,9-dimethyl-14-methylene-tetracyclo[11.2.1.01,
10.04,9]hexadec-10-ene-5-carboxylic acid"
},
{
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 "(4S,5R,9R)-5,9-dimethyl-14-methylene-5-tetracyclo[11.2.1.0
1,10.04,9]hexadec-10-enecarboxylic acid"
},
{
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 "(4S,5R,9R)-5,9-dimethyl-14-methyliden
etetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxyli
c acid"
},
{
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 "(4S,5R,9R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01
,10.04,9]hexadec-10-ene-5-carboxylic acid"
},
{
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 "(4S,5R,9R)-5,9-dimethyl-14-methylidene-tetracyclo[11.2.1.0
1,10.04,9]hexadec-10-ene-5-carboxylic acid"
},
{
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 "(4S,5R,9R)-5,9-dimethyl-14-methylene-tetracyclo[11.2.1.01,
10.04,9]hexadec-10-ene-5-carboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H28O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13
)12-20)8-4-9-19(15,3)17(21)22/h6,14-15H,1,4-5,7-12H2,2-3H3,(H,21,22)/t14?,15-,
18+,19+,20?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "RJIPNPHMQGDUBW-MZWQVCBVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 46, 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 "300.208930132"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H28O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "300.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC12CCCC(C1CCC34C2=CCC(C3)C(=C)C4)(C)C(=O)O"
},
{
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@@]12CCC[C@@]([C@H]1CCC34C2=CCC(C3)C(=C)C4)(C)C(=O)O"
},
{
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 { 373, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "300.208930132"
}
},
count {
heavy-atom 22,
atom-chiral 5,
atom-chiral-def 3,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}