PC-Compounds ::= {
{
id {
id cid 452967
},
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,
53
},
element {
o,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
23,
23
},
aid2 {
10,
50,
22,
53,
22,
5,
8,
9,
13,
6,
11,
24,
7,
15,
18,
12,
14,
25,
10,
26,
27,
12,
28,
29,
16,
17,
16,
30,
31,
32,
33,
17,
34,
35,
19,
21,
22,
20,
36,
37,
38,
39,
23,
40,
41,
42,
20,
43,
44,
45,
46,
47,
48,
49,
51,
52
},
order {
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,
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 4,
above 5,
top 9,
bottom 8,
below 13,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 11,
bottom 6,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 7,
bottom 15,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 14,
bottom 12,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 16,
bottom 8,
below 17,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 7,
top 21,
bottom 19,
below 22,
parity counterclockwise,
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,
51,
52,
53
},
conformers {
{
x {
{ 74506, 10, -4 },
{ 23052, 10, -4 },
{ 38128, 10, -4 },
{ 6509, 10, -3 },
{ 56405, 10, -4 },
{ 4733, 10, -3 },
{ 47302, 10, -4 },
{ 64845, 10, -4 },
{ 65302, 10, -4 },
{ 71606, 10, -4 },
{ 54865, 10, -4 },
{ 56349, 10, -4 },
{ 7438, 10, -3 },
{ 37975, 10, -4 },
{ 38034, 10, -4 },
{ 6163, 10, -3 },
{ 7728, 10, -3 },
{ 43936, 10, -4 },
{ 28552, 10, -4 },
{ 28582, 10, -4 },
{ 43052, 10, -4 },
{ 33052, 10, -4 },
{ 87161, 10, -4 },
{ 49023, 10, -4 },
{ 47377, 10, -4 },
{ 61103, 10, -4 },
{ 58988, 10, -4 },
{ 67512, 10, -4 },
{ 71388, 10, -4 },
{ 51347, 10, -4 },
{ 49105, 10, -4 },
{ 52399, 10, -4 },
{ 60382, 10, -4 },
{ 75335, 10, -4 },
{ 80565, 10, -4 },
{ 42093, 10, -4 },
{ 34111, 10, -4 },
{ 63428, 10, -4 },
{ 56246, 10, -4 },
{ 49768, 10, -4 },
{ 41831, 10, -4 },
{ 38104, 10, -4 },
{ 22446, 10, -4 },
{ 26446, 10, -4 },
{ 26507, 10, -4 },
{ 2247, 10, -3 },
{ 3771, 10, -3 },
{ 46199, 10, -4 },
{ 48393, 10, -4 },
{ 80543, 10, -4 },
{ 91051, 10, -4 },
{ 89397, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 31551, 10, -4 },
{ -24433, 10, -4 },
{ -32961, 10, -4 },
{ 476, 10, -4 },
{ 5433, 10, -4 },
{ 319, 10, -4 },
{ -10097, 10, -4 },
{ 1229, 10, -3 },
{ -9938, 10, -4 },
{ 21981, 10, -4 },
{ 15314, 10, -4 },
{ -1526, 10, -3 },
{ 4176, 10, -4 },
{ -15641, 10, -4 },
{ 5914, 10, -4 },
{ 22678, 10, -4 },
{ 13746, 10, -4 },
{ 9725, 10, -4 },
{ -10263, 10, -4 },
{ 587, 10, -4 },
{ -24256, 10, -4 },
{ -24345, 10, -4 },
{ 15286, 10, -4 },
{ 9646, 10, -4 },
{ -18597, 10, -4 },
{ 17233, 10, -4 },
{ 10255, 10, -4 },
{ -15731, 10, -4 },
{ -8752, 10, -4 },
{ 20419, 10, -4 },
{ 1302, 10, -3 },
{ -2004, 10, -3 },
{ -19969, 10, -4 },
{ -195, 10, -3 },
{ 3744, 10, -4 },
{ 10601, 10, -4 },
{ 10715, 10, -4 },
{ 28612, 10, -4 },
{ 25751, 10, -4 },
{ 1183, 10, -3 },
{ 15557, 10, -4 },
{ 7621, 10, -4 },
{ -9185, 10, -4 },
{ -16094, 10, -4 },
{ 643, 10, -3 },
{ -457, 10, -4 },
{ -27404, 10, -4 },
{ -29598, 10, -4 },
{ -21109, 10, -4 },
{ 32961, 10, -4 },
{ 10458, 10, -4 },
{ 21069, 10, -4 },
{ -2983, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
4,
5,
6,
7,
10,
14
},
aid2 {
9,
24,
18,
25,
1,
21
}
}
}
}
}
},
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 { 583, 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 3
},
{
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 2
},
{
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
C0000600000000C00000001A00000800000F44808000020800000200880200D208000000002000
0000000100000800041200010000400004800000100188C8F08F8000000000000000C000060000
200001800000000000'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,4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylene
-tetracyclo[11.2.1.01,10.04,9]hexadecane-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 "(1R,4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylene
-5-tetracyclo[11.2.1.01,10.04,9]hexadecanecarboxylic 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 "(1R,4S,5R,9S,10R,13S
)-13-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10
.04,9]hexadecane-5-carboxylic 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 "(1R,4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylide
netetracyclo[11.2.1.01,10.04,9]hexadecane-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 "(1R,4S,5R,9S,10R,13S)-5,9-dimethyl-14-methylidene-13-oxida
nyl-tetracyclo[11.2.1.01,10.04,9]hexadecane-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 "(1R,4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylene
-tetracyclo[11.2.1.01,10.04,9]hexadecane-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/C20H30O3/c1-13-11-19-9-5-14-17(2,7-4-8-18(14,3)16
(21)22)15(19)6-10-20(13,23)12-19/h14-15,23H,1,4-12H2,2-3H3,(H,21,22)/t14-,15-,
17+,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 "QFVOYBUQQBFCRH-VQSWZGCSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 38, 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 "318.21949481"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H30O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "318.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)O)(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]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)
(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 { 575, 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 "318.21949481"
}
},
count {
heavy-atom 23,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}