PC-Compounds ::= {
{
id {
id cid 54600951
},
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 {
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
16,
16,
17,
18,
18,
19,
19,
19
},
aid2 {
5,
6,
7,
15,
14,
39,
15,
6,
9,
10,
7,
20,
8,
21,
11,
13,
22,
12,
23,
24,
25,
26,
27,
14,
28,
29,
16,
30,
31,
15,
18,
17,
32,
17,
33,
19,
34,
35,
36,
37,
38
},
order {
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,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 1,
top 6,
bottom 9,
below 10,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 1,
top 5,
bottom 7,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 2,
top 8,
bottom 6,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 11,
bottom 13,
below 22,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 17,
bottom 11,
below 32,
parity counterclockwise,
type tetrahedral
},
planar {
left 16,
ltop 12,
lbottom 33,
right 17,
rtop 19,
rbottom 14,
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 {
{ 35402, 10, -4 },
{ 60159, 10, -4 },
{ 21738, 10, -4 },
{ 73976, 10, -4 },
{ 44918, 10, -4 },
{ 42839, 10, -4 },
{ 5027, 10, -3 },
{ 48191, 10, -4 },
{ 37486, 10, -4 },
{ 46997, 10, -4 },
{ 3868, 10, -3 },
{ 27976, 10, -4 },
{ 56813, 10, -4 },
{ 31249, 10, -4 },
{ 64194, 10, -4 },
{ 25896, 10, -4 },
{ 33328, 10, -4 },
{ 57875, 10, -4 },
{ 38891, 10, -4 },
{ 37152, 10, -4 },
{ 52907, 10, -4 },
{ 47551, 10, -4 },
{ 42372, 10, -4 },
{ 34576, 10, -4 },
{ 53061, 10, -4 },
{ 48286, 10, -4 },
{ 40932, 10, -4 },
{ 33795, 10, -4 },
{ 41591, 10, -4 },
{ 27113, 10, -4 },
{ 21779, 10, -4 },
{ 26641, 10, -4 },
{ 2, 10, 0 },
{ 52866, 10, -4 },
{ 63544, 10, -4 },
{ 36568, 10, -4 },
{ 4464, 10, -3 },
{ 41214, 10, -4 },
{ 20449, 10, -4 }
},
y {
{ 12593, 10, -4 },
{ 223, 10, -4 },
{ -10061, 10, -4 },
{ -10941, 10, -4 },
{ 15682, 10, -4 },
{ 5901, 10, -4 },
{ -791, 10, -4 },
{ -10572, 10, -4 },
{ 22373, 10, -4 },
{ 25464, 10, -4 },
{ -13662, 10, -4 },
{ 19283, 10, -4 },
{ -1552, 10, -3 },
{ -6971, 10, -4 },
{ -8862, 10, -4 },
{ 9502, 10, -4 },
{ 281, 10, -3 },
{ -25464, 10, -4 },
{ 563, 10, -4 },
{ -417, 10, -4 },
{ 729, 10, -3 },
{ -16739, 10, -4 },
{ 2619, 10, -3 },
{ 27848, 10, -4 },
{ 24174, 10, -4 },
{ 31528, 10, -4 },
{ 26753, 10, -4 },
{ -17479, 10, -4 },
{ -19137, 10, -4 },
{ 25423, 10, -4 },
{ 195, 10, -2 },
{ -2822, 10, -4 },
{ 7586, 10, -4 },
{ -29116, 10, -4 },
{ -27976, 10, -4 },
{ -5186, 10, -4 },
{ -176, 10, -3 },
{ 6311, 10, -4 },
{ -16126, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wavy,
wedge-up
},
aid1 {
5,
6,
7,
8,
14
},
aid2 {
10,
20,
21,
11,
3
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.09.13"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 467, 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 "2021.05.07"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371E07038000000000000000000000012000001200000000000
00000000000000800000001A00000800000D54A08002020800000600880220D208000000002000
0000080100004801141200210002500005C0000A3083CAECECCE00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,2R,4R,7E,9R)-9-hydroxy-4,8-dimethyl-12-methylene-3,14-
dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,2R,4R,7E,9R)-9-hydroxy-4,8-dimethyl-12-methylene-3,14-
dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,2R,4R,7E,9R)-9-hydr
oxy-4,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetra
dec-7-en-13-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,2R,4R,7E,9R)-9-hydroxy-4,8-dimethyl-12-methylidene-3,1
4-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,2R,4R,7E,9R)-4,8-dimethyl-12-methylidene-9-oxidanyl-3,
14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,2R,4R,7E,9R)-9-hydroxy-4,8-dimethyl-12-methylene-3,14-
dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C15H20O4/c1-8-5-4-6-15(3)13(19-15)12-10(7-11(8)16
)9(2)14(17)18-12/h5,10-13,16H,2,4,6-7H2,1,3H3/b8-5+/t10?,11-,12+,13-,15-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RZUCCKARTVHQBW-QGFFFSIYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 12, 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 "264.13615911"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C15H20O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "264.32"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CCCC2(C(O2)C3C(CC1O)C(=C)C(=O)O3)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C/C/1=C\CC[C@@]2([C@H](O2)[C@@H]3C(C[C@H]1O)C(=C)C(=O)O3)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 591, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "264.13615911"
}
},
count {
heavy-atom 19,
atom-chiral 5,
atom-chiral-def 4,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}