PC-Compounds ::= {
{
id {
id cid 5353864
},
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
},
element {
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,
4,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
15,
15,
16,
17,
17,
18,
18,
18
},
aid2 {
4,
5,
6,
14,
14,
5,
8,
9,
6,
19,
7,
20,
10,
12,
21,
11,
22,
23,
24,
25,
26,
13,
27,
28,
15,
29,
30,
14,
17,
16,
31,
32,
16,
33,
18,
34,
35,
36,
37,
38
},
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,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 1,
top 5,
bottom 8,
below 9,
parity any,
type tetrahedral
},
tetrahedral {
center 5,
above 1,
top 4,
bottom 6,
below 19,
parity any,
type tetrahedral
},
tetrahedral {
center 6,
above 2,
top 5,
bottom 7,
below 20,
parity any,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 10,
bottom 12,
below 21,
parity any,
type tetrahedral
},
planar {
left 15,
ltop 11,
lbottom 33,
right 16,
rtop 13,
rbottom 18,
parity same,
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
},
conformers {
{
x {
{ 6481, 10, -3 },
{ 37163, 10, -4 },
{ 2, 10, 0 },
{ 62727, 10, -4 },
{ 55296, 10, -4 },
{ 45785, 10, -4 },
{ 43706, 10, -4 },
{ 60648, 10, -4 },
{ 70158, 10, -4 },
{ 51137, 10, -4 },
{ 68079, 10, -4 },
{ 33817, 10, -4 },
{ 49058, 10, -4 },
{ 29782, 10, -4 },
{ 66, 10, -1 },
{ 5649, 10, -3 },
{ 28802, 10, -4 },
{ 54411, 10, -4 },
{ 53379, 10, -4 },
{ 46425, 10, -4 },
{ 41782, 10, -4 },
{ 54899, 10, -4 },
{ 57362, 10, -4 },
{ 6601, 10, -3 },
{ 74766, 10, -4 },
{ 74307, 10, -4 },
{ 56886, 10, -4 },
{ 54423, 10, -4 },
{ 73828, 10, -4 },
{ 71365, 10, -4 },
{ 4331, 10, -3 },
{ 45773, 10, -4 },
{ 70608, 10, -4 },
{ 22602, 10, -4 },
{ 31893, 10, -4 },
{ 48346, 10, -4 },
{ 53122, 10, -4 },
{ 60475, 10, -4 }
},
y {
{ 24456, 10, -4 },
{ 2322, 10, -3 },
{ 1864, 10, -3 },
{ 1467, 10, -3 },
{ 21362, 10, -4 },
{ 18271, 10, -4 },
{ 849, 10, -3 },
{ 4889, 10, -4 },
{ 7979, 10, -4 },
{ 1799, 10, -4 },
{ -1802, 10, -4 },
{ 7477, 10, -4 },
{ -7983, 10, -4 },
{ 16561, 10, -4 },
{ -11584, 10, -4 },
{ -14674, 10, -4 },
{ -1175, 10, -4 },
{ -24456, 10, -4 },
{ 27258, 10, -4 },
{ 24438, 10, -4 },
{ 2596, 10, -4 },
{ 7211, 10, -4 },
{ -369, 10, -4 },
{ 3372, 10, -4 },
{ 383, 10, -3 },
{ 12586, 10, -4 },
{ -524, 10, -4 },
{ 7057, 10, -4 },
{ -4125, 10, -4 },
{ 3455, 10, -4 },
{ -566, 10, -3 },
{ -13241, 10, -4 },
{ -15733, 10, -4 },
{ -1164, 10, -4 },
{ -655, 10, -3 },
{ -23166, 10, -4 },
{ -3052, 10, -3 },
{ -25745, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy
},
aid1 {
4,
5,
6,
7
},
aid2 {
9,
1,
2,
10
}
}
}
}
}
},
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 { 437, 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 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 '00000371E07030000000000000000000000012000001200000000000
00000000000000800000001A00000000000D54A08002020800000400880220D208000000002000
0000080100004801041200210002000005C0000A20838AECECCE00000000000000000000000000
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 "(7Z)-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 "2021.10.14"
},
value sval "(7Z)-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 "2021.10.14"
},
value sval "(7Z)-4,8-dimethyl-12-methylidene-3,14-dioxatricyclo
[9.3.0.02,4]tetradec-7-en-13-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(7Z)-4,8-dimethyl-12-methylidene-3,14-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 "2021.10.14"
},
value sval "(7Z)-4,8-dimethyl-12-methylidene-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 "2021.10.14"
},
value sval "(7Z)-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 "2021.10.14"
},
value sval "InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(
2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "KTEXNACQROZXEV-UITAMQMPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 23, 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 "248.14124450"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C15H20O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "248.32"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CCCC2(C(O2)C3C(CC1)C(=C)C(=O)O3)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C/C/1=C/CCC2(C(O2)C3C(CC1)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 "2021.10.14"
},
value fval { 388, 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 "248.14124450"
}
},
count {
heavy-atom 18,
atom-chiral 4,
atom-chiral-def 0,
atom-chiral-undef 4,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}