PC-Compounds ::= {
{
id {
id cid 6042891
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16
},
aid2 {
17,
39,
17,
4,
5,
7,
18,
8,
12,
19,
6,
11,
9,
13,
20,
10,
21,
22,
9,
23,
24,
25,
26,
11,
27,
28,
14,
29,
30,
31,
15,
32,
33,
34,
35,
16,
17,
36,
37,
38
},
order {
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 3,
above 4,
top 5,
bottom 7,
below 18,
parity any,
type tetrahedral
},
tetrahedral {
center 4,
above 3,
top 8,
bottom 12,
below 19,
parity any,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 9,
bottom 13,
below 20,
parity any,
type tetrahedral
},
planar {
left 13,
ltop 6,
lbottom 32,
right 15,
rtop 16,
rbottom 17,
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,
39
},
conformers {
{
x {
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 55443, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 61279, 10, -4 },
{ 55443, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 5855, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 46637, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 52933, 10, -4 },
{ 60817, 10, -4 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 65888, 10, -4 },
{ 65888, 10, -4 },
{ 3112, 10, -3 },
{ 3732, 10, -3 },
{ 4352, 10, -3 },
{ 4269, 10, -3 },
{ 64443, 10, -4 },
{ 60476, 10, -4 },
{ 52656, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 2, 10, 0 }
},
y {
{ 269, 10, -2 },
{ 269, 10, -2 },
{ -181, 10, -2 },
{ -231, 10, -2 },
{ -81, 10, -2 },
{ -31, 10, -2 },
{ -21147, 10, -4 },
{ -181, 10, -2 },
{ -81, 10, -2 },
{ -131, 10, -2 },
{ -5053, 10, -4 },
{ -331, 10, -2 },
{ 69, 10, -2 },
{ 4453, 10, -4 },
{ 119, 10, -2 },
{ 69, 10, -2 },
{ 219, 10, -2 },
{ -24265, 10, -4 },
{ -262, 10, -2 },
{ 0, 10, 0 },
{ -26816, 10, -4 },
{ -2424, 10, -3 },
{ -17023, 10, -4 },
{ -23926, 10, -4 },
{ -2274, 10, -4 },
{ -9177, 10, -4 },
{ -17247, 10, -4 },
{ -8953, 10, -4 },
{ -331, 10, -2 },
{ -393, 10, -2 },
{ -331, 10, -2 },
{ 1, 10, 0 },
{ 2526, 10, -4 },
{ 10346, 10, -4 },
{ 6379, 10, -4 },
{ 12269, 10, -4 },
{ 38, 10, -2 },
{ 1531, 10, -4 },
{ 331, 10, -2 }
},
style {
annotation {
wavy,
wavy,
wavy
},
aid1 {
3,
4,
6
},
aid2 {
7,
12,
13
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 39, 10, 1 }
},
{
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 2
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 2
},
{
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 '00000371E07030000000000000000000000000000001000000003000
00000000000040000000001A00000800000D00808000020800000200880220D208000000002000
000008010000480004020001000050000080000811830080C00E80000000000000008000040000
200000000000000000'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 "(E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-
2-methyl-prop-2-enoic acid"
},
{
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 "(E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-
2-methyl-2-propenoic acid"
},
{
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 "(E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1
H-inden-4-yl)-2-methylprop-2-enoic acid"
},
{
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 "(E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-
2-methylprop-2-enoic acid"
},
{
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 "(E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-
2-methyl-prop-2-enoic acid"
},
{
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 "(E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-
2-methyl-acrylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-
13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/b11-8+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FEBNTWHYQKGEIQ-DHZHZOJOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 32, 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 "234.161979940"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C15H22O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "234.33"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CCC(C2=C(CCC12)C)C=C(C)C(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CCC(C2=C(CCC12)C)/C=C(\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 "2021.05.07"
},
value fval { 373, 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 "234.161979940"
}
},
count {
heavy-atom 17,
atom-chiral 3,
atom-chiral-def 0,
atom-chiral-undef 3,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}