PC-Compounds ::= {
{
id {
id cid 70580389
},
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
},
element {
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
12,
12,
13,
13,
14,
14,
15,
16,
16,
16
},
aid2 {
5,
11,
17,
33,
17,
5,
6,
10,
18,
7,
19,
8,
20,
21,
9,
22,
23,
9,
24,
25,
26,
27,
11,
12,
13,
14,
28,
15,
29,
15,
16,
30,
17,
31,
32
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 6,
bottom 10,
below 18,
parity any,
type tetrahedral
},
tetrahedral {
center 5,
above 1,
top 4,
bottom 7,
below 19,
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
},
conformers {
{
x {
{ 45274, 10, -4 },
{ 90443, 10, -4 },
{ 86907, 10, -4 },
{ 40274, 10, -4 },
{ 37183, 10, -4 },
{ 33424, 10, -4 },
{ 27029, 10, -4 },
{ 23219, 10, -4 },
{ 2, 10, 0 },
{ 50274, 10, -4 },
{ 53364, 10, -4 },
{ 57123, 10, -4 },
{ 63518, 10, -4 },
{ 67328, 10, -4 },
{ 70547, 10, -4 },
{ 73991, 10, -4 },
{ 8378, 10, -3 },
{ 42839, 10, -4 },
{ 35941, 10, -4 },
{ 3116, 10, -3 },
{ 38724, 10, -4 },
{ 29426, 10, -4 },
{ 21806, 10, -4 },
{ 17081, 10, -4 },
{ 23034, 10, -4 },
{ 16208, 10, -4 },
{ 14518, 10, -4 },
{ 55139, 10, -4 },
{ 65365, 10, -4 },
{ 76607, 10, -4 },
{ 6872, 10, -3 },
{ 76291, 10, -4 },
{ 96512, 10, -4 }
},
y {
{ 17011, 10, -4 },
{ -17011, 10, -4 },
{ -55, 10, -4 },
{ 1622, 10, -4 },
{ 11133, 10, -4 },
{ -6225, 10, -4 },
{ 13456, 10, -4 },
{ -4138, 10, -4 },
{ 5769, 10, -4 },
{ 1622, 10, -4 },
{ 11133, 10, -4 },
{ -6225, 10, -4 },
{ 13456, 10, -4 },
{ -4138, 10, -4 },
{ 5769, 10, -4 },
{ -11595, 10, -4 },
{ -9554, 10, -4 },
{ -4022, 10, -4 },
{ 17207, 10, -4 },
{ -11997, 10, -4 },
{ -9443, 10, -4 },
{ 19174, 10, -4 },
{ 16795, 10, -4 },
{ -5017, 10, -4 },
{ -10335, 10, -4 },
{ 10674, 10, -4 },
{ 2872, 10, -4 },
{ -12099, 10, -4 },
{ 19374, 10, -4 },
{ 7081, 10, -4 },
{ -1486, 10, -3 },
{ -17352, 10, -4 },
{ -15745, 10, -4 }
},
style {
annotation {
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
5,
10,
10,
11,
12,
13,
14
},
aid2 {
6,
7,
11,
12,
13,
14,
15,
15
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 302, 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 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 '00000371E07030000000000000000000000000000001200000003060
00000000000048010000001A00000800000D14A09802300E80000600880220D208000208002020
000888010608880C263284351A827820A4C01108A80788C8F08EA0000200000800004000040000
100000000000000000'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 "2-(5a,6,7,8,9,9a-hexahydrodibenzofuran-2-yl)acetic 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 "2-(5a,6,7,8,9,9a-hexahydrodibenzofuran-2-yl)acetic 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 "2-(5a,6,7,8,9,9a-hexahydrodibenzofuran-2-yl)
acetic 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 "2-(5a,6,7,8,9,9a-hexahydrodibenzofuran-2-yl)acetic 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 "2-(5a,6,7,8,9,9a-hexahydrodibenzofuran-2-yl)ethanoic 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 "2-(5a,6,7,8,9,9a-hexahydrodibenzofuran-2-yl)acetic 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/C14H16O3/c15-14(16)8-9-5-6-13-11(7-9)10-3-1-2-4-1
2(10)17-13/h5-7,10,12H,1-4,8H2,(H,15,16)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KCGLGYWCWGVZOV-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 26, 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 "232.109944368"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C14H16O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "232.27"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCC2C(C1)C3=C(O2)C=CC(=C3)CC(=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 "C1CCC2C(C1)C3=C(O2)C=CC(=C3)CC(=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 { 465, 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 "232.109944368"
}
},
count {
heavy-atom 17,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}