PC-Compounds ::= {
{
id {
id cid 71161389
},
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,
54,
55
},
element {
o,
o,
o,
c,
c,
c,
c,
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
}
},
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,
10,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25,
25,
25,
26
},
aid2 {
16,
17,
27,
55,
27,
5,
7,
9,
28,
6,
29,
30,
8,
31,
32,
14,
33,
34,
11,
35,
36,
37,
38,
39,
11,
12,
13,
40,
16,
18,
15,
20,
41,
42,
43,
17,
22,
21,
44,
45,
19,
46,
23,
25,
24,
47,
23,
48,
26,
49,
50,
26,
51,
27,
52,
53,
54
},
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,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 7,
bottom 9,
below 28,
parity any,
type tetrahedral
},
planar {
left 10,
ltop 12,
lbottom 13,
right 11,
rtop 8,
rbottom 40,
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,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55
},
conformers {
{
x {
{ 7162, 10, -3 },
{ 25932, 10, -4 },
{ 30973, 10, -4 },
{ 59298, 10, -4 },
{ 59299, 10, -4 },
{ 67959, 10, -4 },
{ 50638, 10, -4 },
{ 67959, 10, -4 },
{ 67959, 10, -4 },
{ 76619, 10, -4 },
{ 76619, 10, -4 },
{ 6761, 10, -3 },
{ 85629, 10, -4 },
{ 50638, 10, -4 },
{ 87854, 10, -4 },
{ 65384, 10, -4 },
{ 81619, 10, -4 },
{ 60084, 10, -4 },
{ 50107, 10, -4 },
{ 93154, 10, -4 },
{ 5548, 10, -3 },
{ 97759, 10, -4 },
{ 47789, 10, -4 },
{ 103131, 10, -4 },
{ 42803, 10, -4 },
{ 105449, 10, -4 },
{ 33236, 10, -4 },
{ 64668, 10, -4 },
{ 57178, 10, -4 },
{ 53193, 10, -4 },
{ 70079, 10, -4 },
{ 74065, 10, -4 },
{ 48518, 10, -4 },
{ 44532, 10, -4 },
{ 65838, 10, -4 },
{ 61853, 10, -4 },
{ 64859, 10, -4 },
{ 73328, 10, -4 },
{ 71059, 10, -4 },
{ 81988, 10, -4 },
{ 44438, 10, -4 },
{ 50638, 10, -4 },
{ 56838, 10, -4 },
{ 87206, 10, -4 },
{ 8024, 10, -3 },
{ 61533, 10, -4 },
{ 91705, 10, -4 },
{ 5417, 10, -3 },
{ 99069, 10, -4 },
{ 41872, 10, -4 },
{ 10766, 10, -3 },
{ 39996, 10, -4 },
{ 47759, 10, -4 },
{ 111367, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 38453, 10, -4 },
{ 5928, 10, -4 },
{ 22499, 10, -4 },
{ -23453, 10, -4 },
{ -13453, 10, -4 },
{ -8453, 10, -4 },
{ -28453, 10, -4 },
{ 1547, 10, -4 },
{ -28453, 10, -4 },
{ 16547, 10, -4 },
{ 6547, 10, -4 },
{ 20886, 10, -4 },
{ 20885, 10, -4 },
{ -38453, 10, -4 },
{ 30635, 10, -4 },
{ 30635, 10, -4 },
{ 38453, 10, -4 },
{ 13684, 10, -4 },
{ 16677, 10, -4 },
{ 13684, 10, -4 },
{ 33858, 10, -4 },
{ 33858, 10, -4 },
{ 26832, 10, -4 },
{ 16677, 10, -4 },
{ 9847, 10, -4 },
{ 26832, 10, -4 },
{ 12758, 10, -4 },
{ -20353, 10, -4 },
{ -7627, 10, -4 },
{ -1453, 10, -3 },
{ -14279, 10, -4 },
{ -7377, 10, -4 },
{ -22627, 10, -4 },
{ -2953, 10, -3 },
{ 7373, 10, -4 },
{ 47, 10, -3 },
{ -33823, 10, -4 },
{ -31553, 10, -4 },
{ -23084, 10, -4 },
{ 3447, 10, -4 },
{ -38453, 10, -4 },
{ -44653, 10, -4 },
{ -38453, 10, -4 },
{ 41143, 10, -4 },
{ 44498, 10, -4 },
{ 7656, 10, -4 },
{ 7655, 10, -4 },
{ 39918, 10, -4 },
{ 39918, 10, -4 },
{ 28683, 10, -4 },
{ 12442, 10, -4 },
{ 4319, 10, -4 },
{ 6123, 10, -4 },
{ 28682, 10, -4 },
{ 7733, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
12,
12,
13,
13,
15,
16,
18,
19,
20,
21,
22,
24
},
aid2 {
9,
16,
18,
15,
20,
22,
21,
19,
23,
24,
23,
26,
26
}
}
}
}
}
},
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 { 512, 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 7
},
{
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 '00000371E07830000000000000000000000000000000000000003060
00000480000000014000001A00000800000D04A09802320E80000600880220D208000208002020
000888010608880C263284351A827820A4C01108A80788C8F08EA0000200001800004000040000
300000000000000000'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-[(11Z)-11-(5-methylheptylidene)-6H-benzo[c][1]benzoxepin
-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-[(11Z)-11-(5-methylheptylidene)-6H-benzo[c][1]benzoxepin
-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-[(11Z)-11-(5-methylheptylidene)-6H-benzo[c
][1]benzoxepin-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-[(11Z)-11-(5-methylheptylidene)-6H-benzo[c][1]benzoxepin
-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-[(11Z)-11-(5-methylheptylidene)-6H-benzo[c][1]benzoxepin
-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-[(11Z)-11-(5-methylheptylidene)-6H-benzo[c][1]benzoxepin
-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/C24H28O3/c1-3-17(2)8-4-6-11-21-20-10-7-5-9-19(20)
16-27-23-13-12-18(14-22(21)23)15-24(25)26/h5,7,9-14,17H,3-4,6,8,15-16H2,1-2H3,
(H,25,26)/b21-11-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UWXBIUDFTCLEJU-NHDPSOOVSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 67, 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 "364.20384475"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H28O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "364.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(C)CCCC=C1C2=CC=CC=C2COC3=C1C=C(C=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 "CCC(C)CCC/C=C\1/C2=CC=CC=C2COC3=C1C=C(C=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 "364.20384475"
}
},
count {
heavy-atom 27,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}