PC-Compounds ::= {
{
id {
id cid 16742591
},
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
},
element {
o,
o,
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,
3,
3,
3,
3,
4,
4,
4,
5,
5,
5,
5,
6,
6,
7,
8,
8,
8,
8,
9,
9,
10,
11,
11,
11,
11,
12,
12,
13,
13,
14,
15,
15,
16,
16,
16,
16,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21
},
aid2 {
22,
50,
22,
4,
6,
23,
24,
13,
25,
26,
7,
9,
27,
28,
7,
29,
30,
10,
12,
31,
32,
10,
33,
34,
14,
15,
35,
36,
14,
37,
18,
38,
39,
17,
40,
17,
19,
41,
42,
43,
20,
44,
45,
46,
47,
21,
48,
22,
49
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
planar {
left 6,
ltop 3,
lbottom 29,
right 7,
rtop 5,
rbottom 30,
parity same,
type planar
},
planar {
left 9,
ltop 5,
lbottom 33,
right 10,
rtop 8,
rbottom 34,
parity same,
type planar
},
planar {
left 12,
ltop 8,
lbottom 37,
right 14,
rtop 11,
rbottom 39,
parity same,
type planar
},
planar {
left 13,
ltop 4,
lbottom 38,
right 18,
rtop 44,
rbottom 20,
parity opposite,
type planar
},
planar {
left 15,
ltop 11,
lbottom 40,
right 17,
rtop 16,
rbottom 43,
parity same,
type planar
},
planar {
left 20,
ltop 18,
lbottom 48,
right 21,
rtop 49,
rbottom 22,
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,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50
},
conformers {
{
x {
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 85991, 10, -4 },
{ 77331, 10, -4 },
{ 103312, 10, -4 },
{ 94651, 10, -4 },
{ 103312, 10, -4 },
{ 103312, 10, -4 },
{ 111972, 10, -4 },
{ 111972, 10, -4 },
{ 85991, 10, -4 },
{ 103312, 10, -4 },
{ 68671, 10, -4 },
{ 94651, 10, -4 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 85991, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 82006, 10, -4 },
{ 89976, 10, -4 },
{ 81316, 10, -4 },
{ 73346, 10, -4 },
{ 97206, 10, -4 },
{ 101191, 10, -4 },
{ 94651, 10, -4 },
{ 108681, 10, -4 },
{ 101191, 10, -4 },
{ 97206, 10, -4 },
{ 117341, 10, -4 },
{ 117341, 10, -4 },
{ 89976, 10, -4 },
{ 82006, 10, -4 },
{ 108681, 10, -4 },
{ 68671, 10, -4 },
{ 94651, 10, -4 },
{ 71962, 10, -4 },
{ 92097, 10, -4 },
{ 88112, 10, -4 },
{ 71962, 10, -4 },
{ 6001, 10, -3 },
{ 79791, 10, -4 },
{ 85991, 10, -4 },
{ 92191, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 2, 10, 0 }
},
y {
{ 344, 10, -2 },
{ 194, 10, -2 },
{ 294, 10, -2 },
{ 344, 10, -2 },
{ 194, 10, -2 },
{ 344, 10, -2 },
{ 294, 10, -2 },
{ -6, 10, -2 },
{ 144, 10, -2 },
{ 44, 10, -2 },
{ -106, 10, -2 },
{ -106, 10, -2 },
{ 294, 10, -2 },
{ -156, 10, -2 },
{ -156, 10, -2 },
{ -306, 10, -2 },
{ -256, 10, -2 },
{ 344, 10, -2 },
{ -406, 10, -2 },
{ 294, 10, -2 },
{ 344, 10, -2 },
{ 294, 10, -2 },
{ 24651, 10, -4 },
{ 24651, 10, -4 },
{ 3915, 10, -3 },
{ 3915, 10, -3 },
{ 20477, 10, -4 },
{ 13574, 10, -4 },
{ 406, 10, -2 },
{ 325, 10, -2 },
{ 5226, 10, -4 },
{ -1677, 10, -4 },
{ 175, 10, -2 },
{ 13, 10, -2 },
{ -5851, 10, -4 },
{ -5851, 10, -4 },
{ -137, 10, -2 },
{ 232, 10, -2 },
{ -218, 10, -2 },
{ -125, 10, -2 },
{ -31677, 10, -4 },
{ -24774, 10, -4 },
{ -287, 10, -2 },
{ 406, 10, -2 },
{ -406, 10, -2 },
{ -468, 10, -2 },
{ -406, 10, -2 },
{ 232, 10, -2 },
{ 406, 10, -2 },
{ 313, 10, -2 }
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 435, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 12
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07830000000000000000000000000000000000000000000
00000000000000000000001A00000800000800808000020800000200880020D208000000002000
000808000000480804000001000010000080000891820000000000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2E,4E,8Z,11Z,14Z,17Z)-icosa-2,4,8,11,14,17-hexaenoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2E,4E,8Z,11Z,14Z,17Z)-eicosa-2,4,8,11,14,17-hexaenoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2E,4E,8Z,11Z,14Z,17
Z)-icosa-2,4,8,11,14,17-hexaenoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2E,4E,8Z,11Z,14Z,17Z)-icosa-2,4,8,11,14,17-hexaenoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2E,4E,8Z,11Z,14Z,17Z)-icosa-2,4,8,11,14,17-hexaenoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2E,4E,8Z,11Z,14Z,17Z)-eicosa-2,4,8,11,14,17-hexaenoic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C20H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-
17-18-19-20(21)22/h3-4,6-7,9-10,12-13,16-19H,2,5,8,11,14-15H2,1H3,(H,21,22)/b4
-3-,7-6-,10-9-,13-12-,17-16+,19-18+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "ATSYWCBYQOTHJC-CKWOIFSBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 57, 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 "300.208930132"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H28O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "300.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC=CCC=CCC=CCC=CCCC=CC=CC(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC/C=C\C/C=C\C/C=C\C/C=C\CC/C=C/C=C/C(=O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
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 "300.208930132"
}
},
count {
heavy-atom 22,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 6,
bond-chiral-def 6,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}