PC-Compounds ::= {
{
id {
id cid 6321351
},
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,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65
},
element {
o,
o,
n,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
24,
24,
25,
26
},
aid2 {
13,
63,
12,
10,
12,
42,
5,
8,
27,
28,
9,
29,
30,
7,
11,
31,
32,
12,
33,
34,
15,
35,
36,
16,
38,
39,
13,
14,
37,
17,
40,
41,
43,
44,
45,
46,
47,
18,
48,
49,
50,
51,
19,
52,
20,
53,
21,
54,
22,
55,
56,
23,
57,
58,
25,
59,
26,
60,
25,
26,
61,
62,
64,
65
},
order {
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 3,
top 13,
bottom 14,
below 37,
parity clockwise,
type tetrahedral
},
planar {
left 15,
ltop 8,
lbottom 48,
right 18,
rtop 20,
rbottom 53,
parity same,
type planar
},
planar {
left 17,
ltop 11,
lbottom 52,
right 19,
rtop 21,
rbottom 54,
parity same,
type planar
},
planar {
left 22,
ltop 20,
lbottom 59,
right 25,
rtop 24,
rbottom 64,
parity same,
type planar
},
planar {
left 23,
ltop 21,
lbottom 60,
right 26,
rtop 24,
rbottom 65,
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,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65
},
conformers {
{
x {
{ 111972, 10, -4 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 103312, 10, -4 },
{ 94651, 10, -4 },
{ 68671, 10, -4 },
{ 103312, 10, -4 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 73346, 10, -4 },
{ 81316, 10, -4 },
{ 89976, 10, -4 },
{ 82006, 10, -4 },
{ 56025, 10, -4 },
{ 63996, 10, -4 },
{ 72656, 10, -4 },
{ 64685, 10, -4 },
{ 62565, 10, -4 },
{ 6655, 10, -3 },
{ 94651, 10, -4 },
{ 90666, 10, -4 },
{ 98637, 10, -4 },
{ 55335, 10, -4 },
{ 47365, 10, -4 },
{ 85991, 10, -4 },
{ 107297, 10, -4 },
{ 99326, 10, -4 },
{ 88451, 10, -4 },
{ 94651, 10, -4 },
{ 100851, 10, -4 },
{ 7404, 10, -3 },
{ 106412, 10, -4 },
{ 108681, 10, -4 },
{ 100212, 10, -4 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 2866, 10, -3 },
{ 47365, 10, -4 },
{ 55335, 10, -4 },
{ 40135, 10, -4 },
{ 3615, 10, -3 },
{ 4269, 10, -3 },
{ 2, 10, 0 },
{ 3615, 10, -3 },
{ 40135, 10, -4 },
{ 117341, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 }
},
y {
{ -231, 10, -2 },
{ -331, 10, -2 },
{ -181, 10, -2 },
{ 69, 10, -2 },
{ 119, 10, -2 },
{ -231, 10, -2 },
{ -181, 10, -2 },
{ 119, 10, -2 },
{ 69, 10, -2 },
{ -231, 10, -2 },
{ -181, 10, -2 },
{ -231, 10, -2 },
{ -181, 10, -2 },
{ -331, 10, -2 },
{ 219, 10, -2 },
{ 119, 10, -2 },
{ -231, 10, -2 },
{ 269, 10, -2 },
{ -181, 10, -2 },
{ 219, 10, -2 },
{ -81, 10, -2 },
{ 269, 10, -2 },
{ -31, 10, -2 },
{ 119, 10, -2 },
{ 219, 10, -2 },
{ 69, 10, -2 },
{ 2151, 10, -4 },
{ 2151, 10, -4 },
{ 1665, 10, -3 },
{ 1665, 10, -3 },
{ -27849, 10, -4 },
{ -27849, 10, -4 },
{ -1335, 10, -3 },
{ -1335, 10, -3 },
{ 12977, 10, -4 },
{ 6074, 10, -4 },
{ -169, 10, -2 },
{ 2151, 10, -4 },
{ 2151, 10, -4 },
{ -1335, 10, -3 },
{ -1335, 10, -3 },
{ -119, 10, -2 },
{ -1335, 10, -3 },
{ -1335, 10, -3 },
{ -331, 10, -2 },
{ -393, 10, -2 },
{ -331, 10, -2 },
{ 25, 10, -1 },
{ 6531, 10, -4 },
{ 15, 10, -1 },
{ 17269, 10, -4 },
{ -293, 10, -2 },
{ 331, 10, -2 },
{ -212, 10, -2 },
{ 1715, 10, -3 },
{ 1715, 10, -3 },
{ -9177, 10, -4 },
{ -2274, 10, -4 },
{ 331, 10, -2 },
{ -62, 10, -2 },
{ 6074, 10, -4 },
{ 12977, 10, -4 },
{ -2, 10, 0 },
{ 25, 10, -1 },
{ 1, 10, 0 }
},
style {
annotation {
wedge-up
},
aid1 {
10
},
aid2 {
3
}
}
}
}
}
},
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 { 436, 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 2
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 2
},
{
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 16
},
{
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 '00000371F07A30000000000000000000000000000000000000000000
00000000000000000000001E00100800000828E18006020002C002008800215210000000002000
000808810800080210120081000440000096009800031800000000000000000000000000000000
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 "(5Z,8Z,11Z,14Z)-N-[(1R)-2-hydroxy-1-methyl-ethyl]icosa-5,8
,11,14-tetraenamide"
},
{
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 "(5Z,8Z,11Z,14Z)-N-[(2R)-1-hydroxypropan-2-yl]eicosa-5,8,11
,14-tetraenamide"
},
{
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 "(5Z,8Z,11Z,14Z)-N-[(2R)-1-hydroxypropan-2-yl]icosa-5,8,11,14-tetraenamide"
},
{
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 "(5Z,8Z,11Z,14Z)-N-[(2R)-1-hydroxypropan-2-yl]icosa-5,8,11,
14-tetraenamide"
},
{
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 "(5Z,8Z,11Z,14Z)-N-[(2R)-1-oxidanylpropan-2-yl]icosa-5,8,11
,14-tetraenamide"
},
{
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 "(5Z,8Z,11Z,14Z)-N-[(1R)-2-hydroxy-1-methyl-ethyl]eicosa-5,
8,11,14-tetraenamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-1
7-18-19-20-23(26)24-22(2)21-25/h7-8,10-11,13-14,16-17,22,25H,3-6,9,12,15,18-21
H2,1-2H3,(H,24,26)/b8-7-,11-10-,14-13-,17-16-/t22-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "SQKRUBZPTNJQEM-FQPARAGTSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 58, 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 "361.298079487"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H39NO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "361.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(C)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H](C)CO"
},
{
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 { 493, 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 "361.298079487"
}
},
count {
heavy-atom 26,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 4,
bond-chiral-def 4,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}