PC-Compounds ::= {
{
id {
id cid 5283454
},
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
},
element {
o,
o,
n,
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,
2,
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,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
20,
20,
20,
22,
22,
22,
23,
23
},
aid2 {
21,
23,
62,
21,
22,
57,
5,
8,
24,
25,
10,
26,
27,
7,
9,
28,
29,
11,
30,
31,
12,
32,
33,
13,
34,
35,
14,
36,
37,
15,
38,
39,
16,
40,
41,
17,
42,
43,
18,
44,
45,
19,
46,
47,
21,
48,
49,
20,
50,
51,
19,
52,
53,
54,
55,
56,
23,
58,
59,
60,
61
},
order {
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,
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,
single
}
},
stereo {
planar {
left 18,
ltop 14,
lbottom 52,
right 19,
rtop 15,
rbottom 53,
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
},
conformers {
{
x {
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 5135, 10, -3 },
{ 94651, 10, -4 },
{ 103312, 10, -4 },
{ 155273, 10, -4 },
{ 146613, 10, -4 },
{ 85991, 10, -4 },
{ 155273, 10, -4 },
{ 111972, 10, -4 },
{ 146613, 10, -4 },
{ 77331, 10, -4 },
{ 163933, 10, -4 },
{ 120632, 10, -4 },
{ 137953, 10, -4 },
{ 68671, 10, -4 },
{ 163933, 10, -4 },
{ 129292, 10, -4 },
{ 137953, 10, -4 },
{ 172594, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 90666, 10, -4 },
{ 98637, 10, -4 },
{ 107297, 10, -4 },
{ 99326, 10, -4 },
{ 157394, 10, -4 },
{ 161379, 10, -4 },
{ 144492, 10, -4 },
{ 140507, 10, -4 },
{ 89976, 10, -4 },
{ 82006, 10, -4 },
{ 153153, 10, -4 },
{ 149167, 10, -4 },
{ 107987, 10, -4 },
{ 115957, 10, -4 },
{ 148733, 10, -4 },
{ 152719, 10, -4 },
{ 73346, 10, -4 },
{ 81316, 10, -4 },
{ 166054, 10, -4 },
{ 170039, 10, -4 },
{ 124617, 10, -4 },
{ 116647, 10, -4 },
{ 135832, 10, -4 },
{ 131847, 10, -4 },
{ 72656, 10, -4 },
{ 64685, 10, -4 },
{ 161813, 10, -4 },
{ 157828, 10, -4 },
{ 129292, 10, -4 },
{ 143322, 10, -4 },
{ 175694, 10, -4 },
{ 177963, 10, -4 },
{ 169494, 10, -4 },
{ 5135, 10, -3 },
{ 38705, 10, -4 },
{ 46675, 10, -4 },
{ 38015, 10, -4 },
{ 30044, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -375, 10, -2 },
{ -275, 10, -2 },
{ -225, 10, -2 },
{ -275, 10, -2 },
{ -225, 10, -2 },
{ 75, 10, -2 },
{ 25, 10, -2 },
{ -225, 10, -2 },
{ 175, 10, -2 },
{ -275, 10, -2 },
{ -75, 10, -2 },
{ -275, 10, -2 },
{ 225, 10, -2 },
{ -225, 10, -2 },
{ -125, 10, -2 },
{ -225, 10, -2 },
{ 325, 10, -2 },
{ -275, 10, -2 },
{ -225, 10, -2 },
{ 375, 10, -2 },
{ -275, 10, -2 },
{ -275, 10, -2 },
{ -225, 10, -2 },
{ -3225, 10, -3 },
{ -3225, 10, -3 },
{ -1775, 10, -3 },
{ -1775, 10, -3 },
{ 1674, 10, -4 },
{ 8577, 10, -4 },
{ 8326, 10, -4 },
{ 1423, 10, -4 },
{ -1775, 10, -3 },
{ -1775, 10, -3 },
{ 23326, 10, -4 },
{ 16423, 10, -4 },
{ -3225, 10, -3 },
{ -3225, 10, -3 },
{ -13326, 10, -4 },
{ -6423, 10, -4 },
{ -3225, 10, -3 },
{ -3225, 10, -3 },
{ 16674, 10, -4 },
{ 23577, 10, -4 },
{ -1775, 10, -3 },
{ -1775, 10, -3 },
{ -6674, 10, -4 },
{ -13577, 10, -4 },
{ -1775, 10, -3 },
{ -1775, 10, -3 },
{ 38326, 10, -4 },
{ 31423, 10, -4 },
{ -337, 10, -2 },
{ -256, 10, -2 },
{ 32131, 10, -4 },
{ 406, 10, -2 },
{ 42869, 10, -4 },
{ -163, 10, -2 },
{ -3225, 10, -3 },
{ -3225, 10, -3 },
{ -1775, 10, -3 },
{ -1775, 10, -3 },
{ -244, 10, -2 }
}
}
}
}
},
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 { 277, 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 17
},
{
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
00000000000000000000001E00100800000800E18006020002C002008800215210000000002000
000808810800080210120081000400000096009800031888808000000000000000000000000000
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 "(Z)-N-(2-hydroxyethyl)octadec-9-enamide"
},
{
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 "(Z)-N-(2-hydroxyethyl)-9-octadecenamide"
},
{
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 "(Z)-N-(2-hydroxyethyl)octadec-9-enamide"
},
{
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 "(Z)-N-(2-hydroxyethyl)octadec-9-enamide"
},
{
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 "(Z)-N-(2-hydroxyethyl)octadec-9-enamide"
},
{
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 "(Z)-N-(2-hydroxyethyl)octadec-9-enamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16
-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BOWVQLFMWHZBEF-KTKRTIGZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 63, 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 "325.298079487"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H39NO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "325.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCCCCC=CCCCCCCCC(=O)NCCO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCCCC/C=C\CCCCCCCC(=O)NCCO"
},
{
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 "325.298079487"
}
},
count {
heavy-atom 23,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}