PC-Compounds ::= {
{
id {
id cid 56597771
},
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,
66,
67,
68,
69,
70,
71,
72
},
element {
o,
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
4,
5,
5,
5,
5,
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,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
24,
24,
25,
25,
26,
26,
26,
27,
27,
27
},
aid2 {
24,
27,
25,
69,
23,
17,
23,
26,
6,
7,
28,
29,
8,
30,
31,
9,
32,
33,
10,
34,
35,
11,
36,
37,
12,
38,
39,
13,
40,
41,
14,
42,
43,
15,
44,
45,
16,
46,
47,
18,
48,
49,
21,
50,
51,
24,
25,
52,
22,
53,
20,
22,
54,
55,
23,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
70,
71,
72
},
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,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 4,
top 24,
bottom 25,
below 52,
parity clockwise,
type tetrahedral
},
planar {
left 18,
ltop 15,
lbottom 53,
right 22,
rtop 61,
rbottom 19,
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,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72
},
conformers {
{
x {
{ 201865, 10, -4 },
{ 193205, 10, -4 },
{ 167224, 10, -4 },
{ 175885, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 97942, 10, -4 },
{ 54641, 10, -4 },
{ 106603, 10, -4 },
{ 45981, 10, -4 },
{ 115263, 10, -4 },
{ 3732, 10, -3 },
{ 123923, 10, -4 },
{ 2866, 10, -3 },
{ 184545, 10, -4 },
{ 132583, 10, -4 },
{ 149904, 10, -4 },
{ 158564, 10, -4 },
{ 2, 10, 0 },
{ 141244, 10, -4 },
{ 167224, 10, -4 },
{ 193205, 10, -4 },
{ 184545, 10, -4 },
{ 175885, 10, -4 },
{ 210526, 10, -4 },
{ 84607, 10, -4 },
{ 76636, 10, -4 },
{ 67976, 10, -4 },
{ 75947, 10, -4 },
{ 85297, 10, -4 },
{ 93267, 10, -4 },
{ 67287, 10, -4 },
{ 59316, 10, -4 },
{ 101928, 10, -4 },
{ 93957, 10, -4 },
{ 50656, 10, -4 },
{ 58626, 10, -4 },
{ 102617, 10, -4 },
{ 110588, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 119248, 10, -4 },
{ 111278, 10, -4 },
{ 33335, 10, -4 },
{ 41306, 10, -4 },
{ 119938, 10, -4 },
{ 127908, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 184545, 10, -4 },
{ 132583, 10, -4 },
{ 153889, 10, -4 },
{ 145919, 10, -4 },
{ 154579, 10, -4 },
{ 162549, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 141244, 10, -4 },
{ 18922, 10, -3 },
{ 19719, 10, -3 },
{ 182424, 10, -4 },
{ 178439, 10, -4 },
{ 169685, 10, -4 },
{ 175885, 10, -4 },
{ 182085, 10, -4 },
{ 193205, 10, -4 },
{ 207426, 10, -4 },
{ 215895, 10, -4 },
{ 213626, 10, -4 }
},
y {
{ -31, 10, -2 },
{ 119, 10, -2 },
{ 69, 10, -2 },
{ -81, 10, -2 },
{ -31, 10, -2 },
{ -81, 10, -2 },
{ -81, 10, -2 },
{ -31, 10, -2 },
{ -31, 10, -2 },
{ -81, 10, -2 },
{ -81, 10, -2 },
{ -31, 10, -2 },
{ -31, 10, -2 },
{ -81, 10, -2 },
{ -81, 10, -2 },
{ -31, 10, -2 },
{ -31, 10, -2 },
{ -31, 10, -2 },
{ -31, 10, -2 },
{ -81, 10, -2 },
{ -81, 10, -2 },
{ -81, 10, -2 },
{ -31, 10, -2 },
{ -81, 10, -2 },
{ 69, 10, -2 },
{ -181, 10, -2 },
{ -81, 10, -2 },
{ 1649, 10, -4 },
{ 1649, 10, -4 },
{ -1285, 10, -3 },
{ -1285, 10, -3 },
{ -1285, 10, -3 },
{ -1285, 10, -3 },
{ 1649, 10, -4 },
{ 1649, 10, -4 },
{ 1649, 10, -4 },
{ 1649, 10, -4 },
{ -1285, 10, -3 },
{ -1285, 10, -3 },
{ -1285, 10, -3 },
{ -1285, 10, -3 },
{ 1649, 10, -4 },
{ 1649, 10, -4 },
{ 1649, 10, -4 },
{ 1649, 10, -4 },
{ -1285, 10, -3 },
{ -1285, 10, -3 },
{ -1285, 10, -3 },
{ -1285, 10, -3 },
{ 1649, 10, -4 },
{ 1649, 10, -4 },
{ -93, 10, -2 },
{ 31, 10, -2 },
{ 1649, 10, -4 },
{ 1649, 10, -4 },
{ -1285, 10, -3 },
{ -1285, 10, -3 },
{ -2731, 10, -4 },
{ -112, 10, -2 },
{ -13469, 10, -4 },
{ -143, 10, -2 },
{ -1285, 10, -3 },
{ -1285, 10, -3 },
{ 12726, 10, -4 },
{ 5823, 10, -4 },
{ -181, 10, -2 },
{ -243, 10, -2 },
{ -181, 10, -2 },
{ 181, 10, -2 },
{ -13469, 10, -4 },
{ -112, 10, -2 },
{ -2731, 10, -4 }
},
style {
annotation {
wedge-down
},
aid1 {
17
},
aid2 {
4
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.02.08"
},
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 { 358, 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 3
},
{
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 19
},
{
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 '00000371F07A30000000000000000000000000000000000000000000
00000000000000000000001E00000800000828E180060200030006008800215210000000002000
000808010800080210120081000540000186009800030080800000000000000000000000000000
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 "(E)-N-[(1R)-1-(hydroxymethyl)-2-methoxy-ethyl]-N-methyl-oc
tadec-4-enamide"
},
{
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 "(E)-N-[(2R)-1-hydroxy-3-methoxypropan-2-yl]-N-methyl-4-oct
adecenamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-N-[(2R)-1-hydroxy-3-methoxypropan
-2-yl]-N-methyloctadec-4-enamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-N-[(2R)-1-hydroxy-3-methoxypropan-2-yl]-N-methyloctade
c-4-enamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-N-[(2R)-1-methoxy-3-oxidanyl-propan-2-yl]-N-methyl-oct
adec-4-enamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-N-[(1R)-2-hydroxy-1-(methoxymethyl)ethyl]-N-methyl-oct
adec-4-enamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C23H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-
18-19-23(26)24(2)22(20-25)21-27-3/h16-17,22,25H,4-15,18-21H2,1-3H3/b17-16+/t22
-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "CJAVPRNATZCNLN-NBRGKURFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 66, 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 "383.33994430"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C23H45NO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "383.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCCCCCCCC=CCCC(=O)N(C)C(CO)COC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCCCCCCC/C=C/CCC(=O)N(C)[C@H](CO)COC"
},
{
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 { 498, 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 "383.33994430"
}
},
count {
heavy-atom 27,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}