PC-Compounds ::= {
{
id {
id cid 71672
},
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,
73,
74,
75,
76,
77,
78,
79
},
element {
o,
o,
o,
o,
n,
n,
n,
n,
c,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
14,
14,
14,
15,
15,
15,
16,
16,
16,
18,
18,
18,
19,
20,
20,
20,
21,
21,
21,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
32,
33,
33,
33
},
aid2 {
13,
17,
19,
22,
9,
12,
19,
11,
18,
22,
13,
24,
25,
17,
27,
28,
10,
13,
34,
16,
35,
36,
14,
17,
37,
15,
38,
39,
20,
40,
41,
21,
42,
43,
44,
45,
46,
23,
47,
48,
26,
49,
50,
51,
52,
53,
54,
29,
55,
56,
57,
58,
59,
60,
61,
62,
63,
30,
64,
65,
66,
67,
68,
69,
70,
31,
71,
32,
72,
33,
73,
74,
75,
76,
77,
78,
79
},
order {
double,
double,
double,
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,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 5,
top 10,
bottom 13,
below 34,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 6,
top 14,
bottom 17,
below 37,
parity any,
type tetrahedral
},
planar {
left 26,
ltop 19,
lbottom 64,
right 30,
rtop 32,
rbottom 72,
parity any,
type planar
},
planar {
left 29,
ltop 22,
lbottom 71,
right 31,
rtop 33,
rbottom 73,
parity any,
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,
73,
74,
75,
76,
77,
78,
79
},
conformers {
{
x {
{ 2269, 10, -3 },
{ 2269, 10, -3 },
{ 48671, 10, -4 },
{ 48671, 10, -4 },
{ 4001, 10, -3 },
{ 4001, 10, -3 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 3135, 10, -3 },
{ 3135, 10, -3 },
{ 3135, 10, -3 },
{ 4001, 10, -3 },
{ 2269, 10, -3 },
{ 3135, 10, -3 },
{ 48671, 10, -4 },
{ 2269, 10, -3 },
{ 2269, 10, -3 },
{ 4001, 10, -3 },
{ 48671, 10, -4 },
{ 2269, 10, -3 },
{ 48671, 10, -4 },
{ 48671, 10, -4 },
{ 48671, 10, -4 },
{ 5369, 10, -4 },
{ 1403, 10, -3 },
{ 57331, 10, -4 },
{ 5369, 10, -4 },
{ 1403, 10, -3 },
{ 57331, 10, -4 },
{ 65991, 10, -4 },
{ 65991, 10, -4 },
{ 74651, 10, -4 },
{ 74651, 10, -4 },
{ 3135, 10, -3 },
{ 33471, 10, -4 },
{ 37456, 10, -4 },
{ 3672, 10, -3 },
{ 3789, 10, -3 },
{ 33905, 10, -4 },
{ 33471, 10, -4 },
{ 37456, 10, -4 },
{ 50791, 10, -4 },
{ 54776, 10, -4 },
{ 1959, 10, -3 },
{ 1732, 10, -3 },
{ 2579, 10, -3 },
{ 3789, 10, -3 },
{ 33905, 10, -4 },
{ 1959, 10, -3 },
{ 1732, 10, -3 },
{ 2579, 10, -3 },
{ 54871, 10, -4 },
{ 48671, 10, -4 },
{ 42471, 10, -4 },
{ 51771, 10, -4 },
{ 5404, 10, -3 },
{ 45571, 10, -4 },
{ 8469, 10, -4 },
{ 0, 10, 0 },
{ 2269, 10, -4 },
{ 783, 10, -3 },
{ 1403, 10, -3 },
{ 2023, 10, -3 },
{ 57331, 10, -4 },
{ 8469, 10, -4 },
{ 0, 10, 0 },
{ 2269, 10, -4 },
{ 783, 10, -3 },
{ 1403, 10, -3 },
{ 2023, 10, -3 },
{ 57331, 10, -4 },
{ 65991, 10, -4 },
{ 65991, 10, -4 },
{ 77751, 10, -4 },
{ 80021, 10, -4 },
{ 71551, 10, -4 },
{ 77751, 10, -4 },
{ 80021, 10, -4 },
{ 71551, 10, -4 }
},
y {
{ 35369, 10, -4 },
{ 111939, 10, -4 },
{ 10369, 10, -4 },
{ 86939, 10, -4 },
{ 25369, 10, -4 },
{ 101939, 10, -4 },
{ 20369, 10, -4 },
{ 96939, 10, -4 },
{ 20369, 10, -4 },
{ 10369, 10, -4 },
{ 96939, 10, -4 },
{ 35369, 10, -4 },
{ 25369, 10, -4 },
{ 86939, 10, -4 },
{ 40369, 10, -4 },
{ 5369, 10, -4 },
{ 101939, 10, -4 },
{ 111939, 10, -4 },
{ 20369, 10, -4 },
{ 81939, 10, -4 },
{ 50369, 10, -4 },
{ 96939, 10, -4 },
{ 116939, 10, -4 },
{ 25369, 10, -4 },
{ 10369, 10, -4 },
{ 25369, 10, -4 },
{ 101939, 10, -4 },
{ 86939, 10, -4 },
{ 101939, 10, -4 },
{ 20369, 10, -4 },
{ 96939, 10, -4 },
{ 25369, 10, -4 },
{ 101939, 10, -4 },
{ 26569, 10, -4 },
{ 4543, 10, -4 },
{ 11446, 10, -4 },
{ 93839, 10, -4 },
{ 41195, 10, -4 },
{ 34293, 10, -4 },
{ 81113, 10, -4 },
{ 88015, 10, -4 },
{ 34543, 10, -4 },
{ 41446, 10, -4 },
{ 10739, 10, -4 },
{ 2269, 10, -4 },
{ 0, 10, 0 },
{ 117765, 10, -4 },
{ 110862, 10, -4 },
{ 87308, 10, -4 },
{ 78839, 10, -4 },
{ 76569, 10, -4 },
{ 50369, 10, -4 },
{ 56569, 10, -4 },
{ 50369, 10, -4 },
{ 111569, 10, -4 },
{ 120039, 10, -4 },
{ 122308, 10, -4 },
{ 30739, 10, -4 },
{ 28469, 10, -4 },
{ 2, 10, 0 },
{ 10369, 10, -4 },
{ 4169, 10, -4 },
{ 10369, 10, -4 },
{ 31569, 10, -4 },
{ 107308, 10, -4 },
{ 105039, 10, -4 },
{ 96569, 10, -4 },
{ 86939, 10, -4 },
{ 80739, 10, -4 },
{ 86939, 10, -4 },
{ 108139, 10, -4 },
{ 14169, 10, -4 },
{ 90739, 10, -4 },
{ 2, 10, 0 },
{ 28469, 10, -4 },
{ 30739, 10, -4 },
{ 96569, 10, -4 },
{ 105039, 10, -4 },
{ 107308, 10, -4 }
},
style {
annotation {
wavy,
wavy,
crossed,
crossed
},
aid1 {
9,
11,
26,
29
},
aid2 {
10,
14,
30,
31
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 557, 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 4
},
{
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 0
},
{
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 11
},
{
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 '00000371F07BB8000000000000000000000000000000000000000000
00000000000000000000001E00000000000828C180040200030000008800215210008000000000
000808018800400040100081201400000006008001800000000000000000000000000000000000
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 "2-[but-2-enoyl(ethyl)amino]-N,N-dimethyl-butanamide;2-[but
-2-enoyl(propyl)amino]-N,N-dimethyl-butanamide"
},
{
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 "N,N-dimethyl-2-[1-oxobut-2-enyl(propyl)amino]butanamide;2-
[ethyl(1-oxobut-2-enyl)amino]-N,N-dimethylbutanamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[but-2-enoyl(ethyl)amino]-N,N-dimethylbuta
namide;2-[but-2-enoyl(propyl)amino]-N,N-dimethylbutanamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[but-2-enoyl(ethyl)amino]-N,N-dimethylbutanamide;2-[but-
2-enoyl(propyl)amino]-N,N-dimethylbutanamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[but-2-enoyl(ethyl)amino]-N,N-dimethyl-butanamide;2-[but
-2-enoyl(propyl)amino]-N,N-dimethyl-butanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[but-2-enoyl(ethyl)amino]-N,N-dimethyl-butyramide;2-[but
-2-enoyl(propyl)amino]-N,N-dimethyl-butyramide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C13H24N2O2.C12H22N2O2/c1-6-9-12(16)15(10-7-2)11(8
-3)13(17)14(4)5;1-6-9-11(15)14(8-3)10(7-2)12(16)13(4)5/h6,9,11H,7-8,10H2,1-5H3
;6,9-10H,7-8H2,1-5H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "ZDHWSRRZUPRQBD-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "466.35190596"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C25H46N4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "466.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCN(C(CC)C(=O)N(C)C)C(=O)C=CC.CCC(C(=O)N(C)C)N(CC)C(=O)C=
CC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCN(C(CC)C(=O)N(C)C)C(=O)C=CC.CCC(C(=O)N(C)C)N(CC)C(=O)C=
CC"
},
{
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 { 812, 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 "466.35190596"
}
},
count {
heavy-atom 33,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 2,
bond-chiral-def 0,
bond-chiral-undef 2,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}