PC-Compounds ::= {
{
id {
id cid 60592337
},
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,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
14,
15,
16,
16,
17,
17,
17,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23
},
aid2 {
12,
20,
15,
21,
7,
5,
6,
7,
8,
24,
25,
10,
26,
27,
11,
17,
19,
13,
14,
16,
28,
29,
30,
13,
31,
14,
15,
33,
32,
18,
18,
34,
36,
37,
38,
35,
39,
40,
22,
41,
42,
23,
43,
44,
45,
46,
47,
48,
49,
50
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 11,
ltop 7,
lbottom 31,
right 13,
rtop 33,
rbottom 9,
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 {
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 63301, 10, -4 },
{ 69841, 10, -4 },
{ 65856, 10, -4 },
{ 76636, 10, -4 },
{ 84607, 10, -4 },
{ 92382, 10, -4 },
{ 94651, 10, -4 },
{ 86182, 10, -4 },
{ 68671, 10, -4 },
{ 40611, 10, -4 },
{ 49272, 10, -4 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 86822, 10, -4 },
{ 80622, 10, -4 },
{ 74422, 10, -4 },
{ 89282, 10, -4 },
{ 94651, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 69407, 10, -4 },
{ 65422, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 57101, 10, -4 },
{ 63301, 10, -4 },
{ 69501, 10, -4 }
},
y {
{ -25, 10, -1 },
{ -35, 10, -1 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 35, 10, -1 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 4, 10, 0 },
{ -5, 10, -1 },
{ 25, 10, -1 },
{ 1, 10, 0 },
{ -2, 10, 0 },
{ 5, 10, -1 },
{ -1, 10, 0 },
{ -25, 10, -1 },
{ -1, 10, 0 },
{ 5, 10, 0 },
{ -2, 10, 0 },
{ 35, 10, -1 },
{ -2, 10, 0 },
{ -4, 10, 0 },
{ -25, 10, -1 },
{ -5, 10, 0 },
{ 40826, 10, -4 },
{ 33923, 10, -4 },
{ 1525, 10, -3 },
{ 1525, 10, -3 },
{ 19631, 10, -4 },
{ 281, 10, -2 },
{ 30369, 10, -4 },
{ 69, 10, -2 },
{ -69, 10, -2 },
{ 81, 10, -2 },
{ -69, 10, -2 },
{ -231, 10, -2 },
{ 5, 10, 0 },
{ 562, 10, -2 },
{ 5, 10, 0 },
{ 288, 10, -2 },
{ 381, 10, -2 },
{ -1525, 10, -3 },
{ -1525, 10, -3 },
{ -41077, 10, -4 },
{ -34174, 10, -4 },
{ -19631, 10, -4 },
{ -281, 10, -2 },
{ -30369, 10, -4 },
{ -5, 10, 0 },
{ -562, 10, -2 },
{ -5, 10, 0 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
12,
12,
15,
16
},
aid2 {
14,
16,
14,
15,
18,
18
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 405, 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 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 9
},
{
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 '00000371E07A30000000000000000000000000000000000000003000
00000000000000010000001E00000000000C04E198063206830004008802215210008208002020
000888000E88C80D262284311A863822A4C6118AA98780C0100E20000100000040004000020000
008000000000000000'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)-3-(3,4-diethoxyphenyl)-N-ethyl-N-(2-methylallyl)prop-2
-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)-3-(3,4-diethoxyphenyl)-N-ethyl-N-(2-methylprop-2-enyl)
-2-propenamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-3-(3,4-diethoxyphenyl)-N-ethyl-N-
(2-methylprop-2-enyl)prop-2-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)-3-(3,4-diethoxyphenyl)-N-ethyl-N-(2-methylprop-2-enyl)
prop-2-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)-3-(3,4-diethoxyphenyl)-N-ethyl-N-(2-methylprop-2-enyl)
prop-2-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)-3-(3,4-diethoxyphenyl)-N-ethyl-N-(2-methylallyl)acryla
mide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C19H27NO3/c1-6-20(14-15(4)5)19(21)12-10-16-9-11-1
7(22-7-2)18(13-16)23-8-3/h9-13H,4,6-8,14H2,1-3,5H3/b12-10+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "LFRAJQLJBPMTSW-ZRDIBKRKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 41, 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 "317.19909372"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C19H27NO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "317.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCN(CC(=C)C)C(=O)C=CC1=CC(=C(C=C1)OCC)OCC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCN(CC(=C)C)C(=O)/C=C/C1=CC(=C(C=C1)OCC)OCC"
},
{
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 { 388, 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 "317.19909372"
}
},
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
}
}
}