PC-Compounds ::= {
{
id {
id cid 60592246
},
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
},
element {
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
13,
13,
13,
14,
14,
15,
16,
16,
17,
18,
19,
19,
20,
20,
20,
21,
21,
21
},
aid2 {
8,
15,
20,
17,
21,
5,
6,
8,
7,
22,
23,
9,
24,
25,
13,
19,
10,
26,
27,
28,
12,
29,
12,
14,
16,
30,
31,
32,
33,
15,
34,
17,
18,
35,
18,
36,
37,
38,
39,
40,
41,
42,
43,
44
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 10,
ltop 8,
lbottom 29,
right 12,
rtop 30,
rbottom 11,
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
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 61181, 10, -4 },
{ 57196, 10, -4 },
{ 67976, 10, -4 },
{ 75947, 10, -4 },
{ 83722, 10, -4 },
{ 85991, 10, -4 },
{ 77522, 10, -4 },
{ 6001, 10, -3 },
{ 40611, 10, -4 },
{ 78162, 10, -4 },
{ 71962, 10, -4 },
{ 65762, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 80622, 10, -4 },
{ 85991, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 51541, 10, -4 },
{ 6001, 10, -3 },
{ 57741, 10, -4 }
},
y {
{ 2, 10, 0 },
{ -3, 10, 0 },
{ -4, 10, 0 },
{ 2, 10, 0 },
{ 3, 10, 0 },
{ 15, 10, -1 },
{ 35, 10, -1 },
{ 15, 10, -1 },
{ 2, 10, 0 },
{ 5, 10, -1 },
{ -1, 10, 0 },
{ 0, 10, 0 },
{ 45, 10, -1 },
{ -15, 10, -1 },
{ -25, 10, -1 },
{ -15, 10, -1 },
{ -3, 10, 0 },
{ -25, 10, -1 },
{ 3, 10, 0 },
{ -25, 10, -1 },
{ -45, 10, -1 },
{ 35826, 10, -4 },
{ 28923, 10, -4 },
{ 1025, 10, -3 },
{ 1025, 10, -3 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 25369, 10, -4 },
{ 19, 10, -2 },
{ 31, 10, -2 },
{ 45, 10, -1 },
{ 512, 10, -2 },
{ 45, 10, -1 },
{ -119, 10, -2 },
{ -119, 10, -2 },
{ -281, 10, -2 },
{ 238, 10, -2 },
{ 331, 10, -2 },
{ -19631, 10, -4 },
{ -219, 10, -2 },
{ -30369, 10, -4 },
{ -50369, 10, -4 },
{ -481, 10, -2 },
{ -39631, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
11,
14,
15,
16,
17
},
aid2 {
14,
16,
15,
17,
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 { 378, 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 7
},
{
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
00000000000000010000001E00000000000C04C198063206830004008802215210008208002020
000888000E88C80D262284311A84302224C6118AA98780C0100E20000100000040004000020000
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-dimethoxyphenyl)-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-dimethoxyphenyl)-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-dimethoxyphenyl)-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-dimethoxyphenyl)-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-dimethoxyphenyl)-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-dimethoxyphenyl)-N-ethyl-N-(2-methylallyl)acryl
amide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C17H23NO3/c1-6-18(12-13(2)3)17(19)10-8-14-7-9-15(
20-4)16(11-14)21-5/h7-11H,2,6,12H2,1,3-5H3/b10-8+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "JSQBMZDTPKTBSD-CSKARUKUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 34, 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 "289.16779360"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C17H23NO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "289.4"
},
{
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)OC)OC"
},
{
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)OC)OC"
},
{
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 "289.16779360"
}
},
count {
heavy-atom 21,
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
}
}
}