PC-Compounds ::= {
{
id {
id cid 69226318
},
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
},
element {
o,
o,
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,
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,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
13,
13,
13,
14,
15,
16,
17,
17,
18,
18,
18,
19,
20,
20,
21,
21,
22,
23,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28
},
aid2 {
12,
25,
15,
26,
14,
22,
27,
23,
28,
8,
13,
14,
8,
9,
29,
30,
31,
32,
10,
11,
12,
33,
16,
34,
15,
35,
36,
37,
17,
16,
38,
19,
39,
19,
20,
21,
40,
22,
41,
24,
42,
23,
24,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 17,
ltop 14,
lbottom 39,
right 19,
rtop 18,
rbottom 40,
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
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 97942, 10, -4 },
{ 115263, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 106603, 10, -4 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 89282, 10, -4 },
{ 123923, 10, -4 },
{ 69407, 10, -4 },
{ 65422, 10, -4 },
{ 57196, 10, -4 },
{ 61181, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 83722, 10, -4 },
{ 85991, 10, -4 },
{ 77522, 10, -4 },
{ 31951, 10, -4 },
{ 85991, 10, -4 },
{ 75252, 10, -4 },
{ 83913, 10, -4 },
{ 97942, 10, -4 },
{ 111972, 10, -4 },
{ 57741, 10, -4 },
{ 6001, 10, -3 },
{ 51541, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 86182, 10, -4 },
{ 83913, 10, -4 },
{ 92382, 10, -4 },
{ 127023, 10, -4 },
{ 129292, 10, -4 },
{ 120823, 10, -4 }
},
y {
{ 5, 10, 0 },
{ 4, 10, 0 },
{ -1, 10, 0 },
{ -5, 10, 0 },
{ -4, 10, 0 },
{ 5, 10, -1 },
{ 2, 10, 0 },
{ 1, 10, 0 },
{ 25, 10, -1 },
{ 35, 10, -1 },
{ 2, 10, 0 },
{ 4, 10, 0 },
{ 1, 10, 0 },
{ -5, 10, -1 },
{ 35, 10, -1 },
{ 25, 10, -1 },
{ -1, 10, 0 },
{ -25, 10, -1 },
{ -2, 10, 0 },
{ -35, 10, -1 },
{ -2, 10, 0 },
{ -4, 10, 0 },
{ -35, 10, -1 },
{ -25, 10, -1 },
{ 55, 10, -1 },
{ 35, 10, -1 },
{ -55, 10, -1 },
{ -35, 10, -1 },
{ 18923, 10, -4 },
{ 25826, 10, -4 },
{ 11077, 10, -4 },
{ 4174, 10, -4 },
{ 381, 10, -2 },
{ 138, 10, -2 },
{ 4631, 10, -4 },
{ 131, 10, -2 },
{ 15369, 10, -4 },
{ 219, 10, -2 },
{ -69, 10, -2 },
{ -231, 10, -2 },
{ -381, 10, -2 },
{ -138, 10, -2 },
{ -219, 10, -2 },
{ 49631, 10, -4 },
{ 581, 10, -2 },
{ 60369, 10, -4 },
{ 40369, 10, -4 },
{ 319, 10, -2 },
{ 29631, 10, -4 },
{ -49631, 10, -4 },
{ -581, 10, -2 },
{ -60369, 10, -4 },
{ -40369, 10, -4 },
{ -319, 10, -2 },
{ -29631, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
crossed,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
11,
12,
15,
17,
18,
18,
20,
21,
22,
23
},
aid2 {
10,
11,
12,
16,
15,
16,
19,
20,
21,
22,
24,
23,
24
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 497, 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 5
},
{
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 '00000371E07A38000000000000000000000000000000000000003060
00000000000000014000001E00000000000C04C198063206830004008802215210008208002020
000888000E88C80D262284B11B84302224C6118AA98790D0B20E20000100000040004000020000
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 "3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N
-methyl-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 "3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N
-methyl-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 "3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)e
thyl]-N-methylprop-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 "3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N
-methylprop-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 "3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N
-methyl-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 "3-(3,4-dimethoxyphenyl)-N-homoveratryl-N-methyl-acrylamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C22H27NO5/c1-23(13-12-17-7-10-19(26-3)21(15-17)28
-5)22(24)11-8-16-6-9-18(25-2)20(14-16)27-4/h6-11,14-15H,12-13H2,1-5H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "DRJAASQJXDFHGW-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 36, 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 "385.18892296"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H27NO5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "385.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(CCC1=CC(=C(C=C1)OC)OC)C(=O)C=CC2=CC(=C(C=C2)OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(CCC1=CC(=C(C=C1)OC)OC)C(=O)C=CC2=CC(=C(C=C2)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 { 572, 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 "385.18892296"
}
},
count {
heavy-atom 28,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 0,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}