PC-Compounds ::= {
{
id {
id cid 70120410
},
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
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
8,
9,
10,
10,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28,
29,
29,
29,
30,
30,
31,
31,
32,
33,
35,
35,
35,
36,
36,
36,
37,
37,
37
},
aid2 {
16,
29,
17,
32,
35,
33,
36,
34,
37,
7,
12,
17,
9,
10,
9,
11,
38,
39,
15,
11,
13,
14,
19,
40,
41,
16,
42,
18,
43,
44,
45,
46,
18,
20,
47,
21,
22,
23,
24,
26,
48,
27,
49,
25,
50,
51,
52,
53,
30,
31,
28,
54,
28,
55,
56,
57,
58,
59,
33,
60,
32,
61,
34,
34,
62,
63,
64,
65,
66,
67,
68,
69,
70
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 20,
ltop 17,
lbottom 24,
right 23,
rtop 25,
rbottom 50,
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
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 80102, 10, -4 },
{ 120326, 10, -4 },
{ 125206, 10, -4 },
{ 132666, 10, -4 },
{ 6721, 10, -3 },
{ 64103, 10, -4 },
{ 64103, 10, -4 },
{ 69939, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 60531, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 776, 10, -2 },
{ 3732, 10, -3 },
{ 76995, 10, -4 },
{ 3732, 10, -3 },
{ 63638, 10, -4 },
{ 86895, 10, -4 },
{ 5696, 10, -3 },
{ 73423, 10, -4 },
{ 93065, 10, -4 },
{ 90625, 10, -4 },
{ 102966, 10, -4 },
{ 60066, 10, -4 },
{ 7653, 10, -3 },
{ 69851, 10, -4 },
{ 2, 10, 0 },
{ 109136, 10, -4 },
{ 106696, 10, -4 },
{ 116596, 10, -4 },
{ 119036, 10, -4 },
{ 122766, 10, -4 },
{ 130226, 10, -4 },
{ 121476, 10, -4 },
{ 138837, 10, -4 },
{ 61593, 10, -4 },
{ 69477, 10, -4 },
{ 55062, 10, -4 },
{ 56706, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 73614, 10, -4 },
{ 82349, 10, -4 },
{ 81585, 10, -4 },
{ 31951, 10, -4 },
{ 50893, 10, -4 },
{ 77564, 10, -4 },
{ 90753, 10, -4 },
{ 84873, 10, -4 },
{ 92938, 10, -4 },
{ 96378, 10, -4 },
{ 55926, 10, -4 },
{ 82596, 10, -4 },
{ 71777, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 106823, 10, -4 },
{ 10287, 10, -3 },
{ 129353, 10, -4 },
{ 136364, 10, -4 },
{ 1311, 10, -2 },
{ 127229, 10, -4 },
{ 119164, 10, -4 },
{ 115724, 10, -4 },
{ 143716, 10, -4 },
{ 142662, 10, -4 },
{ 133958, 10, -4 }
},
y {
{ -11756, 10, -4 },
{ 7364, 10, -4 },
{ -17055, 10, -4 },
{ 17241, 10, -4 },
{ -1316, 10, -4 },
{ -4203, 10, -4 },
{ -13708, 10, -4 },
{ -29803, 10, -4 },
{ -21756, 10, -4 },
{ -16756, 10, -4 },
{ -26756, 10, -4 },
{ 324, 10, -3 },
{ -11756, 10, -4 },
{ -31756, 10, -4 },
{ -28184, 10, -4 },
{ -16756, 10, -4 },
{ -2141, 10, -4 },
{ -26756, 10, -4 },
{ 12745, 10, -4 },
{ -355, 10, -3 },
{ 20188, 10, -4 },
{ 14807, 10, -4 },
{ 432, 10, -3 },
{ -12828, 10, -4 },
{ 2911, 10, -4 },
{ 29693, 10, -4 },
{ 24313, 10, -4 },
{ 31756, 10, -4 },
{ -16756, 10, -4 },
{ 1078, 10, -3 },
{ -6367, 10, -4 },
{ -7776, 10, -4 },
{ 9371, 10, -4 },
{ 93, 10, -4 },
{ -18464, 10, -4 },
{ 26519, 10, -4 },
{ 6554, 10, -4 },
{ -35472, 10, -4 },
{ -32895, 10, -4 },
{ 616, 10, -3 },
{ -1639, 10, -4 },
{ -5556, 10, -4 },
{ -37956, 10, -4 },
{ -32933, 10, -4 },
{ -32169, 10, -4 },
{ -23434, 10, -4 },
{ -29856, 10, -4 },
{ 1891, 10, -3 },
{ 10193, 10, -4 },
{ 10072, 10, -4 },
{ -15141, 10, -4 },
{ -18581, 10, -4 },
{ -10515, 10, -4 },
{ 34308, 10, -4 },
{ 25591, 10, -4 },
{ 37649, 10, -4 },
{ -11386, 10, -4 },
{ -19856, 10, -4 },
{ -22125, 10, -4 },
{ 16533, 10, -4 },
{ -11246, 10, -4 },
{ -24602, 10, -4 },
{ -19337, 10, -4 },
{ -12325, 10, -4 },
{ 28832, 10, -4 },
{ 32272, 10, -4 },
{ 24207, 10, -4 },
{ 2728, 10, -4 },
{ 11433, 10, -4 },
{ 10379, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
crossed,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
11,
13,
14,
16,
19,
19,
20,
21,
22,
25,
25,
26,
27,
30,
31,
32,
33
},
aid2 {
11,
13,
14,
16,
18,
18,
21,
22,
23,
26,
27,
30,
31,
28,
28,
33,
32,
34,
34
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 818, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 9
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371F07A38000000000000000000000000000001000000003060
C0000000000040015000001E00000000000C0CC198063206830004008802255250008208002020
000888010E8CC80D272284B11B84302A65C6158AA987B0E0BC0EA0000108001040004000021000
208000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-benzyl-N-(6-methoxy-2-methyl-3H-inden-1-yl)-2-methyl-3-(
3,4,5-trimethoxyphenyl)prop-2-enamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-(6-methoxy-2-methyl-3H-inden-1-yl)-2-methyl-N-(phenylmet
hyl)-3-(3,4,5-trimethoxyphenyl)-2-propenamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-benzyl-N-(6-methoxy-2-methyl-3H-ind
en-1-yl)-2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-benzyl-N-(6-methoxy-2-methyl-3H-inden-1-yl)-2-methyl-3-(
3,4,5-trimethoxyphenyl)prop-2-enamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-(6-methoxy-2-methyl-3H-inden-1-yl)-2-methyl-N-(phenylmet
hyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-benzyl-N-(6-methoxy-2-methyl-3H-inden-1-yl)-2-methyl-3-(
3,4,5-trimethoxyphenyl)acrylamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C31H33NO5/c1-20-15-24-12-13-25(34-3)18-26(24)29(2
0)32(19-22-10-8-7-9-11-22)31(33)21(2)14-23-16-27(35-4)30(37-6)28(17-23)36-5/h7
-14,16-18H,15,19H2,1-6H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UEJZWEIZWGEYOI-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 55, 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 "499.23587315"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C31H33NO5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "499.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C2=C(C1)C=CC(=C2)OC)N(CC3=CC=CC=C3)C(=O)C(=CC4=CC(=C
(C(=C4)OC)OC)OC)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C2=C(C1)C=CC(=C2)OC)N(CC3=CC=CC=C3)C(=O)C(=CC4=CC(=C
(C(=C4)OC)OC)OC)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "499.23587315"
}
},
count {
heavy-atom 37,
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
}
}
}