PC-Compounds ::= {
{
id {
id cid 60584325
},
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
},
element {
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,
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,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24,
25,
27,
27,
27,
28,
28,
28,
29,
29,
29
},
aid2 {
12,
24,
27,
25,
28,
26,
29,
10,
11,
12,
7,
8,
10,
30,
9,
31,
32,
9,
33,
34,
35,
36,
37,
38,
13,
39,
40,
14,
15,
16,
17,
41,
18,
42,
19,
43,
21,
44,
20,
45,
20,
46,
47,
22,
23,
25,
48,
24,
49,
26,
26,
50,
51,
52,
53,
54,
55,
56,
57,
58
},
order {
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,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 14,
ltop 12,
lbottom 41,
right 17,
rtop 44,
rbottom 21,
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,
51,
52,
53,
54,
55,
56,
57,
58
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 44982, 10, -4 },
{ 52053, 10, -4 },
{ 42394, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 53832, 10, -4 },
{ 38993, 10, -4 },
{ 46586, 10, -4 },
{ 58042, 10, -4 },
{ 50448, 10, -4 },
{ 40789, 10, -4 },
{ 36405, 10, -4 },
{ 69407, 10, -4 },
{ 65422, 10, -4 },
{ 67976, 10, -4 },
{ 75947, 10, -4 },
{ 6001, 10, -3 },
{ 75252, 10, -4 },
{ 89282, 10, -4 },
{ 40611, 10, -4 },
{ 89282, 10, -4 },
{ 103312, 10, -4 },
{ 103312, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 75062, 10, -4 },
{ 77331, 10, -4 },
{ 68862, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 3422, 10, -3 },
{ 31951, 10, -4 },
{ 4042, 10, -3 }
},
y {
{ 2017, 10, -3 },
{ -2983, 10, -3 },
{ -2983, 10, -3 },
{ -3983, 10, -3 },
{ 2017, 10, -3 },
{ 3517, 10, -3 },
{ 32582, 10, -4 },
{ 4483, 10, -3 },
{ 42241, 10, -4 },
{ 3017, 10, -3 },
{ 1517, 10, -3 },
{ 1517, 10, -3 },
{ 2017, 10, -3 },
{ 517, 10, -3 },
{ 3017, 10, -3 },
{ 1517, 10, -3 },
{ 17, 10, -3 },
{ 3517, 10, -3 },
{ 2017, 10, -3 },
{ 3017, 10, -3 },
{ -983, 10, -3 },
{ -1483, 10, -3 },
{ -1483, 10, -3 },
{ -2483, 10, -3 },
{ -2483, 10, -3 },
{ -2983, 10, -3 },
{ -2483, 10, -3 },
{ -2483, 10, -3 },
{ -4483, 10, -3 },
{ 29023, 10, -4 },
{ 30978, 10, -4 },
{ 26593, 10, -4 },
{ 46434, 10, -4 },
{ 50818, 10, -4 },
{ 4823, 10, -3 },
{ 40637, 10, -4 },
{ 29094, 10, -4 },
{ 35996, 10, -4 },
{ 10421, 10, -4 },
{ 10421, 10, -4 },
{ 207, 10, -3 },
{ 3327, 10, -3 },
{ 897, 10, -3 },
{ 327, 10, -3 },
{ 4137, 10, -3 },
{ 1707, 10, -3 },
{ 3327, 10, -3 },
{ -1173, 10, -3 },
{ -1173, 10, -3 },
{ -30199, 10, -4 },
{ -2173, 10, -3 },
{ -1946, 10, -3 },
{ -1946, 10, -3 },
{ -2173, 10, -3 },
{ -30199, 10, -4 },
{ -3946, 10, -3 },
{ -4793, 10, -3 },
{ -50199, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
13,
15,
16,
18,
19,
21,
21,
22,
23,
24,
25
},
aid2 {
15,
16,
18,
19,
20,
20,
22,
23,
25,
24,
26,
26
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 513, 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 4
},
{
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 '00000371E07A38000000000000000000000000006000000000003060
00000000000000014000001E00000000000D04C198063206830004008802215210008208002020
000888000E8CC80D272284B11B84302A65C6158AA98790E01C0E20000108000040004000021000
008000000000000000'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 "(E)-N-benzyl-N-(cyclobutylmethyl)-3-(3,4,5-trimethoxypheny
l)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 "(E)-N-(cyclobutylmethyl)-N-(phenylmethyl)-3-(3,4,5-trimeth
oxyphenyl)-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 "(E)-N-benzyl-N-(cyclobutylmethyl)-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 "(E)-N-benzyl-N-(cyclobutylmethyl)-3-(3,4,5-trimethoxypheny
l)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 "(E)-N-(cyclobutylmethyl)-N-(phenylmethyl)-3-(3,4,5-trimeth
oxyphenyl)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 "(E)-N-benzyl-N-(cyclobutylmethyl)-3-(3,4,5-trimethoxypheny
l)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/C24H29NO4/c1-27-21-14-20(15-22(28-2)24(21)29-3)12
-13-23(26)25(17-19-10-7-11-19)16-18-8-5-4-6-9-18/h4-6,8-9,12-15,19H,7,10-11,16
-17H2,1-3H3/b13-12+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZMBFYPVVNOLSBB-OUKQBFOZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 45, 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 "395.20965841"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H29NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "395.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC(=CC(=C1OC)OC)C=CC(=O)N(CC2CCC2)CC3=CC=CC=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)N(CC2CCC2)CC3=CC=CC=C3"
},
{
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 { 48, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "395.20965841"
}
},
count {
heavy-atom 29,
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
}
}
}