PC-Compounds ::= {
{
id {
id cid 60414415
},
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,
9,
9,
10,
10,
10,
11,
11,
11,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
22,
23,
23,
24,
25,
25,
27,
27,
27,
28,
28,
28,
29,
29,
29
},
aid2 {
12,
22,
27,
24,
28,
26,
29,
9,
11,
12,
7,
8,
9,
30,
8,
31,
32,
33,
34,
10,
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,
24,
48,
26,
26,
49,
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,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 5,
top 6,
bottom 10,
below 35,
parity any,
type tetrahedral
},
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 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 44641, 10, -4 },
{ 49641, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 59025, 10, -4 },
{ 38815, 10, -4 },
{ 43564, 10, -4 },
{ 5439, 10, -3 },
{ 44892, 10, -4 },
{ 68671, 10, -4 },
{ 75062, 10, -4 },
{ 77331, 10, -4 },
{ 68862, 10, -4 },
{ 67976, 10, -4 },
{ 75947, 10, -4 },
{ 6001, 10, -3 },
{ 89282, 10, -4 },
{ 75252, 10, -4 },
{ 40611, 10, -4 },
{ 103312, 10, -4 },
{ 89282, 10, -4 },
{ 103312, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 75062, 10, -4 },
{ 77331, 10, -4 },
{ 68862, 10, -4 },
{ 3422, 10, -3 },
{ 31951, 10, -4 },
{ 4042, 10, -3 }
},
y {
{ 2067, 10, -3 },
{ -933, 10, -3 },
{ -2933, 10, -3 },
{ -3933, 10, -3 },
{ 2067, 10, -3 },
{ 3567, 10, -3 },
{ 3567, 10, -3 },
{ 4433, 10, -3 },
{ 3067, 10, -3 },
{ 3567, 10, -3 },
{ 1567, 10, -3 },
{ 1567, 10, -3 },
{ 2067, 10, -3 },
{ 567, 10, -3 },
{ 1567, 10, -3 },
{ 3067, 10, -3 },
{ 67, 10, -3 },
{ 2067, 10, -3 },
{ 3567, 10, -3 },
{ 3067, 10, -3 },
{ -933, 10, -3 },
{ -1433, 10, -3 },
{ -1433, 10, -3 },
{ -2433, 10, -3 },
{ -2433, 10, -3 },
{ -2933, 10, -3 },
{ -1433, 10, -3 },
{ -2433, 10, -3 },
{ -4433, 10, -3 },
{ 40054, 10, -4 },
{ 3779, 10, -3 },
{ 29564, 10, -4 },
{ 48315, 10, -4 },
{ 48315, 10, -4 },
{ 2757, 10, -3 },
{ 303, 10, -2 },
{ 3877, 10, -3 },
{ 41039, 10, -4 },
{ 1092, 10, -3 },
{ 1092, 10, -3 },
{ 257, 10, -3 },
{ 947, 10, -3 },
{ 3377, 10, -3 },
{ 377, 10, -3 },
{ 1757, 10, -3 },
{ 4187, 10, -3 },
{ 3377, 10, -3 },
{ -1123, 10, -3 },
{ -2743, 10, -3 },
{ -8961, 10, -4 },
{ -1743, 10, -3 },
{ -197, 10, -2 },
{ -297, 10, -2 },
{ -2123, 10, -3 },
{ -18961, 10, -4 },
{ -38961, 10, -4 },
{ -4743, 10, -3 },
{ -497, 10, -2 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
13,
13,
15,
16,
18,
19,
21,
21,
22,
23,
24,
25
},
aid2 {
10,
15,
16,
18,
19,
20,
20,
22,
23,
25,
24,
26,
26
}
}
}
}
}
},
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 { 541, 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 '00000371E07A38000000000000000000000018000000000000003060
00000000000000014000001E00000000000D2CC198063206830004008802215210008208002020
000888000E8CC80D272284B11B84302A65C6158AA987D0E03C0E21000108000840004200021000
108000000000000000'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-(1-cyclopropylethyl)-3-(2,4,5-trimethoxyphe
nyl)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-(1-cyclopropylethyl)-N-(phenylmethyl)-3-(2,4,5-trime
thoxyphenyl)-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-(1-cyclopropylethyl)-3
-(2,4,5-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-(1-cyclopropylethyl)-3-(2,4,5-trimethoxyphe
nyl)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-(1-cyclopropylethyl)-N-(phenylmethyl)-3-(2,4,5-trime
thoxyphenyl)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)-3-asaryl-N-benzyl-N-(1-cyclopropylethyl)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/c1-17(19-10-11-19)25(16-18-8-6-5-7-9-18
)24(26)13-12-20-14-22(28-3)23(29-4)15-21(20)27-2/h5-9,12-15,17,19H,10-11,16H2,
1-4H3/b13-12+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SZIOBCIPKNHWGW-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 { 44, 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 "CC(C1CC1)N(CC2=CC=CC=C2)C(=O)C=CC3=CC(=C(C=C3OC)OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C1CC1)N(CC2=CC=CC=C2)C(=O)/C=C/C3=CC(=C(C=C3OC)OC)OC"
},
{
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 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}