PC-Compounds ::= {
{
id {
id cid 60618657
},
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
},
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,
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,
2,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
15,
16,
16,
16,
17,
18,
18,
19,
20,
20,
21,
21,
21,
22,
23,
23,
24,
24,
25,
26,
28,
28,
28,
29,
29,
29,
30,
30,
30
},
aid2 {
17,
25,
28,
26,
29,
27,
30,
8,
16,
17,
7,
8,
31,
32,
9,
11,
33,
34,
10,
12,
13,
15,
14,
35,
18,
36,
14,
37,
38,
19,
39,
40,
41,
42,
20,
19,
43,
44,
22,
45,
22,
23,
24,
46,
26,
47,
25,
48,
27,
27,
49,
50,
51,
52,
53,
54,
55,
56,
57
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 20,
ltop 17,
lbottom 45,
right 22,
rtop 46,
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
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 89561, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 89561, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 98622, 10, -4 },
{ 98622, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 74082, 10, -4 },
{ 78067, 10, -4 },
{ 61181, 10, -4 },
{ 57196, 10, -4 },
{ 57932, 10, -4 },
{ 8949, 10, -3 },
{ 71962, 10, -4 },
{ 57932, 10, -4 },
{ 8949, 10, -3 },
{ 68862, 10, -4 },
{ 77331, 10, -4 },
{ 75062, 10, -4 },
{ 103979, 10, -4 },
{ 103979, 10, -4 },
{ 6001, 10, -3 },
{ 40611, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 75062, 10, -4 },
{ 77331, 10, -4 },
{ 68862, 10, -4 },
{ 3422, 10, -3 },
{ 31951, 10, -4 },
{ 4042, 10, -3 }
},
y {
{ 9827, 10, -4 },
{ -40173, 10, -4 },
{ -40173, 10, -4 },
{ -50173, 10, -4 },
{ 9827, 10, -4 },
{ 24827, 10, -4 },
{ 34827, 10, -4 },
{ 19827, 10, -4 },
{ 39827, 10, -4 },
{ 49827, 10, -4 },
{ 39827, 10, -4 },
{ 3448, 10, -3 },
{ 54827, 10, -4 },
{ 49827, 10, -4 },
{ 55173, 10, -4 },
{ 4827, 10, -4 },
{ 4827, 10, -4 },
{ 39618, 10, -4 },
{ 50035, 10, -4 },
{ -5173, 10, -4 },
{ -20173, 10, -4 },
{ -10173, 10, -4 },
{ -25173, 10, -4 },
{ -25173, 10, -4 },
{ -35173, 10, -4 },
{ -35173, 10, -4 },
{ -40173, 10, -4 },
{ -35173, 10, -4 },
{ -35173, 10, -4 },
{ -55173, 10, -4 },
{ 19001, 10, -4 },
{ 25903, 10, -4 },
{ 25653, 10, -4 },
{ 1875, 10, -3 },
{ 36727, 10, -4 },
{ 2828, 10, -3 },
{ 61027, 10, -4 },
{ 52927, 10, -4 },
{ 61373, 10, -4 },
{ -543, 10, -4 },
{ 1727, 10, -4 },
{ 10196, 10, -4 },
{ 36498, 10, -4 },
{ 53156, 10, -4 },
{ -8273, 10, -4 },
{ -7073, 10, -4 },
{ -22073, 10, -4 },
{ -22073, 10, -4 },
{ -29804, 10, -4 },
{ -32073, 10, -4 },
{ -40543, 10, -4 },
{ -40543, 10, -4 },
{ -32073, 10, -4 },
{ -29804, 10, -4 },
{ -49804, 10, -4 },
{ -58273, 10, -4 },
{ -60543, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
9,
9,
10,
10,
11,
12,
13,
15,
18,
21,
21,
23,
24,
25,
26
},
aid2 {
9,
11,
10,
12,
13,
15,
14,
18,
14,
19,
19,
23,
24,
26,
25,
27,
27
}
}
}
}
}
},
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 { 551, 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 8
},
{
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 '00000371E07A38000000000000000000000000000000000000003060
C0000000000000C15400001E00000000000C04C198063206C30004008802215210008208002020
000888000E88C80D272284B11B84302225C6158AA98790E0DC0EA0000308001040004000061000
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 "(E)-N-methyl-N-[2-(1-naphthyl)ethyl]-3-(3,4,5-trimethoxyph
enyl)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-methyl-N-[2-(1-naphthalenyl)ethyl]-3-(3,4,5-trimetho
xyphenyl)-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-methyl-N-(2-naphthalen-1-ylethy
l)-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-methyl-N-(2-naphthalen-1-ylethyl)-3-(3,4,5-trimethox
yphenyl)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-methyl-N-(2-naphthalen-1-ylethyl)-3-(3,4,5-trimethox
yphenyl)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-methyl-N-[2-(1-naphthyl)ethyl]-3-(3,4,5-trimethoxyph
enyl)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/C25H27NO4/c1-26(15-14-20-10-7-9-19-8-5-6-11-21(19
)20)24(27)13-12-18-16-22(28-2)25(30-4)23(17-18)29-3/h5-13,16-17H,14-15H2,1-4H3
/b13-12+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PMAYAWDFKYIEIE-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 { 49, 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 "405.19400834"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H27NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "405.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(CCC1=CC=CC2=CC=CC=C21)C(=O)C=CC3=CC(=C(C(=C3)OC)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 "CN(CCC1=CC=CC2=CC=CC=C21)C(=O)/C=C/C3=CC(=C(C(=C3)OC)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 "405.19400834"
}
},
count {
heavy-atom 30,
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
}
}
}