PC-Compounds ::= {
{
id {
id cid 34315967
},
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
},
element {
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
13,
14,
14,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
23,
24,
24,
25,
26,
26,
26
},
aid2 {
12,
16,
25,
15,
9,
10,
12,
13,
15,
39,
7,
8,
11,
27,
9,
28,
29,
10,
30,
31,
32,
33,
34,
35,
36,
37,
38,
13,
14,
16,
40,
17,
18,
19,
20,
24,
41,
22,
42,
23,
43,
22,
23,
26,
44,
45,
25,
46,
47,
48,
49,
50
},
order {
double,
single,
single,
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,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 13,
ltop 5,
lbottom 12,
right 14,
rtop 16,
rbottom 40,
parity same,
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
},
conformers {
{
x {
{ 70468, 10, -4 },
{ 34782, 10, -4 },
{ 70468, 10, -4 },
{ 61808, 10, -4 },
{ 53147, 10, -4 },
{ 61808, 10, -4 },
{ 53147, 10, -4 },
{ 70468, 10, -4 },
{ 53147, 10, -4 },
{ 70468, 10, -4 },
{ 61808, 10, -4 },
{ 61808, 10, -4 },
{ 53147, 10, -4 },
{ 44487, 10, -4 },
{ 61808, 10, -4 },
{ 35827, 10, -4 },
{ 61808, 10, -4 },
{ 26691, 10, -4 },
{ 70468, 10, -4 },
{ 53147, 10, -4 },
{ 61808, 10, -4 },
{ 70468, 10, -4 },
{ 53147, 10, -4 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 61808, 10, -4 },
{ 67177, 10, -4 },
{ 51027, 10, -4 },
{ 47042, 10, -4 },
{ 76574, 10, -4 },
{ 72588, 10, -4 },
{ 47042, 10, -4 },
{ 51027, 10, -4 },
{ 72588, 10, -4 },
{ 76574, 10, -4 },
{ 68008, 10, -4 },
{ 61808, 10, -4 },
{ 55608, 10, -4 },
{ 47778, 10, -4 },
{ 44487, 10, -4 },
{ 25402, 10, -4 },
{ 75837, 10, -4 },
{ 47778, 10, -4 },
{ 75837, 10, -4 },
{ 47778, 10, -4 },
{ 13834, 10, -4 },
{ 22478, 10, -4 },
{ 55608, 10, -4 },
{ 61808, 10, -4 },
{ 68008, 10, -4 }
},
y {
{ 5, 10, -1 },
{ -4945, 10, -4 },
{ -5, 10, -1 },
{ 2, 10, 0 },
{ -5, 10, -1 },
{ 4, 10, 0 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 5, 10, 0 },
{ 1, 10, 0 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ -1, 10, 0 },
{ 5, 10, -1 },
{ -2, 10, 0 },
{ 9067, 10, -4 },
{ -25, 10, -1 },
{ -25, 10, -1 },
{ -4, 10, 0 },
{ -35, 10, -1 },
{ -35, 10, -1 },
{ 1636, 10, -4 },
{ -7024, 10, -4 },
{ -5, 10, 0 },
{ 431, 10, -2 },
{ 40826, 10, -4 },
{ 33923, 10, -4 },
{ 33923, 10, -4 },
{ 40826, 10, -4 },
{ 26077, 10, -4 },
{ 19174, 10, -4 },
{ 19174, 10, -4 },
{ 26077, 10, -4 },
{ 5, 10, 0 },
{ 562, 10, -2 },
{ 5, 10, 0 },
{ -81, 10, -2 },
{ 162, 10, -2 },
{ 15132, 10, -4 },
{ -219, 10, -2 },
{ -219, 10, -2 },
{ -381, 10, -2 },
{ -381, 10, -2 },
{ 2284, 10, -4 },
{ -12688, 10, -4 },
{ -5, 10, 0 },
{ -562, 10, -2 },
{ -5, 10, 0 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
16,
17,
17,
18,
19,
20,
21,
21,
24
},
aid2 {
16,
25,
18,
19,
20,
24,
22,
23,
22,
23,
25
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 529, 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 "2021.10.14"
},
value ival 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 4
},
{
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 "2021.10.14"
},
value binary '00000371E07B30000000000000000000000000000001200000003C40
0000000000000001C000001E00100000000D0CE19806320483C004408802AD52D0008208002422
000888018E0CC80C663284B53B963928E4C61188A9C79888008E40000000000000008000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(Z)-2-(2-furyl)-1-(4-methylpiperidine-1-carbonyl)vinyl]
-4-methyl-benzamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(Z)-1-(2-furanyl)-3-(4-methyl-1-piperidinyl)-3-oxoprop-
1-en-2-yl]-4-methylbenzamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(Z)-1-(furan-2-yl)-3-(4-methylpiperidin-1
-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(Z)-1-(furan-2-yl)-3-(4-methylpiperidin-1-yl)-3-oxoprop
-1-en-2-yl]-4-methylbenzamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(Z)-1-(furan-2-yl)-3-(4-methylpiperidin-1-yl)-3-oxidany
lidene-prop-1-en-2-yl]-4-methyl-benzamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(Z)-2-(2-furyl)-1-(4-methylpiperidine-1-carbonyl)vinyl]
-4-methyl-benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H24N2O3/c1-15-5-7-17(8-6-15)20(24)22-19(14-18-
4-3-13-26-18)21(25)23-11-9-16(2)10-12-23/h3-8,13-14,16H,9-12H2,1-2H3,(H,22,24)
/b19-14-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "GCUQSYHWZLYJKT-RGEXLXHISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 36, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "352.17869263"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H24N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "352.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CCN(CC1)C(=O)C(=CC2=CC=CO2)NC(=O)C3=CC=C(C=C3)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CCN(CC1)C(=O)/C(=C/C2=CC=CO2)/NC(=O)C3=CC=C(C=C3)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 626, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "352.17869263"
}
},
count {
heavy-atom 26,
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
}
}
}