PC-Compounds ::= {
{
id {
id cid 6026907
},
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,
n,
n,
n,
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,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
15,
16,
16,
17,
17,
17,
19,
19,
19,
20,
20,
21,
22,
22,
23,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29
},
aid2 {
14,
24,
29,
18,
7,
8,
12,
13,
14,
44,
15,
18,
45,
9,
30,
31,
10,
32,
33,
11,
34,
35,
11,
36,
37,
38,
39,
13,
40,
41,
42,
43,
15,
16,
24,
46,
18,
21,
22,
20,
21,
25,
23,
26,
47,
23,
48,
49,
27,
50,
51,
52,
53,
54,
55,
28,
56,
29,
57,
58
},
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,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 15,
ltop 6,
lbottom 14,
right 16,
rtop 46,
rbottom 24,
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 {
{ 6134, 10, -3 },
{ 102266, 10, -4 },
{ 6134, 10, -3 },
{ 4, 10, 0 },
{ 65, 10, -1 },
{ 7866, 10, -3 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ 5, 10, 0 },
{ 55, 10, -1 },
{ 7, 10, 0 },
{ 7866, 10, -3 },
{ 8732, 10, -3 },
{ 7, 10, 0 },
{ 7, 10, 0 },
{ 6134, 10, -3 },
{ 7, 10, 0 },
{ 6134, 10, -3 },
{ 7866, 10, -3 },
{ 7866, 10, -3 },
{ 9232, 10, -3 },
{ 5268, 10, -3 },
{ 7, 10, 0 },
{ 88253, 10, -4 },
{ 95685, 10, -4 },
{ 104345, 10, -4 },
{ 40826, 10, -4 },
{ 33923, 10, -4 },
{ 33923, 10, -4 },
{ 40826, 10, -4 },
{ 26077, 10, -4 },
{ 19174, 10, -4 },
{ 19174, 10, -4 },
{ 26077, 10, -4 },
{ 1525, 10, -3 },
{ 1525, 10, -3 },
{ 55826, 10, -4 },
{ 48923, 10, -4 },
{ 49174, 10, -4 },
{ 56077, 10, -4 },
{ 681, 10, -2 },
{ 8403, 10, -3 },
{ 9269, 10, -3 },
{ 5597, 10, -3 },
{ 8403, 10, -3 },
{ 8403, 10, -3 },
{ 4958, 10, -3 },
{ 4731, 10, -3 },
{ 5578, 10, -3 },
{ 638, 10, -2 },
{ 7, 10, 0 },
{ 762, 10, -2 },
{ 82189, 10, -4 },
{ 95036, 10, -4 },
{ 110009, 10, -4 }
},
y {
{ 1201, 10, -3 },
{ 26715, 10, -4 },
{ 201, 10, -3 },
{ 3433, 10, -3 },
{ 2567, 10, -3 },
{ 201, 10, -3 },
{ 4299, 10, -3 },
{ 2567, 10, -3 },
{ 4299, 10, -3 },
{ 2567, 10, -3 },
{ 3433, 10, -3 },
{ 3433, 10, -3 },
{ 2567, 10, -3 },
{ 1701, 10, -3 },
{ 1201, 10, -3 },
{ 1701, 10, -3 },
{ -1299, 10, -3 },
{ -299, 10, -3 },
{ -2799, 10, -3 },
{ -3299, 10, -3 },
{ -1799, 10, -3 },
{ -1799, 10, -3 },
{ -2799, 10, -3 },
{ 2567, 10, -3 },
{ -3299, 10, -3 },
{ -4299, 10, -3 },
{ 34805, 10, -4 },
{ 41497, 10, -4 },
{ 36497, 10, -4 },
{ 45111, 10, -4 },
{ 49096, 10, -4 },
{ 19564, 10, -4 },
{ 23549, 10, -4 },
{ 49096, 10, -4 },
{ 45111, 10, -4 },
{ 23549, 10, -4 },
{ 19564, 10, -4 },
{ 38315, 10, -4 },
{ 30345, 10, -4 },
{ 36451, 10, -4 },
{ 40436, 10, -4 },
{ 23549, 10, -4 },
{ 19564, 10, -4 },
{ 31039, 10, -4 },
{ -109, 10, -3 },
{ 1391, 10, -3 },
{ -1489, 10, -3 },
{ -1489, 10, -3 },
{ -3109, 10, -3 },
{ -27621, 10, -4 },
{ -3609, 10, -3 },
{ -3836, 10, -3 },
{ -4299, 10, -3 },
{ -4919, 10, -3 },
{ -4299, 10, -3 },
{ 36094, 10, -4 },
{ 47663, 10, -4 },
{ 39018, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
17,
17,
19,
19,
20,
22,
24,
27,
28
},
aid2 {
24,
29,
21,
22,
20,
21,
23,
23,
27,
28,
29
}
}
}
}
}
},
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 { 586, 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 2
},
{
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 7
},
{
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 '00000371E07B30000000000000000000000000000001200000003C40
0000000000000001C000001E00100000000C0CE19806320483C004408802AD52D0008208002422
000888818E0CC80C663284B53B963928E4D61188A9C79888C08EC0000200001000008000040000
200000000000000000'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-[(E)-2-(2-furyl)-1-[2-(1-piperidyl)ethylcarbamoyl]vinyl]
-3,4-dimethyl-benzamide"
},
{
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-[(E)-1-(2-furanyl)-3-oxo-3-[2-(1-piperidinyl)ethylamino]
prop-1-en-2-yl]-3,4-dimethylbenzamide"
},
{
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-[(E)-1-(furan-2-yl)-3-oxo-3-(2-piperidin-1
-ylethylamino)prop-1-en-2-yl]-3,4-dimethylbenzamide"
},
{
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-[(E)-1-(furan-2-yl)-3-oxo-3-(2-piperidin-1-ylethylamino)
prop-1-en-2-yl]-3,4-dimethylbenzamide"
},
{
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-[(E)-1-(furan-2-yl)-3-oxidanylidene-3-(2-piperidin-1-yle
thylamino)prop-1-en-2-yl]-3,4-dimethyl-benzamide"
},
{
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-[(E)-2-(2-furyl)-1-(2-piperidinoethylcarbamoyl)vinyl]-3,
4-dimethyl-benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H29N3O3/c1-17-8-9-19(15-18(17)2)22(27)25-21(16
-20-7-6-14-29-20)23(28)24-10-13-26-11-4-3-5-12-26/h6-9,14-16H,3-5,10-13H2,1-2H
3,(H,24,28)(H,25,27)/b21-16+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LZXQSCAKZKWBBZ-LTGZKZEYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 34, 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 "395.22089180"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H29N3O3"
},
{
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 "CC1=C(C=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)NCCN3CCCCC3)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(C=C(C=C1)C(=O)N/C(=C/C2=CC=CO2)/C(=O)NCCN3CCCCC3)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 { 746, 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 "395.22089180"
}
},
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
}
}
}