PC-Compounds ::= {
{
id {
id cid 35596283
},
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
},
element {
o,
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,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
14,
15,
15,
16,
17,
18,
18,
19,
19,
20,
20,
21,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
27,
28,
28,
28
},
aid2 {
13,
16,
20,
17,
22,
28,
7,
13,
40,
14,
17,
42,
8,
9,
29,
10,
30,
31,
11,
32,
33,
12,
34,
35,
12,
36,
37,
38,
39,
14,
15,
16,
41,
19,
18,
22,
23,
21,
43,
21,
25,
44,
24,
26,
45,
27,
46,
47,
48,
49,
27,
50,
51,
52,
53,
54
},
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,
double,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 14,
ltop 6,
lbottom 13,
right 15,
rtop 41,
rbottom 16,
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
},
conformers {
{
x {
{ 3732, 10, -3 },
{ 78246, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 68301, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 64234, 10, -4 },
{ 80326, 10, -4 },
{ 71665, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 89461, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 49081, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 58169, 10, -4 },
{ 71017, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 91983, 10, -4 },
{ 95125, 10, -4 },
{ 86939, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ 5, 10, -1 },
{ 19706, 10, -4 },
{ -5, 10, -1 },
{ -2, 10, 0 },
{ 2, 10, 0 },
{ -5, 10, -1 },
{ 25, 10, -1 },
{ 35, 10, -1 },
{ 2, 10, 0 },
{ 4, 10, 0 },
{ 25, 10, -1 },
{ 35, 10, -1 },
{ 1, 10, 0 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ 1866, 10, -3 },
{ -1, 10, 0 },
{ -2, 10, 0 },
{ 27796, 10, -4 },
{ 29487, 10, -4 },
{ 34487, 10, -4 },
{ -25, 10, -1 },
{ -25, 10, -1 },
{ -35, 10, -1 },
{ 33554, 10, -4 },
{ -35, 10, -1 },
{ -4, 10, 0 },
{ -25, 10, -1 },
{ 188, 10, -2 },
{ 33923, 10, -4 },
{ 40826, 10, -4 },
{ 1525, 10, -3 },
{ 1525, 10, -3 },
{ 4475, 10, -3 },
{ 4475, 10, -3 },
{ 26077, 10, -4 },
{ 19174, 10, -4 },
{ 40826, 10, -4 },
{ 33923, 10, -4 },
{ 25369, 10, -4 },
{ 69, 10, -2 },
{ -81, 10, -2 },
{ 29085, 10, -4 },
{ 40653, 10, -4 },
{ -219, 10, -2 },
{ -381, 10, -2 },
{ 2789, 10, -3 },
{ 36076, 10, -4 },
{ 39218, 10, -4 },
{ -381, 10, -2 },
{ -462, 10, -2 },
{ -19631, 10, -4 },
{ -281, 10, -2 },
{ -30369, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
16,
18,
18,
19,
20,
22,
23,
24,
26
},
aid2 {
16,
20,
19,
22,
23,
21,
21,
24,
26,
27,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.07.16"
},
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 { 571, 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 6
},
{
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 '00000371E07B38000000000000000000000000000001200000003060
0000000000000001C000001E00100000000C2CC19806320682C004408802A55250008208002422
000888818E0CC80C663684B53B963968E6F61188A9C798C8208E00000000000800000000000000
100000000000000000'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)-1-(cyclohexylcarbamoyl)-2-(5-methyl-2-furyl)vinyl]-
2-methoxy-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)-3-(cyclohexylamino)-1-(5-methyl-2-furanyl)-3-oxopro
p-1-en-2-yl]-2-methoxybenzamide"
},
{
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)-3-(cyclohexylamino)-1-(5-methylfuran-
2-yl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide"
},
{
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)-3-(cyclohexylamino)-1-(5-methylfuran-2-yl)-3-oxopro
p-1-en-2-yl]-2-methoxybenzamide"
},
{
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)-3-(cyclohexylamino)-1-(5-methylfuran-2-yl)-3-oxidan
ylidene-prop-1-en-2-yl]-2-methoxy-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)-1-(cyclohexylcarbamoyl)-2-(5-methyl-2-furyl)vinyl]-
2-methoxy-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/C22H26N2O4/c1-15-12-13-17(28-15)14-19(22(26)23-16
-8-4-3-5-9-16)24-21(25)18-10-6-7-11-20(18)27-2/h6-7,10-14,16H,3-5,8-9H2,1-2H3,
(H,23,26)(H,24,25)/b19-14+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MVHHJGABCFSRIM-XMHGGMMESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "382.18925731"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H26N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "382.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=C(O1)C=C(C(=O)NC2CCCCC2)NC(=O)C3=CC=CC=C3OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=C(O1)/C=C(\C(=O)NC2CCCCC2)/NC(=O)C3=CC=CC=C3OC"
},
{
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 { 806, 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 "382.18925731"
}
},
count {
heavy-atom 28,
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
}
}
}