PC-Compounds ::= {
{
id {
id cid 35596279
},
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
},
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,
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,
21,
21,
22,
22,
23,
23,
24,
25,
25,
26,
27,
27,
27
},
aid2 {
13,
17,
24,
16,
20,
27,
7,
13,
39,
14,
16,
40,
8,
9,
28,
10,
29,
30,
11,
31,
32,
12,
33,
34,
12,
35,
36,
37,
38,
14,
15,
17,
41,
18,
19,
20,
21,
22,
42,
23,
25,
43,
24,
44,
26,
45,
47,
26,
46,
48,
49,
50,
51
},
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,
single,
double,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 14,
ltop 6,
lbottom 13,
right 15,
rtop 41,
rbottom 17,
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
},
conformers {
{
x {
{ 63301, 10, -4 },
{ 37891, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54071, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 50981, 10, -4 },
{ 3732, 10, -3 },
{ 40981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 80622, 10, -4 },
{ 85297, 10, -4 },
{ 93267, 10, -4 },
{ 78501, 10, -4 },
{ 74516, 10, -4 },
{ 100063, 10, -4 },
{ 104048, 10, -4 },
{ 93267, 10, -4 },
{ 85297, 10, -4 },
{ 104048, 10, -4 },
{ 100063, 10, -4 },
{ 71962, 10, -4 },
{ 6001, 10, -3 },
{ 40611, 10, -4 },
{ 59967, 10, -4 },
{ 6001, 10, -3 },
{ 54625, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 37336, 10, -4 },
{ 45981, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ 22306, 10, -4 },
{ 28184, 10, -4 },
{ -2694, 10, -4 },
{ -17694, 10, -4 },
{ 7306, 10, -4 },
{ -2694, 10, -4 },
{ 12306, 10, -4 },
{ 7306, 10, -4 },
{ 22306, 10, -4 },
{ 12306, 10, -4 },
{ 27306, 10, -4 },
{ 22306, 10, -4 },
{ 12306, 10, -4 },
{ 7306, 10, -4 },
{ 12306, 10, -4 },
{ -7694, 10, -4 },
{ 22306, 10, -4 },
{ -17694, 10, -4 },
{ 28184, 10, -4 },
{ -22694, 10, -4 },
{ -22694, 10, -4 },
{ 37694, 10, -4 },
{ -32694, 10, -4 },
{ 37694, 10, -4 },
{ -32694, 10, -4 },
{ -37694, 10, -4 },
{ -22694, 10, -4 },
{ 6106, 10, -4 },
{ 2556, 10, -4 },
{ 2556, 10, -4 },
{ 28132, 10, -4 },
{ 21229, 10, -4 },
{ 648, 10, -3 },
{ 13382, 10, -4 },
{ 32055, 10, -4 },
{ 32055, 10, -4 },
{ 21229, 10, -4 },
{ 28132, 10, -4 },
{ 1106, 10, -4 },
{ -5794, 10, -4 },
{ 9206, 10, -4 },
{ 26268, 10, -4 },
{ -19594, 10, -4 },
{ 4271, 10, -3 },
{ -35794, 10, -4 },
{ -35794, 10, -4 },
{ 4271, 10, -3 },
{ -43894, 10, -4 },
{ -17325, 10, -4 },
{ -25794, 10, -4 },
{ -28064, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
17,
18,
18,
19,
20,
21,
22,
23,
25
},
aid2 {
17,
24,
19,
20,
21,
22,
23,
25,
24,
26,
26
}
}
}
}
}
},
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 { 542, 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
0000000000000001C000001E00100000000C2CE19806320682C004408802AD52D0008208002422
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-(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-(2-furanyl)-3-oxoprop-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-(furan-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-(furan-2-yl)-3-oxoprop-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-(furan-2-yl)-3-oxidanylidene-
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-(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/C21H24N2O4/c1-26-19-12-6-5-11-17(19)20(24)23-18(1
4-16-10-7-13-27-16)21(25)22-15-8-3-2-4-9-15/h5-7,10-15H,2-4,8-9H2,1H3,(H,22,25
)(H,23,24)/b18-14+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WWBTXUQTOKYSFF-NBVRZTHBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 36, 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 "368.17360725"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H24N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "368.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=CC=C1C(=O)NC(=CC2=CC=CO2)C(=O)NC3CCCCC3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=CC=C1C(=O)N/C(=C/C2=CC=CO2)/C(=O)NC3CCCCC3"
},
{
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 "368.17360725"
}
},
count {
heavy-atom 27,
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
}
}
}