PC-Compounds ::= {
{
id {
id cid 1802450
},
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
},
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,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
14,
15,
15,
16,
17,
17,
18,
19,
19,
19,
20,
21,
21,
22,
22,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28
},
aid2 {
13,
18,
28,
16,
12,
13,
42,
14,
16,
43,
7,
8,
12,
29,
9,
30,
31,
10,
32,
33,
11,
34,
35,
11,
36,
37,
38,
39,
40,
41,
14,
15,
18,
44,
17,
20,
22,
24,
20,
21,
25,
45,
23,
26,
23,
46,
47,
27,
48,
49,
50,
51,
52,
53,
54,
28,
55,
56
},
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,
double,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 14,
ltop 5,
lbottom 13,
right 15,
rtop 44,
rbottom 18,
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
},
conformers {
{
x {
{ 4634, 10, -3 },
{ 87266, 10, -4 },
{ 4634, 10, -3 },
{ 5, 10, 0 },
{ 6366, 10, -3 },
{ 35, 10, -1 },
{ 4, 10, 0 },
{ 25, 10, -1 },
{ 35, 10, -1 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 4, 10, 0 },
{ 55, 10, -1 },
{ 6366, 10, -3 },
{ 7232, 10, -3 },
{ 55, 10, -1 },
{ 55, 10, -1 },
{ 7732, 10, -3 },
{ 4634, 10, -3 },
{ 4634, 10, -3 },
{ 55, 10, -1 },
{ 6366, 10, -3 },
{ 6366, 10, -3 },
{ 73253, 10, -4 },
{ 3768, 10, -3 },
{ 55, 10, -1 },
{ 80685, 10, -4 },
{ 89345, 10, -4 },
{ 412, 10, -2 },
{ 4475, 10, -3 },
{ 4475, 10, -3 },
{ 19174, 10, -4 },
{ 26077, 10, -4 },
{ 40826, 10, -4 },
{ 33923, 10, -4 },
{ 1525, 10, -3 },
{ 1525, 10, -3 },
{ 26077, 10, -4 },
{ 19174, 10, -4 },
{ 34174, 10, -4 },
{ 41077, 10, -4 },
{ 531, 10, -2 },
{ 6903, 10, -3 },
{ 7769, 10, -3 },
{ 4097, 10, -3 },
{ 6903, 10, -3 },
{ 6903, 10, -3 },
{ 67189, 10, -4 },
{ 3458, 10, -3 },
{ 3231, 10, -3 },
{ 4078, 10, -3 },
{ 488, 10, -2 },
{ 55, 10, -1 },
{ 612, 10, -2 },
{ 80036, 10, -4 },
{ 95009, 10, -4 }
},
y {
{ 7679, 10, -4 },
{ 22385, 10, -4 },
{ -2321, 10, -4 },
{ 2134, 10, -3 },
{ -2321, 10, -4 },
{ 3, 10, 0 },
{ 3866, 10, -3 },
{ 3, 10, 0 },
{ 4732, 10, -3 },
{ 3866, 10, -3 },
{ 4732, 10, -3 },
{ 2134, 10, -3 },
{ 1268, 10, -3 },
{ 7679, 10, -4 },
{ 1268, 10, -3 },
{ -7321, 10, -4 },
{ -1732, 10, -3 },
{ 2134, 10, -3 },
{ -3232, 10, -3 },
{ -2232, 10, -3 },
{ -3732, 10, -3 },
{ -2232, 10, -3 },
{ -3232, 10, -3 },
{ 30475, 10, -4 },
{ -3732, 10, -3 },
{ -4732, 10, -3 },
{ 37166, 10, -4 },
{ 32166, 10, -4 },
{ 3, 10, 0 },
{ 34675, 10, -4 },
{ 42646, 10, -4 },
{ 2788, 10, -3 },
{ 23894, 10, -4 },
{ 49441, 10, -4 },
{ 53426, 10, -4 },
{ 42646, 10, -4 },
{ 34675, 10, -4 },
{ 53426, 10, -4 },
{ 49441, 10, -4 },
{ 19219, 10, -4 },
{ 15234, 10, -4 },
{ 26709, 10, -4 },
{ -5421, 10, -4 },
{ 9579, 10, -4 },
{ -1922, 10, -3 },
{ -1922, 10, -3 },
{ -3542, 10, -3 },
{ 31764, 10, -4 },
{ -31951, 10, -4 },
{ -4042, 10, -3 },
{ -4269, 10, -3 },
{ -4732, 10, -3 },
{ -5352, 10, -3 },
{ -4732, 10, -3 },
{ 43332, 10, -4 },
{ 34688, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
17,
17,
18,
19,
19,
21,
22,
24,
27
},
aid2 {
18,
28,
20,
22,
24,
20,
21,
23,
23,
27,
28
}
}
}
}
}
},
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 { 568, 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 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 '00000371E07B30000000000000000000000000000001200000003060
0000000000000001C000001E00100000000D0CE19806320482C004408802AD52D0008208002422
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)-1-(cyclohexylmethylcarbamoyl)-2-(2-furyl)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)-3-(cyclohexylmethylamino)-1-(2-furanyl)-3-oxoprop-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)-3-(cyclohexylmethylamino)-1-(furan-2-
yl)-3-oxoprop-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)-3-(cyclohexylmethylamino)-1-(furan-2-yl)-3-oxoprop-
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)-3-(cyclohexylmethylamino)-1-(furan-2-yl)-3-oxidanyl
idene-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)-1-(cyclohexylmethylcarbamoyl)-2-(2-furyl)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/C23H28N2O3/c1-16-10-11-19(13-17(16)2)22(26)25-21(
14-20-9-6-12-28-20)23(27)24-15-18-7-4-3-5-8-18/h6,9-14,18H,3-5,7-8,15H2,1-2H3,
(H,24,27)(H,25,26)/b21-14+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LZAJLISPFAKKLE-KGENOOAVSA-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 "380.20999276"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H28N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "380.5"
},
{
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)NCC3CCCCC3)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)NCC3CCCCC3)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 { 713, 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 "380.20999276"
}
},
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
}
}
}