PC-Compounds ::= {
{
id {
id cid 7122607
},
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,
1,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
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 {
7,
8,
13,
18,
28,
16,
9,
10,
13,
14,
16,
41,
9,
11,
29,
10,
12,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
14,
15,
18,
42,
17,
20,
22,
24,
20,
21,
25,
43,
23,
26,
23,
44,
45,
27,
46,
47,
48,
49,
50,
51,
52,
28,
53,
54
},
order {
single,
single,
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,
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 {
tetrahedral {
center 7,
above 1,
top 11,
bottom 9,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 12,
bottom 10,
below 30,
parity counterclockwise,
type tetrahedral
},
planar {
left 14,
ltop 6,
lbottom 13,
right 15,
rtop 18,
rbottom 42,
parity any,
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 {
{ 61808, 10, -4 },
{ 70468, 10, -4 },
{ 34782, 10, -4 },
{ 70468, 10, -4 },
{ 61808, 10, -4 },
{ 53147, 10, -4 },
{ 70468, 10, -4 },
{ 53147, 10, -4 },
{ 70468, 10, -4 },
{ 53147, 10, -4 },
{ 79128, 10, -4 },
{ 44487, 10, -4 },
{ 61808, 10, -4 },
{ 53147, 10, -4 },
{ 44487, 10, -4 },
{ 61808, 10, -4 },
{ 61808, 10, -4 },
{ 35827, 10, -4 },
{ 70468, 10, -4 },
{ 70468, 10, -4 },
{ 61808, 10, -4 },
{ 53147, 10, -4 },
{ 53147, 10, -4 },
{ 26691, 10, -4 },
{ 79128, 10, -4 },
{ 61808, 10, -4 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 70468, 10, -4 },
{ 53147, 10, -4 },
{ 72588, 10, -4 },
{ 76574, 10, -4 },
{ 47042, 10, -4 },
{ 51027, 10, -4 },
{ 82228, 10, -4 },
{ 84497, 10, -4 },
{ 76028, 10, -4 },
{ 47587, 10, -4 },
{ 39118, 10, -4 },
{ 41387, 10, -4 },
{ 47778, 10, -4 },
{ 44487, 10, -4 },
{ 75837, 10, -4 },
{ 47778, 10, -4 },
{ 47778, 10, -4 },
{ 25402, 10, -4 },
{ 76028, 10, -4 },
{ 84497, 10, -4 },
{ 82228, 10, -4 },
{ 55608, 10, -4 },
{ 61808, 10, -4 },
{ 68008, 10, -4 },
{ 13834, 10, -4 },
{ 22478, 10, -4 }
},
y {
{ 45, 10, -1 },
{ 1, 10, 0 },
{ 55, 10, -4 },
{ -0, 10, 0 },
{ 25, 10, -1 },
{ -0, 10, 0 },
{ 4, 10, 0 },
{ 4, 10, 0 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 45, 10, -1 },
{ 45, 10, -1 },
{ 15, 10, -1 },
{ 1, 10, 0 },
{ 15, 10, -1 },
{ -5, 10, -1 },
{ -15, 10, -1 },
{ 1, 10, 0 },
{ -3, 10, 0 },
{ -2, 10, 0 },
{ -35, 10, -1 },
{ -2, 10, 0 },
{ -3, 10, 0 },
{ 14067, 10, -4 },
{ -35, 10, -1 },
{ -45, 10, -1 },
{ 6636, 10, -4 },
{ -2024, 10, -4 },
{ 462, 10, -2 },
{ 462, 10, -2 },
{ 24174, 10, -4 },
{ 31077, 10, -4 },
{ 31077, 10, -4 },
{ 24174, 10, -4 },
{ 39631, 10, -4 },
{ 481, 10, -2 },
{ 50369, 10, -4 },
{ 50369, 10, -4 },
{ 481, 10, -2 },
{ 39631, 10, -4 },
{ -31, 10, -2 },
{ 212, 10, -2 },
{ -169, 10, -2 },
{ -169, 10, -2 },
{ -331, 10, -2 },
{ 20132, 10, -4 },
{ -40369, 10, -4 },
{ -381, 10, -2 },
{ -29631, 10, -4 },
{ -45, 10, -1 },
{ -512, 10, -2 },
{ -45, 10, -1 },
{ 7284, 10, -4 },
{ -7688, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
crossed,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
7,
8,
14,
17,
17,
18,
19,
19,
21,
22,
24,
27
},
aid2 {
18,
28,
11,
12,
15,
20,
22,
24,
20,
21,
23,
23,
27,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 595, 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 1
},
{
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 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 "2021.05.07"
},
value binary '00000371E07B38000000000000000000000000000001200000003C40
0000000000000001C000001E00100000000C1CE19806320483C004408802AD52D0008208002422
000888018E0CC80E663284B53B973928E4C61198A9C79888C08EC0000200001000008000040000
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-[1-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-(2-fury
l)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-[3-[(2S,6S)-2,6-dimethyl-4-morpholinyl]-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-[3-[(2S,6S)-2,6-dimethylmorpholin-4
-yl]-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-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-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-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1-(furan-2-yl)-3
-oxidanylidene-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-[1-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-(2-fury
l)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/C22H26N2O4/c1-14-7-8-18(10-15(14)2)21(25)23-20(11
-19-6-5-9-27-19)22(26)24-12-16(3)28-17(4)13-24/h5-11,16-17H,12-13H2,1-4H3,(H,2
3,25)/t16-,17-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VRIPFIWCQGNOED-IRXDYDNUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 32, 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 "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 "CC1CN(CC(O1)C)C(=O)C(=CC2=CC=CO2)NC(=O)C3=CC(=C(C=C3)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@H]1CN(C[C@@H](O1)C)C(=O)C(=CC2=CC=CO2)NC(=O)C3=CC(=C(C
=C3)C)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 { 718, 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 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 0,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}