PC-Compounds ::= {
{
id {
id cid 6028204
},
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
},
element {
o,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
13,
13,
13,
14,
14,
15,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
22,
23,
23,
24,
25,
25,
25,
26,
27,
27,
27,
28,
28,
29,
29,
30
},
aid2 {
12,
15,
26,
30,
21,
8,
11,
12,
14,
15,
43,
16,
21,
44,
9,
31,
32,
10,
33,
34,
12,
35,
36,
13,
37,
38,
14,
39,
40,
41,
42,
16,
20,
21,
22,
23,
19,
22,
25,
24,
27,
26,
45,
46,
24,
47,
48,
49,
50,
51,
28,
52,
53,
54,
29,
55,
30,
56,
57
},
order {
double,
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,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 16,
ltop 7,
lbottom 15,
right 20,
rtop 45,
rbottom 26,
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
},
conformers {
{
x {
{ 45873, 10, -4 },
{ 58364, 10, -4 },
{ 9929, 10, -3 },
{ 58364, 10, -4 },
{ 32024, 10, -4 },
{ 62024, 10, -4 },
{ 75685, 10, -4 },
{ 22079, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 37024, 10, -4 },
{ 36092, 10, -4 },
{ 47024, 10, -4 },
{ 52024, 10, -4 },
{ 67024, 10, -4 },
{ 75685, 10, -4 },
{ 67024, 10, -4 },
{ 58364, 10, -4 },
{ 67024, 10, -4 },
{ 84345, 10, -4 },
{ 67024, 10, -4 },
{ 58364, 10, -4 },
{ 75685, 10, -4 },
{ 75685, 10, -4 },
{ 49704, 10, -4 },
{ 89345, 10, -4 },
{ 67024, 10, -4 },
{ 85278, 10, -4 },
{ 92709, 10, -4 },
{ 101369, 10, -4 },
{ 15913, 10, -4 },
{ 22079, 10, -4 },
{ 17478, 10, -4 },
{ 14103, 10, -4 },
{ 33268, 10, -4 },
{ 25016, 10, -4 },
{ 31198, 10, -4 },
{ 38101, 10, -4 },
{ 5285, 10, -3 },
{ 45948, 10, -4 },
{ 46198, 10, -4 },
{ 53101, 10, -4 },
{ 65124, 10, -4 },
{ 81054, 10, -4 },
{ 89714, 10, -4 },
{ 52995, 10, -4 },
{ 81054, 10, -4 },
{ 81054, 10, -4 },
{ 46604, 10, -4 },
{ 44334, 10, -4 },
{ 52804, 10, -4 },
{ 60824, 10, -4 },
{ 67024, 10, -4 },
{ 73224, 10, -4 },
{ 79213, 10, -4 },
{ 92061, 10, -4 },
{ 107033, 10, -4 }
},
y {
{ 46292, 10, -4 },
{ 4096, 10, -4 },
{ 18802, 10, -4 },
{ -5904, 10, -4 },
{ 35077, 10, -4 },
{ 17756, 10, -4 },
{ -5904, 10, -4 },
{ 36122, 10, -4 },
{ 45904, 10, -4 },
{ 50904, 10, -4 },
{ 26417, 10, -4 },
{ 44212, 10, -4 },
{ 26417, 10, -4 },
{ 17756, 10, -4 },
{ 9096, 10, -4 },
{ 4096, 10, -4 },
{ -20904, 10, -4 },
{ -35904, 10, -4 },
{ -40904, 10, -4 },
{ 9096, 10, -4 },
{ -10904, 10, -4 },
{ -25904, 10, -4 },
{ -25904, 10, -4 },
{ -35904, 10, -4 },
{ -40904, 10, -4 },
{ 17756, 10, -4 },
{ -50904, 10, -4 },
{ 26892, 10, -4 },
{ 33583, 10, -4 },
{ 28583, 10, -4 },
{ 35474, 10, -4 },
{ 29922, 10, -4 },
{ 51568, 10, -4 },
{ 43988, 10, -4 },
{ 55052, 10, -4 },
{ 5592, 10, -3 },
{ 24296, 10, -4 },
{ 20311, 10, -4 },
{ 28537, 10, -4 },
{ 32523, 10, -4 },
{ 15636, 10, -4 },
{ 11651, 10, -4 },
{ 23126, 10, -4 },
{ -9004, 10, -4 },
{ 5996, 10, -4 },
{ -22804, 10, -4 },
{ -22804, 10, -4 },
{ -39004, 10, -4 },
{ -35534, 10, -4 },
{ -44004, 10, -4 },
{ -46273, 10, -4 },
{ -50904, 10, -4 },
{ -57104, 10, -4 },
{ -50904, 10, -4 },
{ 28181, 10, -4 },
{ 39749, 10, -4 },
{ 31105, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
17,
17,
18,
18,
19,
23,
26,
28,
29
},
aid2 {
26,
30,
22,
23,
19,
22,
24,
24,
28,
29,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2007.06.29"
},
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 { 663, 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 8
},
{
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 '00000371E07B38000000000000000000000000000001624000003000
0000000000000001C000001E00100000000C0CE19806320483C004408802AD52D0008208002422
000888818E0CC80C663284F53B963928E4D61188A9C79C88C08EC0000200001000008000040000
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-[3-(2-oxopyrrolidin-1-yl)propylcarbam
oyl]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-[3-(2-oxo-1-pyrrolidinyl)prop
ylamino]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-[3-(2-oxopyrro
lidin-1-yl)propylamino]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-[3-(2-oxopyrrolidin-1-yl)pro
pylamino]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-[3-(2-oxidanyliden
epyrrolidin-1-yl)propylamino]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-[3-(2-ketopyrrolidino)propylcarbamoyl
]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/C23H27N3O4/c1-16-8-9-18(14-17(16)2)22(28)25-20(15
-19-6-4-13-30-19)23(29)24-10-5-12-26-11-3-7-21(26)27/h4,6,8-9,13-15H,3,5,7,10-
12H2,1-2H3,(H,24,29)(H,25,28)/b20-15+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JILNJMGHFSGFAD-HMMYKYKNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 24, 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 "409.20015635"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H27N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "409.5"
},
{
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)NCCCN3CCCC3=O)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)NCCCN3CCCC3=O)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 { 916, 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 "409.20015635"
}
},
count {
heavy-atom 30,
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
}
}
}