PC-Compounds ::= {
{
id {
id cid 46499178
},
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 26,
rbottom 45,
parity same,
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 {
{ 45691, 10, -4 },
{ 3675, 10, -3 },
{ 72437, 10, -4 },
{ 3675, 10, -3 },
{ 2809, 10, -3 },
{ 45411, 10, -4 },
{ 54071, 10, -4 },
{ 2, 10, 0 },
{ 2309, 10, -3 },
{ 3309, 10, -3 },
{ 2809, 10, -3 },
{ 3618, 10, -3 },
{ 3675, 10, -3 },
{ 3675, 10, -3 },
{ 45411, 10, -4 },
{ 54071, 10, -4 },
{ 45411, 10, -4 },
{ 3675, 10, -3 },
{ 45411, 10, -4 },
{ 62731, 10, -4 },
{ 45411, 10, -4 },
{ 3675, 10, -3 },
{ 54071, 10, -4 },
{ 54071, 10, -4 },
{ 2809, 10, -3 },
{ 71391, 10, -4 },
{ 45411, 10, -4 },
{ 80527, 10, -4 },
{ 87218, 10, -4 },
{ 82218, 10, -4 },
{ 14336, 10, -4 },
{ 169, 10, -2 },
{ 23738, 10, -4 },
{ 17026, 10, -4 },
{ 39155, 10, -4 },
{ 32442, 10, -4 },
{ 21984, 10, -4 },
{ 2597, 10, -3 },
{ 42856, 10, -4 },
{ 38871, 10, -4 },
{ 30645, 10, -4 },
{ 3463, 10, -3 },
{ 5078, 10, -3 },
{ 5944, 10, -3 },
{ 62731, 10, -4 },
{ 31381, 10, -4 },
{ 5944, 10, -3 },
{ 5944, 10, -3 },
{ 2499, 10, -3 },
{ 22721, 10, -4 },
{ 3119, 10, -3 },
{ 39211, 10, -4 },
{ 45411, 10, -4 },
{ 51611, 10, -4 },
{ 81816, 10, -4 },
{ 93384, 10, -4 },
{ 8474, 10, -3 }
},
y {
{ 45094, 10, -4 },
{ -2694, 10, -4 },
{ -12639, 10, -4 },
{ -12694, 10, -4 },
{ 42306, 10, -4 },
{ 12306, 10, -4 },
{ -12694, 10, -4 },
{ 48184, 10, -4 },
{ 57694, 10, -4 },
{ 57694, 10, -4 },
{ 32306, 10, -4 },
{ 48184, 10, -4 },
{ 27306, 10, -4 },
{ 17306, 10, -4 },
{ 2306, 10, -4 },
{ -2694, 10, -4 },
{ -27694, 10, -4 },
{ -42694, 10, -4 },
{ -47694, 10, -4 },
{ 2306, 10, -4 },
{ -17694, 10, -4 },
{ -32694, 10, -4 },
{ -32694, 10, -4 },
{ -42694, 10, -4 },
{ -47694, 10, -4 },
{ -2694, 10, -4 },
{ -57694, 10, -4 },
{ 1373, 10, -4 },
{ -6058, 10, -4 },
{ -14719, 10, -4 },
{ 50705, 10, -4 },
{ 42814, 10, -4 },
{ 6386, 10, -3 },
{ 58983, 10, -4 },
{ 58983, 10, -4 },
{ 6386, 10, -3 },
{ 33382, 10, -4 },
{ 2648, 10, -3 },
{ 26229, 10, -4 },
{ 33132, 10, -4 },
{ 18382, 10, -4 },
{ 1148, 10, -3 },
{ 15406, 10, -4 },
{ -15794, 10, -4 },
{ 8506, 10, -4 },
{ -29594, 10, -4 },
{ -29594, 10, -4 },
{ -45794, 10, -4 },
{ -42325, 10, -4 },
{ -50794, 10, -4 },
{ -53064, 10, -4 },
{ -57694, 10, -4 },
{ -63894, 10, -4 },
{ -57694, 10, -4 },
{ 7438, 10, -4 },
{ -541, 10, -3 },
{ -20382, 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 "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 { 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-[(Z)-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-[(Z)-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-[(Z)-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-[(Z)-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-[(Z)-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-[(Z)-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-HKWRFOASSA-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
}
}
}