PC-Compounds ::= {
{
id {
id cid 15945127
},
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 {
s,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
15,
15,
16,
17,
18,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
31,
31,
31
},
aid2 {
18,
19,
10,
15,
13,
16,
14,
17,
19,
30,
31,
11,
17,
19,
12,
14,
39,
13,
14,
32,
12,
33,
34,
35,
36,
37,
38,
16,
20,
21,
18,
22,
23,
40,
24,
41,
25,
42,
24,
43,
44,
26,
27,
28,
45,
29,
46,
30,
47,
30,
48,
49,
50,
51
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 2,
top 13,
bottom 14,
below 32,
parity any,
type tetrahedral
},
planar {
left 18,
ltop 1,
lbottom 17,
right 22,
rtop 42,
rbottom 25,
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 {
{ 109449, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 109836, 10, -4 },
{ 92236, 10, -4 },
{ 140663, 10, -4 },
{ 98622, 10, -4 },
{ 72641, 10, -4 },
{ 55321, 10, -4 },
{ 89962, 10, -4 },
{ 81301, 10, -4 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 107757, 10, -4 },
{ 114449, 10, -4 },
{ 99667, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 124394, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 128461, 10, -4 },
{ 122583, 10, -4 },
{ 138406, 10, -4 },
{ 126651, 10, -4 },
{ 142474, 10, -4 },
{ 136596, 10, -4 },
{ 150609, 10, -4 },
{ 55321, 10, -4 },
{ 93947, 10, -4 },
{ 85976, 10, -4 },
{ 77316, 10, -4 },
{ 85287, 10, -4 },
{ 61426, 10, -4 },
{ 57441, 10, -4 },
{ 72641, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 128038, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 116417, 10, -4 },
{ 142051, 10, -4 },
{ 123006, 10, -4 },
{ 14864, 10, -3 },
{ 151257, 10, -4 },
{ 156775, 10, -4 },
{ 14996, 10, -3 }
},
y {
{ -2134, 10, -3 },
{ -9316, 10, -4 },
{ 10684, 10, -4 },
{ -19316, 10, -4 },
{ 4533, 10, -4 },
{ -25952, 10, -4 },
{ 24907, 10, -4 },
{ -9316, 10, -4 },
{ -4316, 10, -4 },
{ -4316, 10, -4 },
{ -4316, 10, -4 },
{ -9316, 10, -4 },
{ 5684, 10, -4 },
{ -9316, 10, -4 },
{ -4316, 10, -4 },
{ 5684, 10, -4 },
{ -5249, 10, -4 },
{ -1268, 10, -3 },
{ -19261, 10, -4 },
{ -9662, 10, -4 },
{ 11031, 10, -4 },
{ -11635, 10, -4 },
{ -4524, 10, -4 },
{ 5892, 10, -4 },
{ -2499, 10, -4 },
{ 5591, 10, -4 },
{ -1454, 10, -4 },
{ 14726, 10, -4 },
{ 7682, 10, -4 },
{ 15772, 10, -4 },
{ 25952, 10, -4 },
{ -10516, 10, -4 },
{ 434, 10, -4 },
{ 434, 10, -4 },
{ -14065, 10, -4 },
{ -14065, 10, -4 },
{ 4607, 10, -4 },
{ 1151, 10, -3 },
{ 1884, 10, -4 },
{ -15862, 10, -4 },
{ 1723, 10, -3 },
{ -16651, 10, -4 },
{ -7645, 10, -4 },
{ 9013, 10, -4 },
{ 4943, 10, -4 },
{ -647, 10, -3 },
{ 19742, 10, -4 },
{ 833, 10, -3 },
{ 19786, 10, -4 },
{ 266, 10, -2 },
{ 32118, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
15,
15,
16,
20,
21,
23,
25,
25,
26,
27,
28,
29
},
aid2 {
14,
16,
20,
21,
23,
24,
24,
26,
27,
28,
29,
30,
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 { 721, 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 7
},
{
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 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 '00000371E07B38004000000000000000000000000001600000003460
80000000000000914000001E04100000000C14E1D806320683C004088802215210028208006020
100888814E88C80F662684311E973822A6F6319AA98780C0000E20000000000040004000000000
008000000000000000'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-[2-[(5E)-5-[(4-methoxyphenyl)methylene]-2,4-dioxo-thiazo
lidin-3-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide"
},
{
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-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-3-th
iazolidinyl]ethyl]-2,3-dihydro-1,4-benzodioxin-3-carboxamide"
},
{
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-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-
2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxami
de"
},
{
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-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-
thiazolidin-3-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide"
},
{
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-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-bis(oxidan
ylidene)-1,3-thiazolidin-3-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide"
},
{
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-[2-[(5E)-2,4-diketo-5-p-anisylidene-thiazolidin-3-yl]eth
yl]-2,3-dihydro-1,4-benzodioxin-3-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H20N2O6S/c1-28-15-8-6-14(7-9-15)12-19-21(26)24
(22(27)31-19)11-10-23-20(25)18-13-29-16-4-2-3-5-17(16)30-18/h2-9,12,18H,10-11,
13H2,1H3,(H,23,25)/b19-12+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JLXJZVIFHCHJSG-XDHOZWIPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 31, 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 "440.10420754"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H20N2O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "440.5"
},
{
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=C(C=C1)C=C2C(=O)N(C(=O)S2)CCNC(=O)C3COC4=CC=CC=C4O3"
},
{
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=C(C=C1)/C=C/2\C(=O)N(C(=O)S2)CCNC(=O)C3COC4=CC=CC=
C4O3"
},
{
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 { 12, 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 "440.10420754"
}
},
count {
heavy-atom 31,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}