PC-Compounds ::= {
{
id {
id cid 2252839
},
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
},
element {
s,
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,
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,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
12,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
18,
18,
18,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27,
27
},
aid2 {
13,
19,
17,
19,
20,
8,
10,
15,
17,
18,
19,
20,
21,
41,
9,
14,
11,
12,
11,
16,
28,
13,
29,
17,
30,
31,
32,
33,
34,
35,
36,
37,
38,
20,
39,
40,
22,
24,
23,
42,
25,
27,
26,
43,
26,
44,
45,
46,
47,
48
},
order {
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 12,
ltop 9,
lbottom 29,
right 13,
rtop 1,
rbottom 17,
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
},
conformers {
{
x {
{ 70468, 10, -4 },
{ 48255, 10, -4 },
{ 65856, 10, -4 },
{ 54641, 10, -4 },
{ 95307, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 86172, 10, -4 },
{ 7948, 10, -3 },
{ 94262, 10, -4 },
{ 8448, 10, -3 },
{ 69535, 10, -4 },
{ 65468, 10, -4 },
{ 84093, 10, -4 },
{ 103967, 10, -4 },
{ 101693, 10, -4 },
{ 55686, 10, -4 },
{ 45981, 10, -4 },
{ 63776, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 81959, 10, -4 },
{ 65891, 10, -4 },
{ 78028, 10, -4 },
{ 82804, 10, -4 },
{ 90157, 10, -4 },
{ 100867, 10, -4 },
{ 109337, 10, -4 },
{ 107067, 10, -4 },
{ 105842, 10, -4 },
{ 106301, 10, -4 },
{ 97545, 10, -4 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 31951, 10, -4 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 5135, 10, -3 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ 10625, 10, -4 },
{ 23898, 10, -4 },
{ -6588, 10, -4 },
{ -12739, 10, -4 },
{ 26102, 10, -4 },
{ 7261, 10, -4 },
{ -12739, 10, -4 },
{ 22035, 10, -4 },
{ 29466, 10, -4 },
{ 36048, 10, -4 },
{ 38127, 10, -4 },
{ 28421, 10, -4 },
{ 19286, 10, -4 },
{ 12253, 10, -4 },
{ 21102, 10, -4 },
{ 42739, 10, -4 },
{ 17206, 10, -4 },
{ 2261, 10, -4 },
{ 3194, 10, -4 },
{ -7739, 10, -4 },
{ -22739, 10, -4 },
{ -27739, 10, -4 },
{ -37739, 10, -4 },
{ -27739, 10, -4 },
{ -42739, 10, -4 },
{ -37739, 10, -4 },
{ -42739, 10, -4 },
{ 43791, 10, -4 },
{ 33437, 10, -4 },
{ 13542, 10, -4 },
{ 6189, 10, -4 },
{ 10964, 10, -4 },
{ 15733, 10, -4 },
{ 18002, 10, -4 },
{ 26472, 10, -4 },
{ 38131, 10, -4 },
{ 46887, 10, -4 },
{ 47346, 10, -4 },
{ 8087, 10, -4 },
{ 1185, 10, -4 },
{ -9639, 10, -4 },
{ -24639, 10, -4 },
{ -24639, 10, -4 },
{ -48939, 10, -4 },
{ -40839, 10, -4 },
{ -37369, 10, -4 },
{ -45839, 10, -4 },
{ -48108, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
8,
9,
10,
21,
21,
22,
23,
24,
25
},
aid2 {
8,
10,
9,
11,
11,
22,
24,
23,
25,
26,
26
}
}
}
}
}
},
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 { 65, 10, 1 }
},
{
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 '00000371E07B3000400000000000000000000000000162C000003000
0000000000000001C000001E04100000000C08C1DE0432C093CC1008A803257254008280206102
3008D820B864D80860E2C091B1942008609620C8C9871080000E00000040000000000000008000
000000000000000000'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 "2-[(5Z)-2,4-dioxo-5-[(1,2,5-trimethylpyrrol-3-yl)methylene
]thiazolidin-3-yl]-N-(m-tolyl)acetamide"
},
{
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 "2-[(5Z)-2,4-dioxo-5-[(1,2,5-trimethyl-3-pyrrolyl)methylide
ne]-3-thiazolidinyl]-N-(3-methylphenyl)acetamide"
},
{
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 "2-[(5Z)-2,4-dioxo-5-[(1,2,5-trimethylpyrrol-3-yl)me
thylidene]-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide"
},
{
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 "2-[(5Z)-2,4-dioxo-5-[(1,2,5-trimethylpyrrol-3-yl)methylide
ne]-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide"
},
{
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 "2-[(5Z)-2,4-bis(oxidanylidene)-5-[(1,2,5-trimethylpyrrol-3
-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)ethanamide"
},
{
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 "2-[(5Z)-2,4-diketo-5-[(1,2,5-trimethylpyrrol-3-yl)methylen
e]thiazolidin-3-yl]-N-(m-tolyl)acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H21N3O3S/c1-12-6-5-7-16(8-12)21-18(24)11-23-19
(25)17(27-20(23)26)10-15-9-13(2)22(4)14(15)3/h5-10H,11H2,1-4H3,(H,21,24)/b17-1
0-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FUWWUGSWWBLLEW-YVLHZVERSA-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 "383.13036271"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H21N3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "383.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC(=CC=C1)NC(=O)CN2C(=O)C(=CC3=C(N(C(=C3)C)C)C)SC2=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC(=CC=C1)NC(=O)CN2C(=O)/C(=C/C3=C(N(C(=C3)C)C)C)/SC2=O"
},
{
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 { 967, 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 "383.13036271"
}
},
count {
heavy-atom 27,
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
}
}
}