PC-Compounds ::= {
{
id {
id cid 21229885
},
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
},
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,
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,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
11,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
21,
21,
21,
23,
23,
24,
24,
25,
26,
27,
27,
27,
28,
28,
28
},
aid2 {
9,
13,
10,
16,
12,
22,
12,
13,
18,
17,
22,
39,
13,
28,
10,
11,
14,
11,
12,
15,
29,
19,
30,
20,
31,
22,
32,
33,
23,
24,
34,
35,
36,
20,
37,
38,
25,
26,
27,
25,
40,
26,
41,
42,
43,
44,
45,
46,
47,
48,
49
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 9,
ltop 1,
lbottom 12,
right 11,
rtop 29,
rbottom 8,
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
},
conformers {
{
x {
{ 107648, 10, -4 },
{ 80622, 10, -4 },
{ 117817, 10, -4 },
{ 63301, 10, -4 },
{ 122429, 10, -4 },
{ 54641, 10, -4 },
{ 121497, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 115738, 10, -4 },
{ 117429, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 132375, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 115619, 10, -4 },
{ 92573, 10, -4 },
{ 111972, 10, -4 },
{ 83913, 10, -4 },
{ 67976, 10, -4 },
{ 75947, 10, -4 },
{ 131726, 10, -4 },
{ 138541, 10, -4 },
{ 133023, 10, -4 },
{ 111972, 10, -4 },
{ 97942, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 3732, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 120635, 10, -4 },
{ 111975, 10, -4 },
{ 110603, 10, -4 }
},
y {
{ 1282, 10, -3 },
{ -12125, 10, -4 },
{ -10974, 10, -4 },
{ -2125, 10, -4 },
{ 6239, 10, -4 },
{ -17125, 10, -4 },
{ 24035, 10, -4 },
{ -12125, 10, -4 },
{ 2875, 10, -4 },
{ -17125, 10, -4 },
{ -2125, 10, -4 },
{ -1192, 10, -4 },
{ 14899, 10, -4 },
{ -17125, 10, -4 },
{ -27125, 10, -4 },
{ -17125, 10, -4 },
{ -12125, 10, -4 },
{ 5194, 10, -4 },
{ -27125, 10, -4 },
{ -32125, 10, -4 },
{ -2125, 10, -4 },
{ -12125, 10, -4 },
{ -17125, 10, -4 },
{ -2125, 10, -4 },
{ -12125, 10, -4 },
{ 2875, 10, -4 },
{ 2875, 10, -4 },
{ 32125, 10, -4 },
{ 975, 10, -4 },
{ -14025, 10, -4 },
{ -30225, 10, -4 },
{ -21874, 10, -4 },
{ -21874, 10, -4 },
{ -972, 10, -4 },
{ 4546, 10, -4 },
{ 1136, 10, -3 },
{ -30225, 10, -4 },
{ -38325, 10, -4 },
{ -23325, 10, -4 },
{ -23325, 10, -4 },
{ 975, 10, -4 },
{ -15225, 10, -4 },
{ 9075, 10, -4 },
{ 8244, 10, -4 },
{ 5975, 10, -4 },
{ -2494, 10, -4 },
{ 35769, 10, -4 },
{ 37141, 10, -4 },
{ 28481, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
10,
14,
15,
17,
17,
19,
21,
21,
23,
24
},
aid2 {
10,
14,
15,
19,
20,
23,
24,
20,
25,
26,
25,
26
}
}
}
}
}
},
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 { 641, 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 5
},
{
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 5
},
{
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 '00000371E07B30004000000000000000000000000001600000003060
00000000000000014000001E04100000000C0CA1D80633C683C00408A802255274028218016122
100988004E6CC80E2622C4B99F873828E4D611D8E98790C0200E08000000000800001000000000
100000000000000000'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-[2-[(E)-(3-methyl-2-methylimino-4-oxo-thiazolidin-5-ylid
ene)methyl]phenoxy]-N-(p-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-[2-[(E)-(3-methyl-2-methylimino-4-oxo-5-thiazolidinylide
ne)methyl]phenoxy]-N-(4-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-[2-[(E)-(3-methyl-2-methylimino-4-oxo-1,3-thiazol
idin-5-ylidene)methyl]phenoxy]-N-(4-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-[2-[(E)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-
ylidene)methyl]phenoxy]-N-(4-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-[2-[(E)-(3-methyl-2-methylimino-4-oxidanylidene-1,3-thia
zolidin-5-ylidene)methyl]phenoxy]-N-(4-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-[2-[(E)-(4-keto-3-methyl-2-methylimino-thiazolidin-5-yli
dene)methyl]phenoxy]-N-(p-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/C21H21N3O3S/c1-14-8-10-16(11-9-14)23-19(25)13-27-
17-7-5-4-6-15(17)12-18-20(26)24(3)21(22-2)28-18/h4-12H,13H2,1-3H3,(H,23,25)/b1
8-12+,22-21?"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JZIPSTWSXZWTJW-NLUKZUHQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 38, 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 "395.13036271"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H21N3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "395.5"
},
{
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=C(C=C1)NC(=O)COC2=CC=CC=C2C=C3C(=O)N(C(=NC)S3)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=CC=C(C=C1)NC(=O)COC2=CC=CC=C2/C=C/3\C(=O)N(C(=NC)S3)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 { 963, 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 "395.13036271"
}
},
count {
heavy-atom 28,
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
}
}
}