PC-Compounds ::= {
{
id {
id cid 56338934
},
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
},
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,
c,
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,
1,
2,
2,
3,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
12,
12,
13,
14,
14,
14,
16,
16,
16,
17,
17,
18,
18,
18,
19,
20,
20,
21,
21,
22,
22,
24,
25,
26,
26,
26,
28,
28,
28,
29,
29,
29
},
aid2 {
15,
17,
20,
26,
23,
27,
8,
15,
32,
15,
23,
27,
28,
49,
9,
11,
12,
14,
11,
13,
18,
30,
13,
31,
33,
34,
35,
36,
19,
21,
22,
19,
23,
37,
38,
39,
40,
24,
25,
24,
41,
25,
42,
43,
44,
27,
45,
46,
29,
47,
48,
50,
51,
52
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 17,
ltop 1,
lbottom 23,
right 19,
rtop 16,
rbottom 40,
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
},
conformers {
{
x {
{ 47026, 10, -4 },
{ 37364, 10, -4 },
{ 71753, 10, -4 },
{ 25608, 10, -4 },
{ 3732, 10, -3 },
{ 55116, 10, -4 },
{ 3962, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 54997, 10, -4 },
{ 56808, 10, -4 },
{ 54641, 10, -4 },
{ 60875, 10, -4 },
{ 43241, 10, -4 },
{ 59064, 10, -4 },
{ 45052, 10, -4 },
{ 61808, 10, -4 },
{ 53187, 10, -4 },
{ 39174, 10, -4 },
{ 41431, 10, -4 },
{ 35553, 10, -4 },
{ 33742, 10, -4 },
{ 3781, 10, -3 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 31951, 10, -4 },
{ 3732, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 51541, 10, -4 },
{ 6001, 10, -3 },
{ 57741, 10, -4 },
{ 67041, 10, -4 },
{ 6523, 10, -3 },
{ 4253, 10, -3 },
{ 55708, 10, -4 },
{ 33008, 10, -4 },
{ 46571, 10, -4 },
{ 45738, 10, -4 },
{ 28602, 10, -4 },
{ 29436, 10, -4 },
{ 45786, 10, -4 },
{ 43474, 10, -4 },
{ 40332, 10, -4 },
{ 32146, 10, -4 }
},
y {
{ -21108, 10, -4 },
{ 22467, 10, -4 },
{ -28735, 10, -4 },
{ 38647, 10, -4 },
{ -36054, 10, -4 },
{ -35121, 10, -4 },
{ 48828, 10, -4 },
{ -46054, 10, -4 },
{ -51054, 10, -4 },
{ -61054, 10, -4 },
{ -51054, 10, -4 },
{ -61054, 10, -4 },
{ -66054, 10, -4 },
{ -46054, 10, -4 },
{ -31054, 10, -4 },
{ -1804, 10, -4 },
{ -19029, 10, -4 },
{ -66054, 10, -4 },
{ -9894, 10, -4 },
{ 14377, 10, -4 },
{ 7332, 10, -4 },
{ -2849, 10, -4 },
{ -27689, 10, -4 },
{ 15422, 10, -4 },
{ 5241, 10, -4 },
{ 31602, 10, -4 },
{ 39692, 10, -4 },
{ 56918, 10, -4 },
{ 66054, 10, -4 },
{ -47954, 10, -4 },
{ -64154, 10, -4 },
{ -32954, 10, -4 },
{ -72254, 10, -4 },
{ -40684, 10, -4 },
{ -42954, 10, -4 },
{ -51423, 10, -4 },
{ -71423, 10, -4 },
{ -69154, 10, -4 },
{ -60684, 10, -4 },
{ -9246, 10, -4 },
{ 798, 10, -3 },
{ -8513, 10, -4 },
{ 21086, 10, -4 },
{ 4593, 10, -4 },
{ 28135, 10, -4 },
{ 36062, 10, -4 },
{ 60385, 10, -4 },
{ 52458, 10, -4 },
{ 49476, 10, -4 },
{ 63532, 10, -4 },
{ 71718, 10, -4 },
{ 68575, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
10,
10,
12,
16,
16,
20,
20,
21,
22
},
aid2 {
9,
11,
12,
11,
13,
13,
21,
22,
24,
25,
24,
25
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.09.13"
},
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 { 656, 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 7
},
{
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 '00000371E07B30004000000000000000000000000001000000003060
00000000000000014000001E04100000000C0CE1D80633C682C00408A802255274028218016122
100988804E6CC80E2622C4B99F873828E4D611D8E98790C0000E6000004000020000C000008000
040000000000000000'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-[4-[(Z)-[2-(2,5-dimethylanilino)-4-oxo-thiazol-5-ylidene
]methyl]phenoxy]-N-ethyl-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-[4-[(Z)-[2-(2,5-dimethylanilino)-4-oxo-5-thiazolylidene]
methyl]phenoxy]-N-ethylacetamide"
},
{
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-[4-[(Z)-[2-(2,5-dimethylanilino)-4-oxo-1,3-thiazo
l-5-ylidene]methyl]phenoxy]-N-ethylacetamide"
},
{
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-[4-[(Z)-[2-(2,5-dimethylanilino)-4-oxo-1,3-thiazol-5-yli
dene]methyl]phenoxy]-N-ethylacetamide"
},
{
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-[4-[(Z)-[2-[(2,5-dimethylphenyl)amino]-4-oxidanylidene-1
,3-thiazol-5-ylidene]methyl]phenoxy]-N-ethyl-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-[4-[(Z)-[2-(2,5-dimethylanilino)-4-keto-2-thiazolin-5-yl
idene]methyl]phenoxy]-N-ethyl-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/C22H23N3O3S/c1-4-23-20(26)13-28-17-9-7-16(8-10-17
)12-19-21(27)25-22(29-19)24-18-11-14(2)5-6-15(18)3/h5-12H,4,13H2,1-3H3,(H,23,2
6)(H,24,25,27)/b19-12-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NNHTXPGAOIQEHM-UNOMPAQXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 42, 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 "409.14601278"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H23N3O3S"
},
{
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 "CCNC(=O)COC1=CC=C(C=C1)C=C2C(=O)N=C(S2)NC3=C(C=CC(=C3)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCNC(=O)COC1=CC=C(C=C1)/C=C\2/C(=O)N=C(S2)NC3=C(C=CC(=C3)C
)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 { 105, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "409.14601278"
}
},
count {
heavy-atom 29,
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
}
}
}