PC-Compounds ::= {
{
id {
id cid 24427014
},
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
},
element {
s,
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,
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,
3,
4,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
12,
13,
13,
14,
14,
15,
16,
16,
17,
18,
18,
18,
20,
21,
21,
21,
22,
22,
24,
24,
25,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30
},
aid2 {
17,
19,
10,
21,
11,
30,
23,
26,
16,
19,
36,
19,
23,
26,
28,
47,
12,
13,
14,
11,
15,
12,
31,
15,
32,
17,
33,
34,
20,
22,
23,
20,
24,
27,
35,
26,
37,
38,
25,
39,
25,
40,
41,
42,
43,
44,
29,
45,
46,
48,
49,
50,
51,
52,
53
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 14,
ltop 9,
lbottom 33,
right 17,
rtop 1,
rbottom 23,
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
},
conformers {
{
x {
{ 63776, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 48255, 10, -4 },
{ 45981, 10, -4 },
{ 80413, 10, -4 },
{ 65468, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 86291, 10, -4 },
{ 54641, 10, -4 },
{ 102114, 10, -4 },
{ 70468, 10, -4 },
{ 96236, 10, -4 },
{ 54641, 10, -4 },
{ 82224, 10, -4 },
{ 55686, 10, -4 },
{ 98047, 10, -4 },
{ 88101, 10, -4 },
{ 54641, 10, -4 },
{ 112059, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 2, 10, 0 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 40611, 10, -4 },
{ 6001, 10, -3 },
{ 98758, 10, -4 },
{ 82935, 10, -4 },
{ 60747, 10, -4 },
{ 56762, 10, -4 },
{ 76057, 10, -4 },
{ 101691, 10, -4 },
{ 8558, 10, -3 },
{ 111411, 10, -4 },
{ 118225, 10, -4 },
{ 112707, 10, -4 },
{ 57196, 10, -4 },
{ 61181, 10, -4 },
{ 68671, 10, -4 },
{ 68862, 10, -4 },
{ 77331, 10, -4 },
{ 75062, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 }
},
y {
{ 22115, 10, -4 },
{ -18817, 10, -4 },
{ -8817, 10, -4 },
{ 42819, 10, -4 },
{ -38817, 10, -4 },
{ 28502, 10, -4 },
{ 38207, 10, -4 },
{ -38817, 10, -4 },
{ 11183, 10, -4 },
{ -8817, 10, -4 },
{ -3817, 10, -4 },
{ 6183, 10, -4 },
{ 6183, 10, -4 },
{ 21183, 10, -4 },
{ -3817, 10, -4 },
{ 36592, 10, -4 },
{ 26183, 10, -4 },
{ 43637, 10, -4 },
{ 29547, 10, -4 },
{ 35546, 10, -4 },
{ -23817, 10, -4 },
{ 45727, 10, -4 },
{ 36128, 10, -4 },
{ 52772, 10, -4 },
{ 53817, 10, -4 },
{ -33817, 10, -4 },
{ 42591, 10, -4 },
{ -48817, 10, -4 },
{ -53817, 10, -4 },
{ -3817, 10, -4 },
{ 9283, 10, -4 },
{ 9283, 10, -4 },
{ 24283, 10, -4 },
{ -6917, 10, -4 },
{ 29882, 10, -4 },
{ 22838, 10, -4 },
{ -24894, 10, -4 },
{ -17991, 10, -4 },
{ 46375, 10, -4 },
{ 57788, 10, -4 },
{ 59481, 10, -4 },
{ 36425, 10, -4 },
{ 41943, 10, -4 },
{ 48757, 10, -4 },
{ -47741, 10, -4 },
{ -54643, 10, -4 },
{ -35717, 10, -4 },
{ -59187, 10, -4 },
{ -56917, 10, -4 },
{ -48448, 10, -4 },
{ 1552, 10, -4 },
{ -717, 10, -4 },
{ -9187, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
10,
11,
13,
16,
16,
18,
18,
22,
24
},
aid2 {
12,
13,
11,
15,
12,
15,
20,
22,
20,
24,
25,
25
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 681, 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 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 '00000371E07B38004000000000000000000000000001000000003060
00000000000000014000001E04100000000C0CE1D80633C682C00408A802255274028218016122
100988804EECC80F2622C4B99F87382AE4D611DAE98790C0100E20000140000040004000028000
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-ethyl-2-[2-methoxy-4-[(Z)-[2-(3-methylanilino)-4-oxo-thi
azol-5-ylidene]methyl]phenoxy]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 "N-ethyl-2-[2-methoxy-4-[(Z)-[2-(3-methylanilino)-4-oxo-5-t
hiazolylidene]methyl]phenoxy]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 "N-ethyl-2-[2-methoxy-4-[(Z)-[2-(3-methylanil
ino)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]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 "N-ethyl-2-[2-methoxy-4-[(Z)-[2-(3-methylanilino)-4-oxo-1,3
-thiazol-5-ylidene]methyl]phenoxy]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 "N-ethyl-2-[2-methoxy-4-[(Z)-[2-[(3-methylphenyl)amino]-4-o
xidanylidene-1,3-thiazol-5-ylidene]methyl]phenoxy]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 "N-ethyl-2-[4-[(Z)-[4-keto-2-(m-toluidino)-2-thiazolin-5-yl
idene]methyl]-2-methoxy-phenoxy]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/C22H23N3O4S/c1-4-23-20(26)13-29-17-9-8-15(11-18(1
7)28-3)12-19-21(27)25-22(30-19)24-16-7-5-6-14(2)10-16/h5-12H,4,13H2,1-3H3,(H,2
3,26)(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 "GQYMGTLPFCVABA-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 { 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 "425.14092740"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H23N3O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "425.5"
},
{
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=C(C=C(C=C1)C=C2C(=O)N=C(S2)NC3=CC=CC(=C3)C)OC"
},
{
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=C(C=C(C=C1)/C=C\2/C(=O)N=C(S2)NC3=CC=CC(=C3)C
)OC"
},
{
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 { 114, 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 "425.14092740"
}
},
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
}
}
}