PC-Compounds ::= {
{
id {
id cid 1876676
},
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
},
element {
s,
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,
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,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
12,
12,
13,
13,
14,
14,
15,
16,
16,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
25,
25,
25,
26,
26,
26
},
aid2 {
11,
16,
17,
22,
25,
6,
8,
11,
11,
17,
7,
27,
28,
9,
29,
30,
10,
31,
32,
10,
12,
13,
14,
33,
15,
34,
15,
35,
36,
17,
18,
19,
37,
20,
21,
23,
38,
24,
39,
23,
24,
40,
41,
26,
42,
43,
44,
45,
46
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 16,
ltop 1,
lbottom 17,
right 18,
rtop 19,
rbottom 37,
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
},
conformers {
{
x {
{ 73116, 10, -4 },
{ 78875, 10, -4 },
{ 106022, 10, -4 },
{ 55321, 10, -4 },
{ 65026, 10, -4 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 63981, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 79808, 10, -4 },
{ 74808, 10, -4 },
{ 89753, 10, -4 },
{ 9382, 10, -3 },
{ 87942, 10, -4 },
{ 103765, 10, -4 },
{ 101955, 10, -4 },
{ 9201, 10, -3 },
{ 107833, 10, -4 },
{ 115968, 10, -4 },
{ 120035, 10, -4 },
{ 61426, 10, -4 },
{ 57441, 10, -4 },
{ 50646, 10, -4 },
{ 42675, 10, -4 },
{ 42675, 10, -4 },
{ 50646, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 93397, 10, -4 },
{ 81776, 10, -4 },
{ 10741, 10, -3 },
{ 88365, 10, -4 },
{ 113999, 10, -4 },
{ 115535, 10, -4 },
{ 121983, 10, -4 },
{ 125699, 10, -4 },
{ 122557, 10, -4 },
{ 114371, 10, -4 }
},
y {
{ -7555, 10, -4 },
{ -32782, 10, -4 },
{ 22601, 10, -4 },
{ -6622, 10, -4 },
{ -21567, 10, -4 },
{ 3378, 10, -4 },
{ 8378, 10, -4 },
{ -11622, 10, -4 },
{ 3378, 10, -4 },
{ -6622, 10, -4 },
{ -11622, 10, -4 },
{ 8725, 10, -4 },
{ -11969, 10, -4 },
{ 3586, 10, -4 },
{ -683, 10, -3 },
{ -14986, 10, -4 },
{ -23646, 10, -4 },
{ -13941, 10, -4 },
{ -4805, 10, -4 },
{ 3285, 10, -4 },
{ -376, 10, -3 },
{ 13466, 10, -4 },
{ 1242, 10, -3 },
{ 5375, 10, -4 },
{ 23646, 10, -4 },
{ 32782, 10, -4 },
{ 2301, 10, -4 },
{ 9204, 10, -4 },
{ 13128, 10, -4 },
{ 13128, 10, -4 },
{ -16372, 10, -4 },
{ -16372, 10, -4 },
{ 14924, 10, -4 },
{ -18168, 10, -4 },
{ 6707, 10, -4 },
{ -9951, 10, -4 },
{ -18957, 10, -4 },
{ 2637, 10, -4 },
{ -8776, 10, -4 },
{ 17436, 10, -4 },
{ 6023, 10, -4 },
{ 17461, 10, -4 },
{ 22146, 10, -4 },
{ 3026, 10, -3 },
{ 38446, 10, -4 },
{ 35304, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
12,
13,
14,
19,
19,
20,
21,
22,
22
},
aid2 {
10,
12,
13,
14,
15,
15,
20,
21,
23,
24,
23,
24
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 581, 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 "2021.10.14"
},
value ival 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E07B30004000000000000000000000000001000000003C60
80000000000000B14000001E04000000000C04E1D806330683000408A802215234008218016020
100988000E0CC80C262284B91B863828E4C01188A98790C0800EA0000000001000004000000000
200000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(5Z)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-ethoxypheny
l)methylene]thiazol-4-one"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(5Z)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-ethoxypheny
l)methylidene]-4-thiazolone"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(5Z)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[
(4-ethoxyphenyl)methylidene]-1,3-thiazol-4-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(5Z)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-ethoxypheny
l)methylidene]-1,3-thiazol-4-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(5Z)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-ethoxypheny
l)methylidene]-1,3-thiazol-4-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(5Z)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-ethoxybenzyl
idene)-2-thiazolin-4-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H20N2O2S/c1-2-25-18-9-7-15(8-10-18)13-19-20(24
)22-21(26-19)23-12-11-16-5-3-4-6-17(16)14-23/h3-10,13H,2,11-12,14H2,1H3/b19-13-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "GFWYSMNJYTWKSW-UYRXBGFRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 43, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "364.12454906"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H20N2O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "364.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCOC1=CC=C(C=C1)C=C2C(=O)N=C(S2)N3CCC4=CC=CC=C4C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCOC1=CC=C(C=C1)/C=C\2/C(=O)N=C(S2)N3CCC4=CC=CC=C4C3"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 672, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "364.12454906"
}
},
count {
heavy-atom 26,
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
}
}
}