PC-Compounds ::= {
{
id {
id cid 53092422
},
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,
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,
7,
7,
7,
8,
8,
10,
10,
11,
11,
12,
13,
14,
14,
15,
16,
17,
17,
17,
18,
19,
19,
20,
21,
21,
21,
22,
22,
22,
23,
24,
24,
25,
25,
25,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31
},
aid2 {
9,
16,
10,
11,
13,
23,
9,
13,
14,
8,
9,
12,
23,
39,
10,
15,
32,
33,
12,
19,
18,
15,
16,
34,
35,
21,
18,
20,
22,
36,
20,
37,
38,
40,
41,
42,
43,
44,
45,
24,
26,
46,
26,
27,
28,
47,
29,
48,
30,
49,
31,
50,
31,
51,
52
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 24,
ltop 23,
lbottom 46,
right 26,
rtop 47,
rbottom 25,
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,
50,
51,
52
},
conformers {
{
x {
{ 107404, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 2866, 10, -3 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 107404, 10, -4 },
{ 80622, 10, -4 },
{ 113241, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 123241, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 67976, 10, -4 },
{ 75947, 10, -4 },
{ 109331, 10, -4 },
{ 75252, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 5135, 10, -3 },
{ 123241, 10, -4 },
{ 129441, 10, -4 },
{ 123241, 10, -4 },
{ 2556, 10, -3 },
{ 23291, 10, -4 },
{ 3176, 10, -3 },
{ 4269, 10, -3 },
{ 23291, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 2866, 10, -3 }
},
y {
{ -23047, 10, -4 },
{ -2, 10, 0 },
{ 5, 10, -1 },
{ -1, 10, 0 },
{ -1, 10, 0 },
{ -25, 10, -1 },
{ -1, 10, 0 },
{ -2, 10, 0 },
{ -2, 10, 0 },
{ -25, 10, -1 },
{ -25, 10, -1 },
{ -2, 10, 0 },
{ -5, 10, -1 },
{ -6953, 10, -4 },
{ -1, 10, 0 },
{ -15, 10, -1 },
{ -35, 10, -1 },
{ -25, 10, -1 },
{ -35, 10, -1 },
{ -4, 10, 0 },
{ -15, 10, -1 },
{ -4, 10, 0 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ 2, 10, 0 },
{ 1, 10, 0 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 4, 10, 0 },
{ -2975, 10, -3 },
{ -2975, 10, -3 },
{ -1059, 10, -4 },
{ -69, 10, -2 },
{ -219, 10, -2 },
{ -381, 10, -2 },
{ -462, 10, -2 },
{ -69, 10, -2 },
{ -212, 10, -2 },
{ -15, 10, -1 },
{ -88, 10, -2 },
{ -34631, 10, -4 },
{ -431, 10, -2 },
{ -45369, 10, -4 },
{ 81, 10, -2 },
{ 69, 10, -2 },
{ 219, 10, -2 },
{ 219, 10, -2 },
{ 381, 10, -2 },
{ 381, 10, -2 },
{ 462, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
5,
5,
5,
6,
6,
8,
11,
11,
12,
13,
14,
17,
17,
19,
25,
25,
27,
28,
29,
30
},
aid2 {
9,
16,
9,
13,
14,
8,
9,
15,
12,
19,
18,
15,
16,
18,
20,
20,
27,
28,
29,
30,
31,
31
}
}
}
}
}
},
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 { 826, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 6
},
{
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 '00000371E07B30004000000000000000000000000001000000003060
80000000000040014000001E04100000000C0CE1D80633C683C00408A802255674008218016122
100988000F6CC80E2622C4B99B873828E4D611D8E9C790C0000E20000040000010004000008000
002000000000000000'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 "(E)-N-[5-methyl-2-[(2-methyl-5-oxo-thiazolo[3,2-a]pyrimidi
n-7-yl)methoxy]phenyl]-3-phenyl-prop-2-enamide"
},
{
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 "(E)-N-[5-methyl-2-[(2-methyl-5-oxo-7-thiazolo[3,2-a]pyrimi
dinyl)methoxy]phenyl]-3-phenyl-2-propenamide"
},
{
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 "(E)-N-[5-methyl-2-[(2-methyl-5-oxo-[1,3]thia
zolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-3-phenylprop-2-enamide"
},
{
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 "(E)-N-[5-methyl-2-[(2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyr
imidin-7-yl)methoxy]phenyl]-3-phenylprop-2-enamide"
},
{
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 "(E)-N-[5-methyl-2-[(2-methyl-5-oxidanylidene-[1,3]thiazolo
[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-3-phenyl-prop-2-enamide"
},
{
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 "(E)-N-[2-[(5-keto-2-methyl-thiazolo[3,2-a]pyrimidin-7-yl)m
ethoxy]-5-methyl-phenyl]-3-phenyl-acrylamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C24H21N3O3S/c1-16-8-10-21(20(12-16)26-22(28)11-9-
18-6-4-3-5-7-18)30-15-19-13-23(29)27-14-17(2)31-24(27)25-19/h3-14H,15H2,1-2H3,
(H,26,28)/b11-9+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "IKGDOMRGQZWJKY-PKNBQFBNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 37, 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 "431.13036271"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C24H21N3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "431.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC(=C(C=C1)OCC2=CC(=O)N3C=C(SC3=N2)C)NC(=O)C=CC4=CC=CC
=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC(=C(C=C1)OCC2=CC(=O)N3C=C(SC3=N2)C)NC(=O)/C=C/C4=CC=
CC=C4"
},
{
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 { 963, 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 "431.13036271"
}
},
count {
heavy-atom 31,
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
}
}
}