PC-Compounds ::= {
{
id {
id cid 53377412
},
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,
54,
55,
56,
57
},
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
12,
13,
13,
14,
14,
15,
16,
16,
17,
18,
18,
18,
19,
20,
20,
20,
21,
23,
23,
23,
25,
25,
26,
26,
27,
28,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32
},
aid2 {
21,
22,
15,
24,
30,
27,
31,
28,
32,
10,
12,
15,
19,
22,
22,
24,
10,
11,
33,
34,
35,
36,
12,
13,
14,
16,
37,
17,
38,
18,
17,
19,
39,
20,
40,
41,
21,
42,
43,
44,
45,
24,
25,
26,
28,
46,
27,
47,
29,
29,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 8,
ltop -1,
lbottom 22,
right 24,
rtop 3,
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,
54,
55,
56,
57
},
conformers {
{
x {
{ 66537, 10, -4 },
{ 114234, 10, -4 },
{ 53457, 10, -4 },
{ 53903, 10, -4 },
{ 25878, 10, -4 },
{ 117806, 10, -4 },
{ 81318, 10, -4 },
{ 67469, 10, -4 },
{ 117806, 10, -4 },
{ 123642, 10, -4 },
{ 108344, 10, -4 },
{ 108344, 10, -4 },
{ 99684, 10, -4 },
{ 99684, 10, -4 },
{ 120913, 10, -4 },
{ 91024, 10, -4 },
{ 91024, 10, -4 },
{ 130698, 10, -4 },
{ 82363, 10, -4 },
{ 133805, 10, -4 },
{ 73228, 10, -4 },
{ 71537, 10, -4 },
{ 51646, 10, -4 },
{ 57524, 10, -4 },
{ 41701, 10, -4 },
{ 55714, 10, -4 },
{ 49836, 10, -4 },
{ 35823, 10, -4 },
{ 3989, 10, -3 },
{ 59334, 10, -4 },
{ 48025, 10, -4 },
{ 2, 10, 0 },
{ 12318, 10, -3 },
{ 115296, 10, -4 },
{ 128251, 10, -4 },
{ 128251, 10, -4 },
{ 99684, 10, -4 },
{ 99684, 10, -4 },
{ 85654, 10, -4 },
{ 136836, 10, -4 },
{ 130904, 10, -4 },
{ 127911, 10, -4 },
{ 135731, 10, -4 },
{ 139698, 10, -4 },
{ 71939, 10, -4 },
{ 39179, 10, -4 },
{ 6188, 10, -3 },
{ 36246, 10, -4 },
{ 6435, 10, -3 },
{ 62979, 10, -4 },
{ 54319, 10, -4 },
{ 43009, 10, -4 },
{ 44381, 10, -4 },
{ 53041, 10, -4 },
{ 14984, 10, -4 },
{ 16356, 10, -4 },
{ 25016, 10, -4 }
},
y {
{ 3209, 10, -4 },
{ -35151, 10, -4 },
{ 31185, 10, -4 },
{ -12402, 10, -4 },
{ 796, 10, -3 },
{ -18203, 10, -4 },
{ 979, 10, -3 },
{ 21004, 10, -4 },
{ -2108, 10, -4 },
{ -10155, 10, -4 },
{ -5155, 10, -4 },
{ -15155, 10, -4 },
{ -155, 10, -4 },
{ -20155, 10, -4 },
{ -27708, 10, -4 },
{ -5155, 10, -4 },
{ -15155, 10, -4 },
{ -2977, 10, -3 },
{ -155, 10, -4 },
{ -39275, 10, -4 },
{ -4223, 10, -4 },
{ 11869, 10, -4 },
{ 1396, 10, -3 },
{ 2205, 10, -3 },
{ 15005, 10, -4 },
{ 4824, 10, -4 },
{ -3266, 10, -4 },
{ 6915, 10, -4 },
{ -2221, 10, -4 },
{ 39275, 10, -4 },
{ -20492, 10, -4 },
{ -13, 10, -3 },
{ 984, 10, -4 },
{ 3561, 10, -4 },
{ -14303, 10, -4 },
{ -6008, 10, -4 },
{ 6045, 10, -4 },
{ -26355, 10, -4 },
{ -18255, 10, -4 },
{ -28897, 10, -4 },
{ -23574, 10, -4 },
{ -41201, 10, -4 },
{ -45168, 10, -4 },
{ -37349, 10, -4 },
{ -10287, 10, -4 },
{ 20669, 10, -4 },
{ 4176, 10, -4 },
{ -7237, 10, -4 },
{ 35631, 10, -4 },
{ 44291, 10, -4 },
{ 4292, 10, -3 },
{ -16848, 10, -4 },
{ -25508, 10, -4 },
{ -24136, 10, -4 },
{ 3514, 10, -4 },
{ -5146, 10, -4 },
{ -3775, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
7,
7,
11,
11,
12,
13,
14,
16,
19,
23,
23,
25,
26,
27,
28
},
aid2 {
21,
22,
19,
22,
12,
13,
14,
16,
17,
17,
21,
25,
26,
28,
27,
29,
29
}
}
}
}
}
},
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 { 666, 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 7
},
{
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 0
},
{
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 '00000371E07B3800400000000000000000000000000162C000003060
0000000000005801D000001E04000000000C0CC5DE06B3D793081408AC032572740082F8A9612A
380888353E6C988C27A2E4B19B84302865C617C8E827D0E0FC0E08000308000200001000061000
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 "methyl
(1E)-3,5-dimethoxy-N-[4-(1-propanoylindolin-5-yl)thiazol-2-yl]benzenecarboxim
idate"
},
{
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 "(1E)-3,5-dimethoxy-N-[4-[1-(1-oxopropyl)-2,3-dihydroindol-
5-yl]-2-thiazolyl]benzenecarboximidic acid methyl ester"
},
{
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 "methyl
(1E)-3,5-dimethoxy-N-[4-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3
-thiazol-2-yl]benzenecarboximidate"
},
{
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 "methyl
(1E)-3,5-dimethoxy-N-[4-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]
benzenecarboximidate"
},
{
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 "methyl
(1E)-3,5-dimethoxy-N-[4-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]
benzenecarboximidate"
},
{
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 "(1E)-3,5-dimethoxy-N-[4-(1-propionylindolin-5-yl)thiazol-2
-yl]benzenecarboximidic acid methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H25N3O4S/c1-5-22(28)27-9-8-16-10-15(6-7-21(16)
27)20-14-32-24(25-20)26-23(31-4)17-11-18(29-2)13-19(12-17)30-3/h6-7,10-14H,5,8
-9H2,1-4H3/b26-23+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SPHFKGMFSJRMIR-WNAAXNPUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 44, 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 "451.15657746"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H25N3O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "451.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)N=C(C4=CC(=CC(=C4)OC)O
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 "CCC(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)/N=C(\C4=CC(=CC(=C4)OC
)OC)/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 { 102, 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 "451.15657746"
}
},
count {
heavy-atom 32,
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
}
}
}