PC-Compounds ::= {
{
id {
id cid 53377425
},
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,
4,
4,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
12,
13,
13,
14,
14,
15,
15,
16,
17,
18,
18,
18,
19,
20,
20,
20,
21,
23,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
29,
30,
31,
31,
31,
32,
32,
32
},
aid2 {
21,
22,
16,
23,
28,
31,
29,
32,
10,
12,
16,
19,
22,
22,
23,
25,
10,
11,
33,
34,
35,
36,
12,
13,
14,
15,
37,
17,
38,
17,
19,
18,
39,
20,
40,
41,
21,
42,
43,
44,
45,
24,
26,
27,
46,
47,
48,
29,
49,
28,
50,
30,
30,
51,
52,
53,
54,
55,
56,
57
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
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,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
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 {
{ 61105, 10, -4 },
{ 108803, 10, -4 },
{ 46215, 10, -4 },
{ 55714, 10, -4 },
{ 24067, 10, -4 },
{ 112375, 10, -4 },
{ 75887, 10, -4 },
{ 62038, 10, -4 },
{ 112375, 10, -4 },
{ 118211, 10, -4 },
{ 102913, 10, -4 },
{ 102913, 10, -4 },
{ 94252, 10, -4 },
{ 94252, 10, -4 },
{ 85592, 10, -4 },
{ 115481, 10, -4 },
{ 85592, 10, -4 },
{ 125267, 10, -4 },
{ 76932, 10, -4 },
{ 128373, 10, -4 },
{ 67796, 10, -4 },
{ 66105, 10, -4 },
{ 52092, 10, -4 },
{ 48025, 10, -4 },
{ 67916, 10, -4 },
{ 3808, 10, -3 },
{ 53903, 10, -4 },
{ 49836, 10, -4 },
{ 34013, 10, -4 },
{ 3989, 10, -3 },
{ 51646, 10, -4 },
{ 2, 10, 0 },
{ 117749, 10, -4 },
{ 109865, 10, -4 },
{ 12282, 10, -3 },
{ 12282, 10, -3 },
{ 94252, 10, -4 },
{ 94252, 10, -4 },
{ 80223, 10, -4 },
{ 131405, 10, -4 },
{ 125472, 10, -4 },
{ 12248, 10, -3 },
{ 130299, 10, -4 },
{ 134266, 10, -4 },
{ 66507, 10, -4 },
{ 72932, 10, -4 },
{ 7156, 10, -3 },
{ 629, 10, -2 },
{ 34436, 10, -4 },
{ 60069, 10, -4 },
{ 37369, 10, -4 },
{ 5731, 10, -3 },
{ 49124, 10, -4 },
{ 45982, 10, -4 },
{ 25664, 10, -4 },
{ 17478, 10, -4 },
{ 14336, 10, -4 }
},
y {
{ -9972, 10, -4 },
{ -48332, 10, -4 },
{ 779, 10, -4 },
{ 4332, 10, -3 },
{ 29231, 10, -4 },
{ -31383, 10, -4 },
{ -3391, 10, -4 },
{ 7824, 10, -4 },
{ -15289, 10, -4 },
{ -23336, 10, -4 },
{ -18336, 10, -4 },
{ -28336, 10, -4 },
{ -13336, 10, -4 },
{ -33336, 10, -4 },
{ -18336, 10, -4 },
{ -40888, 10, -4 },
{ -28336, 10, -4 },
{ -42951, 10, -4 },
{ -13336, 10, -4 },
{ -52456, 10, -4 },
{ -17403, 10, -4 },
{ -1312, 10, -4 },
{ 8869, 10, -4 },
{ 18005, 10, -4 },
{ 15914, 10, -4 },
{ 1905, 10, -3 },
{ 26095, 10, -4 },
{ 3523, 10, -3 },
{ 28185, 10, -4 },
{ 36276, 10, -4 },
{ 52456, 10, -4 },
{ 38366, 10, -4 },
{ -12196, 10, -4 },
{ -962, 10, -3 },
{ -27483, 10, -4 },
{ -19189, 10, -4 },
{ -7136, 10, -4 },
{ -39536, 10, -4 },
{ -31436, 10, -4 },
{ -42077, 10, -4 },
{ -36754, 10, -4 },
{ -54382, 10, -4 },
{ -58349, 10, -4 },
{ -5053, 10, -3 },
{ -23468, 10, -4 },
{ 1227, 10, -3 },
{ 2093, 10, -3 },
{ 19558, 10, -4 },
{ 14034, 10, -4 },
{ 25447, 10, -4 },
{ 4194, 10, -3 },
{ 54978, 10, -4 },
{ 5812, 10, -3 },
{ 49934, 10, -4 },
{ 40888, 10, -4 },
{ 4403, 10, -3 },
{ 35844, 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,
15,
19,
24,
24,
26,
27,
28,
29
},
aid2 {
21,
22,
19,
22,
12,
13,
14,
15,
17,
17,
21,
26,
27,
29,
28,
30,
30
}
}
}
}
}
},
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 { 668, 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 6
},
{
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 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 '00000371E07B3800400000000000000000000000000162C000003060
0000000000005801D000001E04000000000C0CC5DE06B3D793081408AC032572740082F8A9652A
380988353E6CD88C27B2E4BD9B8431286DC717C8E9A7BAE8DC8E08000308000200001000061000
040000000000000000'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 "3,5-dimethoxy-N-methyl-N-[4-(1-propanoylindolin-5-yl)thiaz
ol-2-yl]benzamide"
},
{
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 "3,5-dimethoxy-N-methyl-N-[4-[1-(1-oxopropyl)-2,3-dihydroin
dol-5-yl]-2-thiazolyl]benzamide"
},
{
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 "3,5-dimethoxy-N-methyl-N-[4-(1-propanoyl-2,3
-dihydroindol-5-yl)-1,3-thiazol-2-yl]benzamide"
},
{
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 "3,5-dimethoxy-N-methyl-N-[4-(1-propanoyl-2,3-dihydroindol-
5-yl)-1,3-thiazol-2-yl]benzamide"
},
{
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 "3,5-dimethoxy-N-methyl-N-[4-(1-propanoyl-2,3-dihydroindol-
5-yl)-1,3-thiazol-2-yl]benzamide"
},
{
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 "3,5-dimethoxy-N-methyl-N-[4-(1-propionylindolin-5-yl)thiaz
ol-2-yl]benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
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(2)23(29)17-11-18(30-3)13-19(12-17)31-4/h6-7,10-14H,5,8
-9H2,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "CFGMFNNBLLZGSI-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 38, 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 "451.15657746"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C24H25N3O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "451.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)N(C)C(=O)C4=CC(=CC(=C4
)OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)N(C)C(=O)C4=CC(=CC(=C4
)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 "2021.10.14"
},
value fval { 1, 10, 2 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "451.15657746"
}
},
count {
heavy-atom 32,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}