PC-Compounds ::= {
{
id {
id cid 53393841
},
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,
58,
59,
60
},
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,
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,
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,
13,
14,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
20,
20,
20,
21,
22,
22,
22,
23,
25,
26,
26,
27,
27,
28,
28,
29,
30,
31,
32,
32,
32,
33,
33,
33
},
aid2 {
23,
24,
17,
25,
29,
32,
30,
33,
10,
12,
17,
21,
24,
24,
25,
51,
10,
11,
13,
14,
34,
35,
12,
15,
16,
36,
37,
38,
39,
40,
41,
18,
42,
19,
43,
20,
19,
21,
44,
22,
45,
46,
23,
47,
48,
49,
50,
26,
27,
28,
30,
52,
29,
53,
31,
31,
54,
55,
56,
57,
58,
59,
60
},
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,
single,
single,
single,
single,
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
}
},
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,
58,
59,
60
},
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 },
{ 120475, 10, -4 },
{ 109301, 10, -4 },
{ 94252, 10, -4 },
{ 94252, 10, -4 },
{ 115481, 10, -4 },
{ 85592, 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 },
{ 3808, 10, -3 },
{ 53903, 10, -4 },
{ 49836, 10, -4 },
{ 34013, 10, -4 },
{ 3989, 10, -3 },
{ 51646, 10, -4 },
{ 2, 10, 0 },
{ 12282, 10, -3 },
{ 12282, 10, -3 },
{ 124111, 10, -4 },
{ 125497, 10, -4 },
{ 11684, 10, -3 },
{ 115201, 10, -4 },
{ 107395, 10, -4 },
{ 103401, 10, -4 },
{ 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 },
{ 65682, 10, -4 },
{ 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 },
{ -9425, 10, -4 },
{ -5773, 10, -4 },
{ -13336, 10, -4 },
{ -33336, 10, -4 },
{ -40888, 10, -4 },
{ -18336, 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 },
{ 1905, 10, -3 },
{ 26095, 10, -4 },
{ 3523, 10, -3 },
{ 28185, 10, -4 },
{ 36276, 10, -4 },
{ 52456, 10, -4 },
{ 38366, 10, -4 },
{ -27483, 10, -4 },
{ -19189, 10, -4 },
{ -14447, 10, -4 },
{ -5789, 10, -4 },
{ -4403, 10, -4 },
{ -3867, 10, -4 },
{ 127, 10, -4 },
{ -7678, 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 },
{ 1284, 10, -3 },
{ 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,
15,
16,
18,
21,
26,
26,
27,
28,
29,
30
},
aid2 {
23,
24,
21,
24,
12,
15,
16,
18,
19,
19,
23,
27,
28,
30,
29,
31,
31
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 708, 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 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371E07B3800400000000000000000000000000162C000003060
0000000000005801D000001E04100000000E0CC5DE06B3D793C81408AC032572740082F8A9652A
390988353E6CD88C27B2E4BD9B8431286DC717C8E9A7BAE8DC8F88000308000200001000061000
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 "N-[4-(3,3-dimethyl-1-propanoyl-indolin-5-yl)thiazol-2-yl]-
3,5-dimethoxy-benzamide"
},
{
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-[4-[3,3-dimethyl-1-(1-oxopropyl)-2H-indol-5-yl]-2-thiazo
lyl]-3,5-dimethoxybenzamide"
},
{
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-[4-(3,3-dimethyl-1-propanoyl-2H-indol-5-yl
)-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide"
},
{
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-[4-(3,3-dimethyl-1-propanoyl-2H-indol-5-yl)-1,3-thiazol-
2-yl]-3,5-dimethoxybenzamide"
},
{
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-[4-(3,3-dimethyl-1-propanoyl-2H-indol-5-yl)-1,3-thiazol-
2-yl]-3,5-dimethoxy-benzamide"
},
{
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-[4-(3,3-dimethyl-1-propionyl-indolin-5-yl)thiazol-2-yl]-
3,5-dimethoxy-benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C25H27N3O4S/c1-6-22(29)28-14-25(2,3)19-11-15(7-8-
21(19)28)20-13-33-24(26-20)27-23(30)16-9-17(31-4)12-18(10-16)32-5/h7-13H,6,14H
2,1-5H3,(H,26,27,30)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YVPBCABOSDTXPD-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 45, 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 "465.17222752"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H27N3O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "465.6"
},
{
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)N1CC(C2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC(=CC(=C4)O
C)OC)(C)C"
},
{
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)N1CC(C2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC(=CC(=C4)O
C)OC)(C)C"
},
{
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 { 109, 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 "465.17222752"
}
},
count {
heavy-atom 33,
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
}
}
}