PC-Compounds ::= {
{
id {
id cid 60328272
},
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
},
element {
s,
o,
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,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
17,
17,
17,
18,
19,
20,
21,
21,
22,
22,
23,
23,
24,
25,
25,
27,
27,
27,
28,
28,
28
},
aid2 {
19,
20,
16,
24,
27,
26,
28,
8,
10,
16,
18,
20,
8,
9,
11,
29,
12,
30,
10,
31,
32,
15,
33,
13,
34,
35,
14,
36,
37,
14,
38,
39,
40,
41,
42,
43,
44,
17,
18,
45,
46,
19,
47,
21,
22,
23,
24,
48,
25,
49,
26,
26,
50,
51,
52,
53,
54,
55,
56
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 9,
bottom 11,
below 29,
parity any,
type tetrahedral
},
tetrahedral {
center 8,
above 5,
top 7,
bottom 12,
below 30,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 5,
top 9,
bottom 15,
below 33,
parity any,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 62809, 10, -4 },
{ 43211, 10, -4 },
{ 86459, 10, -4 },
{ 104716, 10, -4 },
{ 46783, 10, -4 },
{ 72297, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 46783, 10, -4 },
{ 52619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 62619, 10, -4 },
{ 49889, 10, -4 },
{ 59674, 10, -4 },
{ 62781, 10, -4 },
{ 56917, 10, -4 },
{ 72314, 10, -4 },
{ 80414, 10, -4 },
{ 79386, 10, -4 },
{ 89543, 10, -4 },
{ 87487, 10, -4 },
{ 97643, 10, -4 },
{ 96615, 10, -4 },
{ 7733, 10, -3 },
{ 113844, 10, -4 },
{ 37977, 10, -4 },
{ 37977, 10, -4 },
{ 52156, 10, -4 },
{ 44272, 10, -4 },
{ 55436, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 62619, 10, -4 },
{ 68819, 10, -4 },
{ 62619, 10, -4 },
{ 65812, 10, -4 },
{ 5988, 10, -3 },
{ 50717, 10, -4 },
{ 73727, 10, -4 },
{ 9018, 10, -3 },
{ 103303, 10, -4 },
{ 74799, 10, -4 },
{ 71671, 10, -4 },
{ 79862, 10, -4 },
{ 116376, 10, -4 },
{ 119504, 10, -4 },
{ 111312, 10, -4 }
},
y {
{ -11351, 10, -4 },
{ 8954, 10, -4 },
{ -39866, 10, -4 },
{ -317, 10, -2 },
{ 25902, 10, -4 },
{ 1756, 10, -4 },
{ 38949, 10, -4 },
{ 28949, 10, -4 },
{ 41997, 10, -4 },
{ 33949, 10, -4 },
{ 43949, 10, -4 },
{ 23949, 10, -4 },
{ 38949, 10, -4 },
{ 28949, 10, -4 },
{ 33949, 10, -4 },
{ 16397, 10, -4 },
{ 14334, 10, -4 },
{ 4829, 10, -4 },
{ -3271, 10, -4 },
{ -8244, 10, -4 },
{ -14108, 10, -4 },
{ -24055, 10, -4 },
{ -10025, 10, -4 },
{ -29919, 10, -4 },
{ -15889, 10, -4 },
{ -25836, 10, -4 },
{ -43949, 10, -4 },
{ -27617, 10, -4 },
{ 45114, 10, -4 },
{ 22784, 10, -4 },
{ 45089, 10, -4 },
{ 47666, 10, -4 },
{ 28426, 10, -4 },
{ 48699, 10, -4 },
{ 48699, 10, -4 },
{ 192, 10, -2 },
{ 192, 10, -2 },
{ 44775, 10, -4 },
{ 37873, 10, -4 },
{ 30026, 10, -4 },
{ 23123, 10, -4 },
{ 27749, 10, -4 },
{ 33949, 10, -4 },
{ 40149, 10, -4 },
{ 15208, 10, -4 },
{ 20531, 10, -4 },
{ -3282, 10, -4 },
{ -26587, 10, -4 },
{ -3858, 10, -4 },
{ -13357, 10, -4 },
{ -3829, 10, -3 },
{ -46481, 10, -4 },
{ -49609, 10, -4 },
{ -33276, 10, -4 },
{ -25085, 10, -4 },
{ -21957, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
6,
6,
7,
8,
10,
18,
21,
21,
22,
23,
24,
25
},
aid2 {
19,
20,
18,
20,
11,
12,
15,
19,
22,
23,
24,
25,
26,
26
}
}
}
}
}
},
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 { 548, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 5
},
{
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 '00000371E07B3000400000000000000000000000000162C000003060
0000000000005801C000001E04000000000D2CC5DE06B28793081408AC032572540082F8A0612A
380888353EAC980D26BAA4F51B84302A64C611AAA807B0D0920E20000100000040004000020000
048000000000000000'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 "2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-1-(2-methyl-2,3,3a
,4,5,6,7,7a-octahydroindol-1-yl)ethanone"
},
{
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 "2-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]-1-(2-methyl-2,3,3a
,4,5,6,7,7a-octahydroindol-1-yl)ethanone"
},
{
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 "2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-(2-methyl-2
,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethanone"
},
{
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 "2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-(2-methyl-2
,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethanone"
},
{
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 "2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-(2-methyl-2
,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethanone"
},
{
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 "2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-1-(2-methyl-2,3,3a
,4,5,6,7,7a-octahydroindol-1-yl)ethanone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H28N2O3S/c1-14-10-15-6-4-5-7-18(15)24(14)21(25
)12-17-13-28-22(23-17)16-8-9-19(26-2)20(11-16)27-3/h8-9,11,13-15,18H,4-7,10,12
H2,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XSPMXFHAFKZHJJ-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 { 43, 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 "400.18206393"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H28N2O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "400.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CC2CCCCC2N1C(=O)CC3=CSC(=N3)C4=CC(=C(C=C4)OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CC2CCCCC2N1C(=O)CC3=CSC(=N3)C4=CC(=C(C=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 "2021.05.07"
},
value fval { 799, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "400.18206393"
}
},
count {
heavy-atom 28,
atom-chiral 3,
atom-chiral-def 0,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}