PC-Compounds ::= {
{
id {
id cid 68254498
},
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,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71
},
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
23,
24,
24,
25,
26,
26,
28,
28,
28,
29,
29,
29,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34
},
aid2 {
9,
21,
17,
27,
31,
23,
27,
14,
20,
23,
16,
19,
27,
17,
22,
53,
10,
11,
17,
12,
35,
36,
13,
37,
38,
13,
39,
40,
41,
42,
15,
16,
43,
18,
44,
45,
46,
47,
19,
48,
49,
50,
51,
28,
29,
52,
22,
26,
25,
24,
25,
30,
54,
30,
55,
56,
57,
58,
59,
60,
61,
62,
32,
33,
34,
63,
64,
65,
66,
67,
68,
69,
70,
71
},
order {
single,
single,
double,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 6,
top 16,
bottom 15,
below 43,
parity counterclockwise,
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,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71
},
conformers {
{
x {
{ 6321, 10, -3 },
{ 89191, 10, -4 },
{ 37282, 10, -4 },
{ 71768, 10, -4 },
{ 28564, 10, -4 },
{ 54448, 10, -4 },
{ 45884, 10, -4 },
{ 8053, 10, -3 },
{ 7187, 10, -3 },
{ 7996, 10, -3 },
{ 6378, 10, -3 },
{ 7687, 10, -3 },
{ 6687, 10, -3 },
{ 54487, 10, -4 },
{ 63166, 10, -4 },
{ 45846, 10, -4 },
{ 8053, 10, -3 },
{ 63205, 10, -4 },
{ 54564, 10, -4 },
{ 45769, 10, -4 },
{ 6321, 10, -3 },
{ 7187, 10, -3 },
{ 63089, 10, -4 },
{ 6305, 10, -3 },
{ 72031, 10, -4 },
{ 5411, 10, -3 },
{ 37243, 10, -4 },
{ 37128, 10, -4 },
{ 4573, 10, -3 },
{ 5403, 10, -3 },
{ 28641, 10, -4 },
{ 2, 10, 0 },
{ 33674, 10, -4 },
{ 23608, 10, -4 },
{ 85624, 10, -4 },
{ 8306, 10, -3 },
{ 6068, 10, -3 },
{ 58116, 10, -4 },
{ 76222, 10, -4 },
{ 82935, 10, -4 },
{ 60806, 10, -4 },
{ 67518, 10, -4 },
{ 59844, 10, -4 },
{ 65264, 10, -4 },
{ 69276, 10, -4 },
{ 39744, 10, -4 },
{ 43703, 10, -4 },
{ 69306, 10, -4 },
{ 65348, 10, -4 },
{ 58567, 10, -4 },
{ 50597, 10, -4 },
{ 45792, 10, -4 },
{ 859, 10, -2 },
{ 77436, 10, -4 },
{ 48777, 10, -4 },
{ 40248, 10, -4 },
{ 3177, 10, -3 },
{ 34007, 10, -4 },
{ 3953, 10, -3 },
{ 45706, 10, -4 },
{ 5193, 10, -3 },
{ 48648, 10, -4 },
{ 23121, 10, -4 },
{ 14643, 10, -4 },
{ 16879, 10, -4 },
{ 39032, 10, -4 },
{ 36795, 10, -4 },
{ 28317, 10, -4 },
{ 1825, 10, -3 },
{ 20487, 10, -4 },
{ 28965, 10, -4 }
},
y {
{ -39539, 10, -4 },
{ -44539, 10, -4 },
{ 46253, 10, -4 },
{ 612, 10, -3 },
{ 31287, 10, -4 },
{ 6187, 10, -4 },
{ 3122, 10, -3 },
{ -29539, 10, -4 },
{ -44539, 10, -4 },
{ -50417, 10, -4 },
{ -50417, 10, -4 },
{ -59928, 10, -4 },
{ -59928, 10, -4 },
{ 16187, 10, -4 },
{ 21153, 10, -4 },
{ 2122, 10, -3 },
{ -39539, 10, -4 },
{ 31153, 10, -4 },
{ 36187, 10, -4 },
{ 122, 10, -3 },
{ -29539, 10, -4 },
{ -24539, 10, -4 },
{ 1153, 10, -4 },
{ -8846, 10, -4 },
{ -14124, 10, -4 },
{ -24471, 10, -4 },
{ 36253, 10, -4 },
{ 6254, 10, -4 },
{ -878, 10, -3 },
{ -14055, 10, -4 },
{ 51287, 10, -4 },
{ 5632, 10, -3 },
{ 59928, 10, -4 },
{ 42646, 10, -4 },
{ -52939, 10, -4 },
{ -45048, 10, -4 },
{ -45048, 10, -4 },
{ -52939, 10, -4 },
{ -66094, 10, -4 },
{ -61217, 10, -4 },
{ -61217, 10, -4 },
{ -66094, 10, -4 },
{ 13066, 10, -4 },
{ 15319, 10, -4 },
{ 22206, 10, -4 },
{ 2232, 10, -3 },
{ 15402, 10, -4 },
{ 30053, 10, -4 },
{ 36971, 10, -4 },
{ 40921, 10, -4 },
{ 40951, 10, -4 },
{ 742, 10, -3 },
{ -26439, 10, -4 },
{ -11086, 10, -4 },
{ -27633, 10, -4 },
{ 11611, 10, -4 },
{ 9374, 10, -4 },
{ 896, 10, -4 },
{ -8756, 10, -4 },
{ -1498, 10, -3 },
{ -8804, 10, -4 },
{ -10975, 10, -4 },
{ 61677, 10, -4 },
{ 59441, 10, -4 },
{ 50963, 10, -4 },
{ 56807, 10, -4 },
{ 65285, 10, -4 },
{ 63048, 10, -4 },
{ 45766, 10, -4 },
{ 37288, 10, -4 },
{ 39525, 10, -4 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
21,
21,
22,
24,
24,
26
},
aid2 {
6,
22,
26,
25,
25,
30,
30
}
}
}
}
}
},
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 { 789, 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 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 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 '00000371F07B38004000000000000000000000000001800000003C58
80000000000000B10000001E04100000000C6CC1D80432C983C00408880225525800820000250A
1008881D0864C8086032E095919C2108609600E8C9871C88008E10000040000001002000008000
000200000000000000'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 "tert-butyl
(3R)-3-[isopropyl-(3-oxospiro[4H-1,4-benzothiazine-2,1
'-cyclopentane]-6-carbonyl)amino]piperidine-1-carboxylate"
},
{
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 "(3R)-3-[[oxo-(3-oxo-6-spiro[4H-1,4-benzothiazine-2,1
'-cyclopentane]yl)methyl]-propan-2-ylamino]-1-piperidinecarboxylic acid
tert-butyl 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 "tert-butyl
(3R)-3-[(3-oxospiro[4H-1,4-benzothiazine-2,1'-cyclopentane
]-6-carbonyl)-propan-2-ylamino]piperidine-1-carboxylate"
},
{
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 "tert-butyl (3R)-3-[(3-oxospiro[4H-1,4-benzothiazine-2,1
'-cyclopentane]-6-carbonyl)-propan-2-ylamino]piperidine-1-carboxylate"
},
{
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 "tert-butyl
(3R)-3-[(3-oxidanylidenespiro[4H-1,4-benzothiazine-2,1
'-cyclopentane]-6-yl)carbonyl-propan-2-yl-amino]piperidine-1-carboxylate"
},
{
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 "(3R)-3-[isopropyl-(3-ketospiro[4H-1,4-benzothiazine-2,1
'-cyclopentane]-6-carbonyl)amino]piperidine-1-carboxylic acid tert-butyl 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/C26H37N3O4S/c1-17(2)29(19-9-8-14-28(16-19)24(32)3
3-25(3,4)5)22(30)18-10-11-21-20(15-18)27-23(31)26(34-21)12-6-7-13-26/h10-11,15
,17,19H,6-9,12-14,16H2,1-5H3,(H,27,31)/t19-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GQEVETFZNZZACM-LJQANCHMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 42, 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 "487.25047784"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H37N3O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "487.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)N(C1CCCN(C1)C(=O)OC(C)(C)C)C(=O)C2=CC3=C(C=C2)SC4(CCC
C4)C(=O)N3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)N([C@@H]1CCCN(C1)C(=O)OC(C)(C)C)C(=O)C2=CC3=C(C=C2)SC
4(CCCC4)C(=O)N3"
},
{
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 { 104, 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 "487.25047784"
}
},
count {
heavy-atom 34,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}