PC-Compounds ::= {
{
id {
id cid 70463460
},
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,
72,
73,
74,
75,
76,
77,
78,
79,
80
},
element {
s,
o,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 4,
value -1
},
{
aid 7,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32
},
aid2 {
8,
9,
12,
13,
68,
20,
20,
8,
10,
12,
14,
15,
16,
17,
11,
33,
10,
18,
19,
20,
34,
12,
13,
35,
36,
37,
21,
38,
39,
22,
40,
41,
23,
42,
43,
24,
44,
45,
46,
47,
48,
49,
50,
51,
25,
52,
53,
26,
54,
55,
27,
56,
57,
28,
58,
59,
29,
60,
61,
30,
62,
63,
31,
64,
65,
32,
66,
67,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80
},
order {
single,
single,
double,
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,
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,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 1,
top 6,
bottom 11,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 6,
top 20,
bottom 9,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 8,
top 12,
bottom 13,
below 35,
parity clockwise,
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,
72,
73,
74,
75,
76,
77,
78,
79,
80
},
conformers {
{
x {
{ 50863, 10, -4 },
{ 24213, 10, -4 },
{ 14549, 10, -4 },
{ 47262, 10, -4 },
{ 63735, 10, -4 },
{ 41353, 10, -4 },
{ 4001, 10, -3 },
{ 41353, 10, -4 },
{ 56741, 10, -4 },
{ 50863, 10, -4 },
{ 3127, 10, -3 },
{ 3127, 10, -3 },
{ 24213, 10, -4 },
{ 48671, 10, -4 },
{ 3135, 10, -3 },
{ 3501, 10, -3 },
{ 4501, 10, -3 },
{ 64831, 10, -4 },
{ 64831, 10, -4 },
{ 53953, 10, -4 },
{ 57331, 10, -4 },
{ 2269, 10, -3 },
{ 4001, 10, -3 },
{ 4001, 10, -3 },
{ 65991, 10, -4 },
{ 1403, 10, -3 },
{ 3501, 10, -3 },
{ 4501, 10, -3 },
{ 74651, 10, -4 },
{ 5369, 10, -4 },
{ 4001, 10, -3 },
{ 4001, 10, -3 },
{ 4004, 10, -3 },
{ 46479, 10, -4 },
{ 25539, 10, -4 },
{ 29299, 10, -4 },
{ 21605, 10, -4 },
{ 52656, 10, -4 },
{ 44685, 10, -4 },
{ 27365, 10, -4 },
{ 35335, 10, -4 },
{ 30261, 10, -4 },
{ 30261, 10, -4 },
{ 4976, 10, -3 },
{ 4976, 10, -3 },
{ 68475, 10, -4 },
{ 69847, 10, -4 },
{ 61187, 10, -4 },
{ 61187, 10, -4 },
{ 69847, 10, -4 },
{ 68475, 10, -4 },
{ 53346, 10, -4 },
{ 61316, 10, -4 },
{ 26675, 10, -4 },
{ 18705, 10, -4 },
{ 4476, 10, -3 },
{ 4476, 10, -3 },
{ 35261, 10, -4 },
{ 35261, 10, -4 },
{ 69976, 10, -4 },
{ 62006, 10, -4 },
{ 10044, 10, -4 },
{ 18015, 10, -4 },
{ 30261, 10, -4 },
{ 30261, 10, -4 },
{ 4976, 10, -3 },
{ 4976, 10, -3 },
{ 10174, 10, -4 },
{ 71551, 10, -4 },
{ 80021, 10, -4 },
{ 77751, 10, -4 },
{ 8469, 10, -4 },
{ 0, 10, 0 },
{ 2269, 10, -4 },
{ 4538, 10, -3 },
{ 4311, 10, -3 },
{ 34641, 10, -4 },
{ 34641, 10, -4 },
{ 3691, 10, -3 },
{ 4538, 10, -3 }
},
y {
{ 33122, 10, -4 },
{ 12905, 10, -4 },
{ 34591, 10, -4 },
{ 0, 10, 0 },
{ 5352, 10, -4 },
{ 20032, 10, -4 },
{ 10281, 10, -3 },
{ 30032, 10, -4 },
{ 25032, 10, -4 },
{ 16942, 10, -4 },
{ 30074, 10, -4 },
{ 19991, 10, -4 },
{ 37159, 10, -4 },
{ 10781, 10, -3 },
{ 9781, 10, -3 },
{ 11147, 10, -3 },
{ 94149, 10, -4 },
{ 3091, 10, -3 },
{ 19154, 10, -4 },
{ 7431, 10, -4 },
{ 10281, 10, -3 },
{ 10281, 10, -3 },
{ 12013, 10, -3 },
{ 85489, 10, -4 },
{ 10781, 10, -3 },
{ 9781, 10, -3 },
{ 12879, 10, -3 },
{ 76829, 10, -4 },
{ 10281, 10, -3 },
{ 10281, 10, -3 },
{ 137451, 10, -4 },
{ 68169, 10, -4 },
{ 3843, 10, -3 },
{ 12558, 10, -4 },
{ 27707, 10, -4 },
{ 40705, 10, -4 },
{ 42784, 10, -4 },
{ 112559, 10, -4 },
{ 112559, 10, -4 },
{ 9306, 10, -3 },
{ 9306, 10, -3 },
{ 115455, 10, -4 },
{ 107485, 10, -4 },
{ 90164, 10, -4 },
{ 98135, 10, -4 },
{ 25894, 10, -4 },
{ 34554, 10, -4 },
{ 35926, 10, -4 },
{ 14138, 10, -4 },
{ 1551, 10, -3 },
{ 2417, 10, -3 },
{ 9806, 10, -3 },
{ 9806, 10, -3 },
{ 107559, 10, -4 },
{ 107559, 10, -4 },
{ 116145, 10, -4 },
{ 124115, 10, -4 },
{ 89474, 10, -4 },
{ 81504, 10, -4 },
{ 112559, 10, -4 },
{ 112559, 10, -4 },
{ 9306, 10, -3 },
{ 9306, 10, -3 },
{ 132776, 10, -4 },
{ 124805, 10, -4 },
{ 72844, 10, -4 },
{ 80814, 10, -4 },
{ 38984, 10, -4 },
{ 9744, 10, -3 },
{ 9971, 10, -3 },
{ 108179, 10, -4 },
{ 108179, 10, -4 },
{ 10591, 10, -3 },
{ 9744, 10, -3 },
{ 134351, 10, -4 },
{ 14282, 10, -3 },
{ 140551, 10, -4 },
{ 71269, 10, -4 },
{ 62799, 10, -4 },
{ 65069, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up
},
aid1 {
8,
10,
11
},
aid2 {
33,
20,
13
}
}
}
}
}
},
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 { 441, 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 13
},
{
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 '00000371F07B38004000000000000000000000005801600000000000
00000580000000000000001E04000800000D28E5C0068208030002080800019018000000004000
1000000188000002101C208020044000062600B000000000000800000000000000000000000000
000000000000000000'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 "(2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-7-oxo-4-thia-1-a
zabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylammonium"
},
{
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 "(2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-7-oxo-4-thia-1-a
zabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylammonium"
},
{
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 "(2S,5R,6R)-6-(hydroxymethyl)-3,3-dime
thyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium"
},
{
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 "(2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-7-oxo-4-thia-1-a
zabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium"
},
{
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 "(2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-7-oxidanylidene-
4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium"
},
{
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 "(2S,5R,6R)-7-keto-3,3-dimethyl-6-methylol-4-thia-1-azabicy
clo[3.2.0]heptane-2-carboxylate;tetrabutylammonium"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C16H36N.C9H13NO4S/c1-5-9-13-17(14-10-6-2,15-11-7-
3)16-12-8-4;1-9(2)5(8(13)14)10-6(12)4(3-11)7(10)15-9/h5-16H2,1-4H3;4-5,7,11H,3
H2,1-2H3,(H,13,14)/q+1;/p-1/t;4-,5+,7-/m.1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YBJDJTGUCXLZOJ-FTMVCHSISA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "472.33347919"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H48N2O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "472.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC[N+](CCCC)(CCCC)CCCC.CC1(C(N2C(S1)C(C2=O)CO)C(=O)[O-])C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC[N+](CCCC)(CCCC)CCCC.CC1([C@@H](N2[C@H](S1)[C@@H](C2=O
)CO)C(=O)[O-])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 { 106, 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 "472.33347919"
}
},
count {
heavy-atom 32,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}