PC-Compounds ::= {
{
id {
id cid 67921104
},
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
},
element {
s,
si,
o,
o,
o,
o,
o,
n,
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,
2,
2,
2,
3,
4,
5,
5,
6,
6,
7,
8,
8,
8,
9,
9,
9,
9,
10,
11,
11,
11,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23
},
aid2 {
10,
14,
3,
15,
19,
20,
13,
12,
17,
49,
18,
50,
18,
10,
11,
12,
10,
12,
13,
24,
25,
14,
18,
26,
16,
27,
17,
28,
21,
22,
23,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 13,
bottom 12,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 8,
bottom 9,
below 25,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 8,
top 14,
bottom 18,
below 26,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 3,
top 9,
bottom 16,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 11,
bottom 17,
below 28,
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
},
conformers {
{
x {
{ 77513, 10, -4 },
{ 34142, 10, -4 },
{ 41199, 10, -4 },
{ 50863, 10, -4 },
{ 98391, 10, -4 },
{ 90385, 10, -4 },
{ 73912, 10, -4 },
{ 68002, 10, -4 },
{ 5792, 10, -3 },
{ 68002, 10, -4 },
{ 77513, 10, -4 },
{ 5792, 10, -3 },
{ 50863, 10, -4 },
{ 83391, 10, -4 },
{ 27086, 10, -4 },
{ 53471, 10, -4 },
{ 93391, 10, -4 },
{ 80603, 10, -4 },
{ 27056, 10, -4 },
{ 41228, 10, -4 },
{ 20029, 10, -4 },
{ 2, 10, 0 },
{ 34171, 10, -4 },
{ 50063, 10, -4 },
{ 67045, 10, -4 },
{ 73129, 10, -4 },
{ 46488, 10, -4 },
{ 86206, 10, -4 },
{ 59457, 10, -4 },
{ 55088, 10, -4 },
{ 47486, 10, -4 },
{ 92314, 10, -4 },
{ 99217, 10, -4 },
{ 22682, 10, -4 },
{ 22664, 10, -4 },
{ 31432, 10, -4 },
{ 45603, 10, -4 },
{ 45621, 10, -4 },
{ 36853, 10, -4 },
{ 24422, 10, -4 },
{ 15654, 10, -4 },
{ 15636, 10, -4 },
{ 15625, 10, -4 },
{ 15607, 10, -4 },
{ 24375, 10, -4 },
{ 38546, 10, -4 },
{ 38564, 10, -4 },
{ 29796, 10, -4 },
{ 104591, 10, -4 },
{ 92301, 10, -4 }
},
y {
{ 5471, 10, -4 },
{ 14025, 10, -4 },
{ 6939, 10, -4 },
{ -14747, 10, -4 },
{ 6041, 10, -4 },
{ -22299, 10, -4 },
{ -27652, 10, -4 },
{ -762, 10, -3 },
{ 2422, 10, -4 },
{ 238, 10, -3 },
{ -1071, 10, -3 },
{ -7661, 10, -4 },
{ 9508, 10, -4 },
{ -262, 10, -3 },
{ 2111, 10, -3 },
{ 19161, 10, -4 },
{ -262, 10, -3 },
{ -2022, 10, -3 },
{ 6968, 10, -4 },
{ 21081, 10, -4 },
{ 28196, 10, -4 },
{ 14054, 10, -4 },
{ 28167, 10, -4 },
{ -823, 10, -4 },
{ 8506, 10, -4 },
{ -15094, 10, -4 },
{ 13901, 10, -4 },
{ 2905, 10, -4 },
{ 17544, 10, -4 },
{ 25147, 10, -4 },
{ 20778, 10, -4 },
{ -8725, 10, -4 },
{ -474, 10, -3 },
{ 11361, 10, -4 },
{ 2593, 10, -4 },
{ 2575, 10, -4 },
{ 16688, 10, -4 },
{ 25456, 10, -4 },
{ 25474, 10, -4 },
{ 32571, 10, -4 },
{ 32589, 10, -4 },
{ 23821, 10, -4 },
{ 18447, 10, -4 },
{ 9679, 10, -4 },
{ 9661, 10, -4 },
{ 23774, 10, -4 },
{ 32542, 10, -4 },
{ 3256, 10, -3 },
{ 6041, 10, -4 },
{ -28196, 10, -4 }
},
style {
annotation {
wedge-up,
wavy,
wavy,
wedge-down,
wavy
},
aid1 {
9,
10,
11,
13,
14
},
aid2 {
24,
1,
18,
3,
17
}
}
}
}
}
},
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 { 507, 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 2
},
{
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 '00000371E07238084000000000000000000000005801600000000000
00000580000000000000001E14000840000D3CE5E006C208030002090800019018000000004000
1000000188000002101C208020044000062600B000004200000800000000000000000000000000
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 "(6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(hyd
roxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid"
},
{
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 "(6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(hyd
roxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid"
},
{
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 "(6S)-6-[(1R)-1-[tert-butyl(dimethyl)s
ilyl]oxyethyl]-3-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-car
boxylic acid"
},
{
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 "(6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(hyd
roxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid"
},
{
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 "(6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(hyd
roxymethyl)-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid"
},
{
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 "(6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-keto
-3-methylol-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C15H27NO5SSi/c1-8(21-23(5,6)15(2,3)4)10-12(18)16-
11(14(19)20)9(7-17)22-13(10)16/h8-11,13,17H,7H2,1-6H3,(H,19,20)/t8-,9?,10+,11?
,13?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BTIANKIVAPPAJT-AGFQVEODSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "361.13792067"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C15H27NO5SSi"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "361.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C1C2N(C1=O)C(C(S2)CO)C(=O)O)O[Si](C)(C)C(C)(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 "C[C@H]([C@@H]1C2N(C1=O)C(C(S2)CO)C(=O)O)O[Si](C)(C)C(C)(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 { 112, 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 "361.13792067"
}
},
count {
heavy-atom 23,
atom-chiral 5,
atom-chiral-def 2,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}