PC-Compounds ::= {
{
id {
id cid 70548402
},
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
},
element {
s,
o,
o,
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
13,
13,
14,
14,
14,
15,
15,
15,
17,
17,
17,
18,
19,
19,
19
},
aid2 {
8,
11,
13,
18,
12,
16,
33,
16,
18,
8,
10,
12,
9,
20,
12,
13,
21,
11,
16,
22,
14,
15,
17,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
19,
34,
35,
36
},
order {
single,
single,
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
}
},
stereo {
tetrahedral {
center 8,
above 1,
top 7,
bottom 9,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 12,
bottom 13,
below 21,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 7,
top 16,
bottom 11,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 9,
bottom 17,
below 23,
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
},
conformers {
{
x {
{ 73036, 10, -4 },
{ 36721, 10, -4 },
{ 46386, 10, -4 },
{ 69434, 10, -4 },
{ 85907, 10, -4 },
{ 32273, 10, -4 },
{ 63525, 10, -4 },
{ 63525, 10, -4 },
{ 53442, 10, -4 },
{ 73036, 10, -4 },
{ 78913, 10, -4 },
{ 53442, 10, -4 },
{ 46386, 10, -4 },
{ 87004, 10, -4 },
{ 87004, 10, -4 },
{ 76126, 10, -4 },
{ 48994, 10, -4 },
{ 29665, 10, -4 },
{ 2, 10, 0 },
{ 62213, 10, -4 },
{ 47712, 10, -4 },
{ 68652, 10, -4 },
{ 44769, 10, -4 },
{ 90648, 10, -4 },
{ 9202, 10, -3 },
{ 83359, 10, -4 },
{ 83359, 10, -4 },
{ 9202, 10, -3 },
{ 90648, 10, -4 },
{ 54979, 10, -4 },
{ 50611, 10, -4 },
{ 43008, 10, -4 },
{ 7135, 10, -3 },
{ 18408, 10, -4 },
{ 14008, 10, -4 },
{ 21592, 10, -4 }
},
y {
{ 10405, 10, -4 },
{ 11874, 10, -4 },
{ -9812, 10, -4 },
{ -22717, 10, -4 },
{ -17365, 10, -4 },
{ 28614, 10, -4 },
{ -2685, 10, -4 },
{ 7315, 10, -4 },
{ 7357, 10, -4 },
{ -5775, 10, -4 },
{ 2315, 10, -4 },
{ -2726, 10, -4 },
{ 14442, 10, -4 },
{ 8193, 10, -4 },
{ -3563, 10, -4 },
{ -15286, 10, -4 },
{ 24096, 10, -4 },
{ 1896, 10, -3 },
{ 16391, 10, -4 },
{ 15713, 10, -4 },
{ 499, 10, -3 },
{ -10159, 10, -4 },
{ 8457, 10, -4 },
{ 3177, 10, -4 },
{ 11837, 10, -4 },
{ 13209, 10, -4 },
{ -8578, 10, -4 },
{ -7207, 10, -4 },
{ 1453, 10, -4 },
{ 22479, 10, -4 },
{ 30082, 10, -4 },
{ 25713, 10, -4 },
{ -28614, 10, -4 },
{ 22383, 10, -4 },
{ 14799, 10, -4 },
{ 10399, 10, -4 }
},
style {
annotation {
wedge-down,
wavy,
wedge-down,
wavy
},
aid1 {
8,
9,
10,
13
},
aid2 {
20,
12,
16,
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 { 449, 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 4
},
{
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 '00000371E07238004000000000000000000000005801600000000000
00000580000000000000001E04000800000D3CE5C0068208030006080800019018000000004000
1000000188000002001C208020064000062600B000000000000800000000000000000000000000
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)-6-(1-acetoxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-aza
bicyclo[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 "(2S,5R)-6-(1-acetyloxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-a
zabicyclo[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 "(2S,5R)-6-(1-acetyloxyethyl)-3,3-dimethyl-7-
oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic 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 "(2S,5R)-6-(1-acetyloxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-a
zabicyclo[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 "(2S,5R)-6-(1-acetyloxyethyl)-3,3-dimethyl-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 "(2S,5R)-6-(1-acetoxyethyl)-7-keto-3,3-dimethyl-4-thia-1-az
abicyclo[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/C12H17NO5S/c1-5(18-6(2)14)7-9(15)13-8(11(16)17)12
(3,4)19-10(7)13/h5,7-8,10H,1-4H3,(H,16,17)/t5?,7?,8-,10+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GFSMCADOJGVLNL-HOSDLUMRSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 14, 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 "287.08274382"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C12H17NO5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "287.33"
},
{
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)(C)C)C(=O)O)OC(=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 "CC(C1[C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)O)OC(=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 { 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 "287.08274382"
}
},
count {
heavy-atom 19,
atom-chiral 4,
atom-chiral-def 2,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}