PC-Compounds ::= {
{
id {
id cid 22828618
},
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
},
element {
s,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
17,
17,
17,
18,
18,
18
},
aid2 {
8,
9,
11,
12,
34,
16,
18,
16,
7,
8,
11,
9,
13,
16,
10,
19,
14,
15,
11,
12,
20,
17,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
35,
36,
37
},
order {
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
}
},
stereo {
tetrahedral {
center 7,
above 6,
top 13,
bottom 9,
below 16,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 6,
bottom 10,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 11,
bottom 12,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 3,
top 10,
bottom 17,
below 21,
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
},
conformers {
{
x {
{ 6069, 10, -3 },
{ 3404, 10, -3 },
{ 24375, 10, -4 },
{ 67734, 10, -4 },
{ 78755, 10, -4 },
{ 51179, 10, -4 },
{ 6069, 10, -3 },
{ 51179, 10, -4 },
{ 66567, 10, -4 },
{ 41096, 10, -4 },
{ 41096, 10, -4 },
{ 3404, 10, -3 },
{ 57599, 10, -4 },
{ 74658, 10, -4 },
{ 7618, 10, -3 },
{ 6878, 10, -3 },
{ 36648, 10, -4 },
{ 75824, 10, -4 },
{ 49866, 10, -4 },
{ 35366, 10, -4 },
{ 29665, 10, -4 },
{ 51703, 10, -4 },
{ 55683, 10, -4 },
{ 63496, 10, -4 },
{ 78302, 10, -4 },
{ 79673, 10, -4 },
{ 71013, 10, -4 },
{ 74471, 10, -4 },
{ 8214, 10, -3 },
{ 77889, 10, -4 },
{ 42633, 10, -4 },
{ 38265, 10, -4 },
{ 30662, 10, -4 },
{ 2, 10, 0 },
{ 7218, 10, -3 },
{ 8084, 10, -3 },
{ 79469, 10, -4 }
},
y {
{ 12095, 10, -4 },
{ -8122, 10, -4 },
{ 13564, 10, -4 },
{ -19908, 10, -4 },
{ -9265, 10, -4 },
{ -995, 10, -4 },
{ -4085, 10, -4 },
{ 9005, 10, -4 },
{ 4005, 10, -4 },
{ 9047, 10, -4 },
{ -1036, 10, -4 },
{ 16132, 10, -4 },
{ -13596, 10, -4 },
{ 9883, 10, -4 },
{ 1249, 10, -4 },
{ -9963, 10, -4 },
{ 25786, 10, -4 },
{ -25786, 10, -4 },
{ 17403, 10, -4 },
{ 668, 10, -3 },
{ 20525, 10, -4 },
{ -1168, 10, -3 },
{ -19492, 10, -4 },
{ -15512, 10, -4 },
{ 4867, 10, -4 },
{ 13527, 10, -4 },
{ 14899, 10, -4 },
{ -4711, 10, -4 },
{ -46, 10, -3 },
{ 7209, 10, -4 },
{ 24169, 10, -4 },
{ 31772, 10, -4 },
{ 27403, 10, -4 },
{ 17957, 10, -4 },
{ -30802, 10, -4 },
{ -2943, 10, -3 },
{ -2077, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wavy
},
aid1 {
7,
8,
10,
12
},
aid2 {
13,
19,
12,
3
}
}
}
}
}
},
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 { 411, 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 3
},
{
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
00000580000000000000001E04000800000D9CE5C0068208030006080800019018000000004000
1000000188000002101C208020054000062600B000000000000880000000000000000000000000
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 "methyl
(2R,5R,6R)-6-(1-hydroxyethyl)-2,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0
]heptane-2-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 "(2R,5R,6R)-6-(1-hydroxyethyl)-2,3,3-trimethyl-7-oxo-4-thia
-1-azabicyclo[3.2.0]heptane-2-carboxylic acid methyl 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 "methyl
(2R,5R,6R)-6-(1-hydroxyethyl)-2,3,3-trimethyl-7-oxo-4-th
ia-1-azabicyclo[3.2.0]heptane-2-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 "methyl
(2R,5R,6R)-6-(1-hydroxyethyl)-2,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0
]heptane-2-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 "methyl
(2R,5R,6R)-6-(1-hydroxyethyl)-2,3,3-trimethyl-7-oxidanylidene-4-thia-1-azabic
yclo[3.2.0]heptane-2-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 "(2R,5R,6R)-6-(1-hydroxyethyl)-7-keto-2,3,3-trimethyl-4-thi
a-1-azabicyclo[3.2.0]heptane-2-carboxylic acid methyl 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/C12H19NO4S/c1-6(14)7-8(15)13-9(7)18-11(2,3)12(13,
4)10(16)17-5/h6-7,9,14H,1-5H3/t6?,7-,9-,12-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YFAOHKKDGANNDE-WBQQTWPBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 11, 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 "273.10347926"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C12H19NO4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "273.35"
},
{
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)C(=O)OC)O"
},
{
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@H]1[C@@H]2N(C1=O)[C@](C(S2)(C)C)(C)C(=O)OC)O"
},
{
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 { 921, 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 "273.10347926"
}
},
count {
heavy-atom 18,
atom-chiral 4,
atom-chiral-def 3,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}