PC-Compounds ::= {
{
id {
id cid 53953735
},
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
},
element {
s,
o,
o,
o,
o,
n,
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,
3,
3,
4,
4,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
12,
12,
13,
13,
13,
14,
14,
14,
16,
16,
16,
17,
17,
17
},
aid2 {
7,
10,
11,
12,
31,
15,
17,
15,
7,
9,
11,
8,
18,
11,
12,
19,
10,
15,
20,
13,
14,
16,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
32,
33,
34
},
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
}
},
stereo {
tetrahedral {
center 7,
above 1,
top 6,
bottom 8,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 11,
bottom 12,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 6,
top 15,
bottom 10,
below 20,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 3,
top 8,
bottom 16,
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
},
conformers {
{
x {
{ 6069, 10, -3 },
{ 3404, 10, -3 },
{ 24375, 10, -4 },
{ 57088, 10, -4 },
{ 73561, 10, -4 },
{ 51179, 10, -4 },
{ 51179, 10, -4 },
{ 41096, 10, -4 },
{ 6069, 10, -3 },
{ 66567, 10, -4 },
{ 41096, 10, -4 },
{ 3404, 10, -3 },
{ 74658, 10, -4 },
{ 74658, 10, -4 },
{ 6378, 10, -3 },
{ 36648, 10, -4 },
{ 60178, 10, -4 },
{ 49866, 10, -4 },
{ 35366, 10, -4 },
{ 56305, 10, -4 },
{ 29665, 10, -4 },
{ 78302, 10, -4 },
{ 79673, 10, -4 },
{ 71013, 10, -4 },
{ 71013, 10, -4 },
{ 79673, 10, -4 },
{ 78302, 10, -4 },
{ 42633, 10, -4 },
{ 38265, 10, -4 },
{ 30662, 10, -4 },
{ 2, 10, 0 },
{ 54282, 10, -4 },
{ 62094, 10, -4 },
{ 66075, 10, -4 }
},
y {
{ 14471, 10, -4 },
{ -5746, 10, -4 },
{ 1594, 10, -3 },
{ -18651, 10, -4 },
{ -13299, 10, -4 },
{ 1381, 10, -4 },
{ 11381, 10, -4 },
{ 11422, 10, -4 },
{ -1709, 10, -4 },
{ 6381, 10, -4 },
{ 1339, 10, -4 },
{ 18508, 10, -4 },
{ 12259, 10, -4 },
{ 503, 10, -4 },
{ -1122, 10, -3 },
{ 28162, 10, -4 },
{ -28162, 10, -4 },
{ 19779, 10, -4 },
{ 9056, 10, -4 },
{ -6093, 10, -4 },
{ 22901, 10, -4 },
{ 7243, 10, -4 },
{ 15903, 10, -4 },
{ 17275, 10, -4 },
{ -4513, 10, -4 },
{ -3141, 10, -4 },
{ 5519, 10, -4 },
{ 26545, 10, -4 },
{ 34147, 10, -4 },
{ 29779, 10, -4 },
{ 20333, 10, -4 },
{ -30078, 10, -4 },
{ -34058, 10, -4 },
{ -26246, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wavy
},
aid1 {
7,
8,
9,
12
},
aid2 {
18,
12,
15,
3
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 371, 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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E07238004000000000000000000000005801600000000000
00000580000000000000001E04000800000D3CE5C0068208030006080800019018000000004000
1000000188000002101C208020054000062600B000000000000800000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "methyl
(2S,5R,6R)-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]he
ptane-2-carboxylate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S,5R,6R)-6-(1-hydroxyethyl)-3,3-dimethyl-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 "2021.10.14"
},
value sval "methyl
(2S,5R,6R)-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-
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 "2021.10.14"
},
value sval "methyl
(2S,5R,6R)-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]he
ptane-2-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "methyl
(2S,5R,6R)-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxidanylidene-4-thia-1-azabicycl
o[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 "2021.10.14"
},
value sval "(2S,5R,6R)-6-(1-hydroxyethyl)-7-keto-3,3-dimethyl-4-thia-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 "2021.10.14"
},
value sval "InChI=1S/C11H17NO4S/c1-5(13)6-8(14)12-7(10(15)16-4)11(2,3)
17-9(6)12/h5-7,9,13H,1-4H3/t5?,6-,7+,9-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JGFLFCWUPLHUDY-YVPPNDTHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 9, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "259.08782920"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C11H17NO4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "259.32"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C1C2N(C1=O)C(C(S2)(C)C)C(=O)OC)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC([C@H]1[C@@H]2N(C1=O)[C@H](C(S2)(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 "2021.10.14"
},
value fval { 921, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "259.08782920"
}
},
count {
heavy-atom 17,
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 2
}
}
}