PC-Compounds ::= {
{
id {
id cid 56623402
},
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,
2,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
13,
13,
13,
14,
14,
14,
16,
16,
16,
17,
17,
17
},
aid2 {
8,
9,
11,
33,
12,
15,
34,
15,
7,
9,
12,
8,
10,
15,
13,
14,
11,
18,
16,
17,
19,
12,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32
},
order {
single,
single,
single,
single,
double,
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 6,
top 8,
bottom 10,
below 15,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 6,
bottom 11,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 2,
top 12,
bottom 9,
below 20,
parity counterclockwise,
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 {
{ 52642, 10, -4 },
{ 25992, 10, -4 },
{ 25992, 10, -4 },
{ 59687, 10, -4 },
{ 70677, 10, -4 },
{ 43131, 10, -4 },
{ 52642, 10, -4 },
{ 5852, 10, -3 },
{ 43131, 10, -4 },
{ 49552, 10, -4 },
{ 33048, 10, -4 },
{ 33048, 10, -4 },
{ 6661, 10, -3 },
{ 6661, 10, -3 },
{ 60732, 10, -4 },
{ 3977, 10, -3 },
{ 51631, 10, -4 },
{ 41819, 10, -4 },
{ 55743, 10, -4 },
{ 27318, 10, -4 },
{ 70254, 10, -4 },
{ 71626, 10, -4 },
{ 62966, 10, -4 },
{ 62966, 10, -4 },
{ 71626, 10, -4 },
{ 70254, 10, -4 },
{ 38481, 10, -4 },
{ 33706, 10, -4 },
{ 41059, 10, -4 },
{ 45566, 10, -4 },
{ 5292, 10, -3 },
{ 57695, 10, -4 },
{ 2, 10, 0 },
{ 64703, 10, -4 }
},
y {
{ 15805, 10, -4 },
{ 19842, 10, -4 },
{ -4412, 10, -4 },
{ -16198, 10, -4 },
{ -7299, 10, -4 },
{ 2715, 10, -4 },
{ -375, 10, -4 },
{ 7715, 10, -4 },
{ 12715, 10, -4 },
{ -9885, 10, -4 },
{ 12757, 10, -4 },
{ 2674, 10, -4 },
{ 13593, 10, -4 },
{ 1837, 10, -4 },
{ -6253, 10, -4 },
{ -11965, 10, -4 },
{ -19667, 10, -4 },
{ 21113, 10, -4 },
{ -1021, 10, -3 },
{ 1039, 10, -3 },
{ 8577, 10, -4 },
{ 17237, 10, -4 },
{ 18609, 10, -4 },
{ -3179, 10, -4 },
{ -1807, 10, -4 },
{ 6853, 10, -4 },
{ -59, 10, -2 },
{ -13254, 10, -4 },
{ -18029, 10, -4 },
{ -20956, 10, -4 },
{ -25732, 10, -4 },
{ -18378, 10, -4 },
{ 1825, 10, -3 },
{ -19842, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down
},
aid1 {
7,
9,
11
},
aid2 {
15,
18,
2
}
}
}
}
}
},
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 { 395, 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 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 2
},
{
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
00000580000000000000001E04000800000D9CE5C0068208030002080800019018020000004000
10000001C8000002101A200020044000040600B000000000000E80000000000000000000000000
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,6S)-6-hydroxy-2-isopropyl-3,3-dimethyl-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 "(2S,5R,6S)-6-hydroxy-3,3-dimethyl-7-oxo-2-propan-2-yl-4-th
ia-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 "(2S,5R,6S)-6-hydroxy-3,3-dimethyl-7-o
xo-2-propan-2-yl-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,6S)-6-hydroxy-3,3-dimethyl-7-oxo-2-propan-2-yl-4-th
ia-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 "(2S,5R,6S)-3,3-dimethyl-6-oxidanyl-7-oxidanylidene-2-propa
n-2-yl-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,6S)-6-hydroxy-2-isopropyl-7-keto-3,3-dimethyl-4-thi
a-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/C11H17NO4S/c1-5(2)11(9(15)16)10(3,4)17-8-6(13)7(1
4)12(8)11/h5-6,8,13H,1-4H3,(H,15,16)/t6-,8+,11-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UTUCBKXJCVLBHG-QXHCQDJKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 9, 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 "259.08782920"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C11H17NO4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "259.32"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)C1(C(SC2N1C(=O)C2O)(C)C)C(=O)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)[C@@]1(C(S[C@H]2N1C(=O)[C@@H]2O)(C)C)C(=O)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 { 103, 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 "259.08782920"
}
},
count {
heavy-atom 17,
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 1,
tautomers -1
}
}
}