PC-Compounds ::= {
{
id {
id cid 70598900
},
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
},
element {
s,
o,
o,
o,
o,
n,
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
}
},
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,
15,
15,
15,
16,
16,
16
},
aid2 {
7,
10,
11,
12,
30,
14,
31,
14,
7,
9,
11,
8,
17,
11,
12,
18,
10,
14,
19,
13,
20,
15,
21,
16,
22,
23,
24,
25,
26,
27,
28,
29
},
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
}
},
stereo {
tetrahedral {
center 7,
above 1,
top 6,
bottom 8,
below 17,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 11,
bottom 12,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 6,
top 10,
bottom 14,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 9,
bottom 13,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 3,
top 8,
bottom 15,
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
},
conformers {
{
x {
{ 56314, 10, -4 },
{ 29665, 10, -4 },
{ 32273, 10, -4 },
{ 69186, 10, -4 },
{ 52713, 10, -4 },
{ 46804, 10, -4 },
{ 46804, 10, -4 },
{ 36721, 10, -4 },
{ 56314, 10, -4 },
{ 62192, 10, -4 },
{ 36721, 10, -4 },
{ 29665, 10, -4 },
{ 72192, 10, -4 },
{ 59405, 10, -4 },
{ 2, 10, 0 },
{ 77192, 10, -4 },
{ 45491, 10, -4 },
{ 30991, 10, -4 },
{ 5193, 10, -3 },
{ 65007, 10, -4 },
{ 2529, 10, -3 },
{ 71116, 10, -4 },
{ 78018, 10, -4 },
{ 18408, 10, -4 },
{ 14008, 10, -4 },
{ 21592, 10, -4 },
{ 82562, 10, -4 },
{ 80292, 10, -4 },
{ 71823, 10, -4 },
{ 27898, 10, -4 },
{ 71102, 10, -4 }
},
y {
{ 7791, 10, -4 },
{ -12426, 10, -4 },
{ 21482, 10, -4 },
{ -19979, 10, -4 },
{ -25331, 10, -4 },
{ -5299, 10, -4 },
{ 4701, 10, -4 },
{ 4743, 10, -4 },
{ -8389, 10, -4 },
{ -299, 10, -4 },
{ -534, 10, -3 },
{ 11828, 10, -4 },
{ -299, 10, -4 },
{ -179, 10, -2 },
{ 926, 10, -3 },
{ 8361, 10, -4 },
{ 13099, 10, -4 },
{ 2376, 10, -4 },
{ -12773, 10, -4 },
{ 5225, 10, -4 },
{ 16221, 10, -4 },
{ -6405, 10, -4 },
{ -2419, 10, -4 },
{ 15252, 10, -4 },
{ 7668, 10, -4 },
{ 3268, 10, -4 },
{ 5261, 10, -4 },
{ 13731, 10, -4 },
{ 11462, 10, -4 },
{ 25875, 10, -4 },
{ -25875, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wavy
},
aid1 {
7,
8,
9,
10,
12
},
aid2 {
17,
12,
14,
13,
3
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 335, 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 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 '00000371C07238004000000000000000000000005801600000000000
00000580000000000000001E04000800000D3CE5C0068208030002080800019018000000004000
1000000188000002101E208020044000062600B000008800000800000000000000000000000000
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 "(2R,3R,5R,6R)-3-ethyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-az
abicyclo[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 "(2R,3R,5R,6R)-3-ethyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-az
abicyclo[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 "(2R,3R,5R,6R)-3-ethyl-6-(1-hyd
roxyethyl)-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 "(2R,3R,5R,6R)-3-ethyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-az
abicyclo[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 "(2R,3R,5R,6R)-3-ethyl-6-(1-hydroxyethyl)-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 "(2R,3R,5R,6R)-3-ethyl-6-(1-hydroxyethyl)-7-keto-4-thia-1-a
zabicyclo[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/C10H15NO4S/c1-3-5-7(10(14)15)11-8(13)6(4(2)12)9(1
1)16-5/h4-7,9,12H,3H2,1-2H3,(H,14,15)/t4?,5-,6-,7+,9-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UERVCTCTZFAYCJ-KWMVDUETSA-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 "245.07217913"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C10H15NO4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "245.30"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1C(N2C(S1)C(C2=O)C(C)O)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@@H]1[C@H](N2[C@H](S1)[C@@H](C2=O)C(C)O)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 "245.07217913"
}
},
count {
heavy-atom 16,
atom-chiral 5,
atom-chiral-def 4,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}