PC-Compounds ::= {
{
id {
id cid 70595345
},
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,
na,
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
},
charge {
{
aid 2,
value 1
},
{
aid 4,
value -1
}
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
13,
13,
13,
14,
14,
14,
15,
15,
15,
17,
17
},
aid2 {
8,
11,
4,
12,
16,
16,
17,
31,
8,
10,
12,
9,
18,
12,
13,
19,
11,
16,
20,
14,
15,
17,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30
},
order {
single,
single,
ionic,
double,
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
}
},
stereo {
tetrahedral {
center 8,
above 1,
top 7,
bottom 9,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 12,
bottom 13,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 7,
top 16,
bottom 11,
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
},
conformers {
{
x {
{ 69363, 10, -4 },
{ 68852, 10, -4 },
{ 42713, 10, -4 },
{ 65762, 10, -4 },
{ 82235, 10, -4 },
{ 25992, 10, -4 },
{ 59852, 10, -4 },
{ 59852, 10, -4 },
{ 4977, 10, -3 },
{ 69363, 10, -4 },
{ 75241, 10, -4 },
{ 4977, 10, -3 },
{ 42713, 10, -4 },
{ 83331, 10, -4 },
{ 83331, 10, -4 },
{ 72453, 10, -4 },
{ 33048, 10, -4 },
{ 5854, 10, -3 },
{ 5216, 10, -3 },
{ 64979, 10, -4 },
{ 47799, 10, -4 },
{ 40104, 10, -4 },
{ 86975, 10, -4 },
{ 88347, 10, -4 },
{ 79687, 10, -4 },
{ 79687, 10, -4 },
{ 88347, 10, -4 },
{ 86975, 10, -4 },
{ 27962, 10, -4 },
{ 35657, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 17039, 10, -4 },
{ -25593, 10, -4 },
{ -3178, 10, -4 },
{ -16083, 10, -4 },
{ -10731, 10, -4 },
{ 25593, 10, -4 },
{ 3949, 10, -4 },
{ 13949, 10, -4 },
{ 13991, 10, -4 },
{ 859, 10, -4 },
{ 8949, 10, -4 },
{ 3908, 10, -4 },
{ 21076, 10, -4 },
{ 14827, 10, -4 },
{ 3071, 10, -4 },
{ -8652, 10, -4 },
{ 18508, 10, -4 },
{ 22347, 10, -4 },
{ 19711, 10, -4 },
{ -3525, 10, -4 },
{ 24622, 10, -4 },
{ 26701, 10, -4 },
{ 9811, 10, -4 },
{ 18471, 10, -4 },
{ 19843, 10, -4 },
{ -1945, 10, -4 },
{ -573, 10, -4 },
{ 8087, 10, -4 },
{ 14962, 10, -4 },
{ 12883, 10, -4 },
{ 24001, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down
},
aid1 {
8,
9,
10
},
aid2 {
18,
13,
16
}
}
}
}
}
},
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 { 349, 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 '00000371C07238204000000000000000000000005801600000000000
00000580000000000000001E04000800000D28E5C0068208030002080800019018000000004000
10000001880000021018208020044000040600B000002200000800000000000000000000000000
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 "sodium;(2S,5R,6R)-6-(2-hydroxyethyl)-3,3-dimethyl-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 "sodium;(2S,5R,6R)-6-(2-hydroxyethyl)-3,3-dimethyl-7-oxo-4-
thia-1-azabicyclo[3.2.0]heptane-2-carboxylate"
},
{
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 "sodium;(2S,5R,6R)-6-(2-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 "2021.05.07"
},
value sval "sodium;(2S,5R,6R)-6-(2-hydroxyethyl)-3,3-dimethyl-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 "sodium;(2S,5R,6R)-6-(2-hydroxyethyl)-3,3-dimethyl-7-oxidan
ylidene-4-thia-1-azabicyclo[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 "sodium;(2S,5R,6R)-6-(2-hydroxyethyl)-7-keto-3,3-dimethyl-4
-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate"
},
{
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.Na/c1-10(2)6(9(14)15)11-7(13)5(3-4-12)
8(11)16-10;/h5-6,8,12H,3-4H2,1-2H3,(H,14,15);/q;+1/p-1/t5-,6+,8-;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WGPFYGXTGNBNGU-XJNRBXITSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "267.05412338"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C10H14NNaO4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "267.28"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(C(N2C(S1)C(C2=O)CCO)C(=O)[O-])C.[Na+]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)CCO)C(=O)[O-])C.[Na+]"
},
{
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 { 106, 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 "267.05412338"
}
},
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 2,
tautomers -1
}
}
}