PC-Compounds ::= {
{
id {
id cid 70546273
},
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 5,
value -1
}
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
5,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
13,
13,
14,
14,
14,
15,
15,
15,
17,
17,
17
},
aid2 {
8,
11,
5,
12,
13,
31,
16,
16,
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,
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 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
},
tetrahedral {
center 13,
above 4,
top 17,
bottom 9,
below 21,
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 {
{ 6069, 10, -3 },
{ 60178, 10, -4 },
{ 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 },
{ 49866, 10, -4 },
{ 3324, 10, -3 },
{ 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 }
},
y {
{ 14471, 10, -4 },
{ -28162, 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 },
{ 19779, 10, -4 },
{ 8178, 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 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
8,
9,
10,
13
},
aid2 {
18,
19,
16,
4
}
}
}
}
}
},
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 { 362, 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 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 '00000371C07238204000000000000000000000005801600000000000
00000580000000000000001E04000800000D3CE5C0068208030002080800019018000000004000
1000000188000002101C208020044000062600B000000000000800000000000000000000000000
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-[(1S)-1-hydroxyethyl]-3,3-dimethyl-7-o
xo-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-[(1S)-1-hydroxyethyl]-3,3-dimethyl-7-o
xo-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-[(1S)-1-hy
droxyethyl]-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-[(1S)-1-hydroxyethyl]-3,3-dimethyl-7-o
xo-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)-3,3-dimethyl-6-[(1S)-1-oxidanylethyl]-7-
oxidanylidene-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-[(1S)-1-hydroxyethyl]-7-keto-3,3-dimet
hyl-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/c1-4(12)5-7(13)11-6(9(14)15)10(2,3)
16-8(5)11;/h4-6,8,12H,1-3H3,(H,14,15);/q;+1/p-1/t4-,5+,6-,8+;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OJZPGXJJRKGNQR-QSPZVXJJSA-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 "CC(C1C2N(C1=O)C(C(S2)(C)C)C(=O)[O-])O.[Na+]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@H]([C@H]1[C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)[O-])O.[N
a+]"
},
{
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 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}