PC-Compounds ::= {
{
id {
id cid 58618680
},
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
},
element {
s,
na,
o,
o,
o,
o,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
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,
11,
11,
11,
13,
13,
14,
14,
14,
15,
15,
15
},
aid2 {
8,
9,
5,
12,
13,
28,
16,
16,
8,
10,
12,
11,
17,
10,
14,
15,
16,
18,
12,
13,
19,
20,
21,
22,
23,
24,
25,
26,
27
},
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
}
},
stereo {
tetrahedral {
center 8,
above 1,
top 7,
bottom 11,
below 17,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 7,
top 16,
bottom 9,
below 18,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 8,
top 12,
bottom 13,
below 19,
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
},
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 },
{ 66567, 10, -4 },
{ 6069, 10, -3 },
{ 41096, 10, -4 },
{ 41096, 10, -4 },
{ 3404, 10, -3 },
{ 74658, 10, -4 },
{ 74658, 10, -4 },
{ 6378, 10, -3 },
{ 49866, 10, -4 },
{ 56305, 10, -4 },
{ 35366, 10, -4 },
{ 39126, 10, -4 },
{ 31431, 10, -4 },
{ 78302, 10, -4 },
{ 79673, 10, -4 },
{ 71013, 10, -4 },
{ 71013, 10, -4 },
{ 79673, 10, -4 },
{ 78302, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 18386, 10, -4 },
{ -24247, 10, -4 },
{ -1832, 10, -4 },
{ 19854, 10, -4 },
{ -14737, 10, -4 },
{ -9384, 10, -4 },
{ 5296, 10, -4 },
{ 15296, 10, -4 },
{ 10296, 10, -4 },
{ 2205, 10, -4 },
{ 15337, 10, -4 },
{ 5254, 10, -4 },
{ 22422, 10, -4 },
{ 16173, 10, -4 },
{ 4418, 10, -4 },
{ -7305, 10, -4 },
{ 23694, 10, -4 },
{ -2179, 10, -4 },
{ 1297, 10, -3 },
{ 25968, 10, -4 },
{ 28047, 10, -4 },
{ 11157, 10, -4 },
{ 19818, 10, -4 },
{ 21189, 10, -4 },
{ -598, 10, -4 },
{ 773, 10, -4 },
{ 9434, 10, -4 },
{ 24247, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wavy
},
aid1 {
8,
10,
11
},
aid2 {
17,
16,
13
}
}
}
}
}
},
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 { 336, 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
00000580000000000000001E04000800000D28E5C0068208030002080800019018000000004000
1000000188000002101C200020044000062600B000000000000800000000000000000000000000
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)-6-(hydroxymethyl)-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)-6-(hydroxymethyl)-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)-6-(hydroxymethyl)-3,3-dimethy
l-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)-6-(hydroxymethyl)-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)-6-(hydroxymethyl)-3,3-dimethyl-7-oxidanylid
ene-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)-7-keto-3,3-dimethyl-6-methylol-4-thia-1-aza
bicyclo[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/C9H13NO4S.Na/c1-9(2)5(8(13)14)10-6(12)4(3-11)7(10
)15-9;/h4-5,7,11H,3H2,1-2H3,(H,13,14);/q;+1/p-1/t4?,5-,7+;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OCJSQFMUNPNIOB-CQLPQIHWSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "253.03847332"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C9H12NNaO4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "253.25"
},
{
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)CO)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(C2=O)CO)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 "253.03847332"
}
},
count {
heavy-atom 16,
atom-chiral 3,
atom-chiral-def 2,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}