PC-Compounds ::= {
{
id {
id cid 23663400
},
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
},
element {
s,
na,
o,
o,
o,
o,
o,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 2,
value 1
},
{
aid 6,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
5,
6,
7,
8,
8,
8,
9,
9,
9,
10,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
17,
17,
18,
18,
18,
20,
20,
21
},
aid2 {
3,
4,
12,
13,
6,
16,
19,
19,
13,
14,
16,
10,
17,
20,
11,
21,
14,
17,
18,
15,
22,
19,
23,
16,
24,
25,
26,
27,
28,
29,
30,
21,
31,
32
},
order {
double,
double,
single,
single,
ionic,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 1,
top 17,
bottom 14,
below 18,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 8,
bottom 15,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 8,
top 19,
bottom 12,
below 23,
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
},
conformers {
{
x {
{ 4665, 10, -3 },
{ 46139, 10, -4 },
{ 4356, 10, -3 },
{ 5474, 10, -3 },
{ 2, 10, 0 },
{ 43049, 10, -4 },
{ 59521, 10, -4 },
{ 37139, 10, -4 },
{ 69753, 10, -4 },
{ 78414, 10, -4 },
{ 85845, 10, -4 },
{ 52528, 10, -4 },
{ 37139, 10, -4 },
{ 4665, 10, -3 },
{ 27056, 10, -4 },
{ 27056, 10, -4 },
{ 60618, 10, -4 },
{ 60618, 10, -4 },
{ 4974, 10, -3 },
{ 71832, 10, -4 },
{ 81778, 10, -4 },
{ 35827, 10, -4 },
{ 42266, 10, -4 },
{ 27074, 10, -4 },
{ 20856, 10, -4 },
{ 56158, 10, -4 },
{ 64085, 10, -4 },
{ 64262, 10, -4 },
{ 65634, 10, -4 },
{ 56974, 10, -4 },
{ 67684, 10, -4 },
{ 84878, 10, -4 }
},
y {
{ 16561, 10, -4 },
{ -26072, 10, -4 },
{ 26072, 10, -4 },
{ 22439, 10, -4 },
{ -3656, 10, -4 },
{ -16561, 10, -4 },
{ -11209, 10, -4 },
{ 3471, 10, -4 },
{ 6661, 10, -4 },
{ 1661, 10, -4 },
{ 8352, 10, -4 },
{ 8471, 10, -4 },
{ 13471, 10, -4 },
{ 381, 10, -4 },
{ 13512, 10, -4 },
{ 343, 10, -3 },
{ 2593, 10, -4 },
{ 14349, 10, -4 },
{ -913, 10, -3 },
{ 16442, 10, -4 },
{ 17487, 10, -4 },
{ 21869, 10, -4 },
{ -4003, 10, -4 },
{ 19712, 10, -4 },
{ 13521, 10, -4 },
{ -1714, 10, -4 },
{ -2547, 10, -4 },
{ 9333, 10, -4 },
{ 17993, 10, -4 },
{ 19365, 10, -4 },
{ 2105, 10, -3 },
{ 22857, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-down,
aromatic
},
aid1 {
9,
9,
10,
11,
12,
13,
14,
20
},
aid2 {
10,
20,
11,
21,
18,
22,
19,
21
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 579, 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 "2021.10.14"
},
value ival 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371C073B820400000000000000000000000580162C000000000
00000580000000018000001E04080000000C28C5C204AE881308000AAA0011B75C704804045192
1018400198300002401820C020140000040600B000002400000800000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "sodium;(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmet
hyl)-4lambda6-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 "2021.10.14"
},
value sval "sodium;(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(1-triazolylmeth
yl)-4lambda6-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 "2021.10.14"
},
value sval "sodium;(2S,3S,5R)-3-methyl-4,4,7-trio
xo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptan
e-2-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "sodium;(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmet
hyl)-4lambda6-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 "2021.10.14"
},
value sval "sodium;(2S,3S,5R)-3-methyl-4,4,7-tris(oxidanylidene)-3-(1,
2,3-triazol-1-ylmethyl)-4lambda6-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 "2021.10.14"
},
value sval "sodium;(2S,3S,5R)-4,4,7-triketo-3-methyl-3-(triazol-1-ylme
thyl)-4lambda6-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 "2021.10.14"
},
value sval "InChI=1S/C10H12N4O5S.Na/c1-10(5-13-3-2-11-12-13)8(9(16)17)
14-6(15)4-7(14)20(10,18)19;/h2-3,7-8H,4-5H2,1H3,(H,16,17);/q;+1/p-1/t7-,8+,10+
;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "RFMIKMMOLPNEDG-QVUDESDKSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "322.03478492"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C10H11N4NaO5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "322.28"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)[O-])CN3C=CN=N3.[Na+]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@@]1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)[O-])CN3C=CN=N3
.[Na+]"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 134, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "322.03478492"
}
},
count {
heavy-atom 21,
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
}
}
}