PC-Compounds ::= {
{
id {
id cid 56619098
},
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
},
element {
s,
s,
o,
o,
o,
o,
n,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
5,
5,
6,
7,
7,
7,
8,
8,
8,
8,
9,
11,
11,
11,
12,
12,
14,
14,
14
},
aid2 {
9,
13,
13,
12,
23,
10,
15,
24,
15,
9,
10,
11,
9,
10,
12,
16,
17,
13,
15,
18,
14,
19,
20,
21,
22
},
order {
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 12,
bottom 10,
below 16,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 7,
bottom 8,
below 17,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 7,
top 13,
bottom 15,
below 18,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 3,
top 8,
bottom 14,
below 19,
parity clockwise,
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
},
conformers {
{
x {
{ 6069, 10, -3 },
{ 76567, 10, -4 },
{ 24375, 10, -4 },
{ 3404, 10, -3 },
{ 73561, 10, -4 },
{ 57088, 10, -4 },
{ 51179, 10, -4 },
{ 41096, 10, -4 },
{ 51179, 10, -4 },
{ 41096, 10, -4 },
{ 6069, 10, -3 },
{ 3404, 10, -3 },
{ 66567, 10, -4 },
{ 36648, 10, -4 },
{ 6378, 10, -3 },
{ 3324, 10, -3 },
{ 50222, 10, -4 },
{ 56305, 10, -4 },
{ 29665, 10, -4 },
{ 42633, 10, -4 },
{ 38265, 10, -4 },
{ 30662, 10, -4 },
{ 2, 10, 0 },
{ 75477, 10, -4 }
},
y {
{ 9988, 10, -4 },
{ 1898, 10, -4 },
{ 11456, 10, -4 },
{ -10229, 10, -4 },
{ -17782, 10, -4 },
{ -23134, 10, -4 },
{ -3102, 10, -4 },
{ 6939, 10, -4 },
{ 6898, 10, -4 },
{ -3144, 10, -4 },
{ -6192, 10, -4 },
{ 14025, 10, -4 },
{ 1898, 10, -4 },
{ 23679, 10, -4 },
{ -15703, 10, -4 },
{ 3694, 10, -4 },
{ 13023, 10, -4 },
{ -10576, 10, -4 },
{ 18418, 10, -4 },
{ 22062, 10, -4 },
{ 29664, 10, -4 },
{ 25296, 10, -4 },
{ 1585, 10, -3 },
{ -23679, 10, -4 }
},
style {
annotation {
wedge-up,
wavy,
wavy,
wedge-down
},
aid1 {
8,
9,
11,
12
},
aid2 {
16,
1,
15,
3
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.02.08"
},
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 { 359, 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 6
},
{
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 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 '00000371C07238006000000000000000000000005801600000000000
00000580000000000000001E04000800000D3CE5C0068208030002080C00019018000000004000
1000000188000002101C208020044000022600B000000000000800000000000000000000000000
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 "(6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-thioxo-4-thia-1-azabi
cyclo[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 "(6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-sulfanylidene-4-thia-
1-azabicyclo[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 "(6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-sulfany
lidene-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 "(6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-sulfanylidene-4-thia-
1-azabicyclo[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 "(6S)-6-[(1R)-1-oxidanylethyl]-7-oxidanylidene-3-sulfanylid
ene-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 "(6S)-6-[(1R)-1-hydroxyethyl]-7-keto-3-thioxo-4-thia-1-azab
icyclo[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/C8H9NO4S2/c1-2(10)3-5(11)9-4(7(12)13)8(14)15-6(3)
9/h2-4,6,10H,1H3,(H,12,13)/t2-,3+,4?,6?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OGEIIQUGVBIEGI-CGJXHTTLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 6, 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 "246.99730012"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C8H9NO4S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "247.3"
},
{
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(=S)S2)C(=O)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 "C[C@H]([C@@H]1C2N(C1=O)C(C(=S)S2)C(=O)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 { 135, 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 "246.99730012"
}
},
count {
heavy-atom 15,
atom-chiral 4,
atom-chiral-def 2,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}