PC-Compounds ::= {
{
id {
id cid 58618681
},
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,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
12,
12,
13,
13,
13,
14,
14,
14
},
aid2 {
7,
8,
11,
12,
27,
15,
28,
15,
7,
9,
11,
10,
16,
9,
13,
14,
15,
17,
11,
12,
18,
19,
20,
21,
22,
23,
24,
25,
26
},
order {
single,
single,
double,
single,
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 7,
above 1,
top 6,
bottom 10,
below 16,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 6,
top 15,
bottom 8,
below 17,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 7,
top 11,
bottom 12,
below 18,
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 },
{ 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 },
{ 59004, 10, -4 }
},
y {
{ 16579, 10, -4 },
{ -3639, 10, -4 },
{ 18047, 10, -4 },
{ -16544, 10, -4 },
{ -11191, 10, -4 },
{ 3488, 10, -4 },
{ 13489, 10, -4 },
{ 8488, 10, -4 },
{ 398, 10, -4 },
{ 1353, 10, -3 },
{ 3447, 10, -4 },
{ 20616, 10, -4 },
{ 14366, 10, -4 },
{ 2611, 10, -4 },
{ -9112, 10, -4 },
{ 21887, 10, -4 },
{ -3986, 10, -4 },
{ 11163, 10, -4 },
{ 24161, 10, -4 },
{ 2624, 10, -3 },
{ 935, 10, -3 },
{ 18011, 10, -4 },
{ 19382, 10, -4 },
{ -2405, 10, -4 },
{ -1034, 10, -4 },
{ 7627, 10, -4 },
{ 2244, 10, -3 },
{ -2244, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-down,
wavy
},
aid1 {
7,
9,
10
},
aid2 {
16,
15,
12
}
}
}
}
}
},
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 { 33, 10, 1 }
},
{
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 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 '00000371C07238004000000000000000000000005801600000000000
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 "(2S,5R)-6-(hydroxymethyl)-3,3-dimethyl-7-oxo-4-thia-1-azab
icyclo[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 "(2S,5R)-6-(hydroxymethyl)-3,3-dimethyl-7-oxo-4-thia-1-azab
icyclo[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 "(2S,5R)-6-(hydroxymethyl)-3,3-dimethyl-7-oxo
-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 "(2S,5R)-6-(hydroxymethyl)-3,3-dimethyl-7-oxo-4-thia-1-azab
icyclo[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 "(2S,5R)-6-(hydroxymethyl)-3,3-dimethyl-7-oxidanylidene-4-t
hia-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 "(2S,5R)-7-keto-3,3-dimethyl-6-methylol-4-thia-1-azabicyclo
[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/C9H13NO4S/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)/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 "DJIMYYWAZIOWRD-ACFLWUFDSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 9, 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 "231.05652907"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C9H13NO4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "231.27"
},
{
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"
},
{
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"
},
{
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 { 103, 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 "231.05652907"
}
},
count {
heavy-atom 15,
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 1,
tautomers -1
}
}
}