PC-Compounds ::= {
{
id {
id cid 70547577
},
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,
33,
34,
35,
36,
37
},
element {
s,
o,
o,
o,
o,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
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,
7,
8,
8,
9,
9,
10,
10,
10,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
17,
17,
17,
18,
18,
18
},
aid2 {
8,
9,
11,
13,
36,
16,
37,
16,
7,
8,
11,
9,
12,
16,
10,
19,
14,
15,
11,
13,
20,
17,
21,
22,
18,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35
},
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,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 6,
top 9,
bottom 12,
below 16,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 6,
bottom 10,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 13,
bottom 11,
below 20,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 3,
top 10,
bottom 18,
below 23,
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,
29,
30,
31,
32,
33,
34,
35,
36,
37
},
conformers {
{
x {
{ 6069, 10, -3 },
{ 3404, 10, -3 },
{ 24375, 10, -4 },
{ 67734, 10, -4 },
{ 78755, 10, -4 },
{ 51179, 10, -4 },
{ 6069, 10, -3 },
{ 51179, 10, -4 },
{ 66567, 10, -4 },
{ 41096, 10, -4 },
{ 41096, 10, -4 },
{ 57599, 10, -4 },
{ 3404, 10, -3 },
{ 74658, 10, -4 },
{ 7618, 10, -3 },
{ 6878, 10, -3 },
{ 47818, 10, -4 },
{ 36648, 10, -4 },
{ 49866, 10, -4 },
{ 35366, 10, -4 },
{ 57816, 10, -4 },
{ 63739, 10, -4 },
{ 29665, 10, -4 },
{ 78302, 10, -4 },
{ 79673, 10, -4 },
{ 71013, 10, -4 },
{ 74471, 10, -4 },
{ 8214, 10, -3 },
{ 77889, 10, -4 },
{ 46529, 10, -4 },
{ 41753, 10, -4 },
{ 49107, 10, -4 },
{ 42633, 10, -4 },
{ 38265, 10, -4 },
{ 30662, 10, -4 },
{ 2, 10, 0 },
{ 7275, 10, -3 }
},
y {
{ 10978, 10, -4 },
{ -9239, 10, -4 },
{ 12447, 10, -4 },
{ -21025, 10, -4 },
{ -10382, 10, -4 },
{ -2112, 10, -4 },
{ -5202, 10, -4 },
{ 7888, 10, -4 },
{ 2888, 10, -4 },
{ 793, 10, -3 },
{ -2153, 10, -4 },
{ -14712, 10, -4 },
{ 15015, 10, -4 },
{ 8766, 10, -4 },
{ 132, 10, -4 },
{ -1108, 10, -3 },
{ -16792, 10, -4 },
{ 24669, 10, -4 },
{ 16286, 10, -4 },
{ 5563, 10, -4 },
{ -20909, 10, -4 },
{ -15575, 10, -4 },
{ 19408, 10, -4 },
{ 375, 10, -3 },
{ 1241, 10, -3 },
{ 13782, 10, -4 },
{ -5828, 10, -4 },
{ -1577, 10, -4 },
{ 6092, 10, -4 },
{ -10727, 10, -4 },
{ -18081, 10, -4 },
{ -22856, 10, -4 },
{ 23052, 10, -4 },
{ 30655, 10, -4 },
{ 26286, 10, -4 },
{ 1684, 10, -3 },
{ -24669, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wavy
},
aid1 {
7,
8,
10,
13
},
aid2 {
12,
19,
13,
3
}
}
}
}
}
},
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 { 411, 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 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 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 "2021.05.07"
},
value binary '00000371E07238004000000000000000000000005801600000000000
00000580000000000000001E04000800000D9CE5C0068208030002080800019018000000004000
1000000188000002101E208020044000062600B000000000000E80000000000000000000000000
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,6S)-2-ethyl-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4
-thia-1-azabicyclo[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,6S)-2-ethyl-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-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 "(2S,5R,6S)-2-ethyl-6-(1-hydroxyethyl)
-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,6S)-2-ethyl-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-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 "(2S,5R,6S)-2-ethyl-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxida
nylidene-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 "(2S,5R,6S)-2-ethyl-6-(1-hydroxyethyl)-7-keto-3,3-dimethyl-
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/C12H19NO4S/c1-5-12(10(16)17)11(3,4)18-9-7(6(2)14)
8(15)13(9)12/h6-7,9,14H,5H2,1-4H3,(H,16,17)/t6?,7-,9+,12-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KMGFOHIBPDSEHZ-FEUOOYSGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 13, 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 "273.10347926"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C12H19NO4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "273.35"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1(C(SC2N1C(=O)C2C(C)O)(C)C)C(=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 "CC[C@@]1(C(S[C@H]2N1C(=O)[C@@H]2C(C)O)(C)C)C(=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 { 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 "273.10347926"
}
},
count {
heavy-atom 18,
atom-chiral 4,
atom-chiral-def 3,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}