PC-Compounds ::= {
{
id {
id cid 70484606
},
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
},
element {
s,
o,
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
13,
13,
13,
14,
14,
14,
16,
16,
16
},
aid2 {
8,
9,
11,
30,
12,
15,
31,
15,
7,
9,
12,
8,
11,
15,
13,
14,
10,
17,
12,
18,
19,
16,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29
},
order {
single,
single,
single,
single,
double,
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
}
},
stereo {
tetrahedral {
center 7,
above 6,
top 8,
bottom 11,
below 15,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 6,
bottom 10,
below 17,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 2,
top 7,
bottom 16,
below 20,
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
},
conformers {
{
x {
{ 4665, 10, -3 },
{ 53695, 10, -4 },
{ 2, 10, 0 },
{ 33778, 10, -4 },
{ 45639, 10, -4 },
{ 37139, 10, -4 },
{ 4665, 10, -3 },
{ 52528, 10, -4 },
{ 37139, 10, -4 },
{ 27056, 10, -4 },
{ 5474, 10, -3 },
{ 27056, 10, -4 },
{ 60618, 10, -4 },
{ 60618, 10, -4 },
{ 4356, 10, -3 },
{ 64685, 10, -4 },
{ 35827, 10, -4 },
{ 27074, 10, -4 },
{ 20856, 10, -4 },
{ 49076, 10, -4 },
{ 64262, 10, -4 },
{ 65634, 10, -4 },
{ 56974, 10, -4 },
{ 56974, 10, -4 },
{ 65634, 10, -4 },
{ 64262, 10, -4 },
{ 64037, 10, -4 },
{ 70851, 10, -4 },
{ 65334, 10, -4 },
{ 58711, 10, -4 },
{ 31862, 10, -4 }
},
y {
{ 17824, 10, -4 },
{ -1418, 10, -3 },
{ -2393, 10, -4 },
{ -9946, 10, -4 },
{ -17648, 10, -4 },
{ 4734, 10, -4 },
{ 1644, 10, -4 },
{ 9734, 10, -4 },
{ 14734, 10, -4 },
{ 14775, 10, -4 },
{ -4234, 10, -4 },
{ 4692, 10, -4 },
{ 15612, 10, -4 },
{ 3856, 10, -4 },
{ -7867, 10, -4 },
{ -5281, 10, -4 },
{ 23132, 10, -4 },
{ 20975, 10, -4 },
{ 14784, 10, -4 },
{ -6756, 10, -4 },
{ 10596, 10, -4 },
{ 19256, 10, -4 },
{ 20627, 10, -4 },
{ -116, 10, -3 },
{ 212, 10, -4 },
{ 8872, 10, -4 },
{ -11446, 10, -4 },
{ -5929, 10, -4 },
{ 885, 10, -4 },
{ -17824, 10, -4 },
{ -15843, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wavy
},
aid1 {
7,
9,
11
},
aid2 {
15,
17,
2
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 37, 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
00000580000000000000001E04000800000C9CE5C0068208030002080800019018000000004000
1000000188000002101E200020044000052600B000000000000E80000000000000000000000000
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)-2-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-aza
bicyclo[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)-2-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-aza
bicyclo[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)-2-(1-hydroxyethyl)-3,3-dimethyl-7-ox
o-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)-2-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-aza
bicyclo[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)-2-(1-hydroxyethyl)-3,3-dimethyl-7-oxidanylidene-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)-2-(1-hydroxyethyl)-7-keto-3,3-dimethyl-4-thia-1-az
abicyclo[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/C10H15NO4S/c1-5(12)10(8(14)15)9(2,3)16-7-4-6(13)1
1(7)10/h5,7,12H,4H2,1-3H3,(H,14,15)/t5?,7-,10+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HRQOWLBKFSJQOK-COBMGJOQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -2, 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 "245.07217913"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C10H15NO4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "245.30"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C1(C(SC2N1C(=O)C2)(C)C)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 "CC([C@@]1(C(S[C@H]2N1C(=O)C2)(C)C)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 { 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 "245.07217913"
}
},
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 1,
tautomers -1
}
}
}