PC-Compounds ::= {
{
id {
id cid 11082
},
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
},
element {
s,
o,
o,
o,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
12,
12,
12,
13,
13,
13
},
aid2 {
7,
8,
11,
14,
26,
14,
7,
9,
11,
10,
24,
25,
10,
15,
9,
12,
13,
14,
16,
11,
17,
18,
19,
20,
21,
22,
23
},
order {
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
}
},
stereo {
tetrahedral {
center 7,
above 1,
top 5,
bottom 10,
below 15,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 5,
top 14,
bottom 8,
below 16,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 6,
top 7,
bottom 11,
below 17,
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,
25,
26
},
conformers {
{
x {
{ 52642, 10, -4 },
{ 25992, 10, -4 },
{ 49041, 10, -4 },
{ 65514, 10, -4 },
{ 43131, 10, -4 },
{ 25992, 10, -4 },
{ 43131, 10, -4 },
{ 5852, 10, -3 },
{ 52642, 10, -4 },
{ 33048, 10, -4 },
{ 33048, 10, -4 },
{ 6661, 10, -3 },
{ 6661, 10, -3 },
{ 55732, 10, -4 },
{ 41819, 10, -4 },
{ 48258, 10, -4 },
{ 27318, 10, -4 },
{ 70254, 10, -4 },
{ 71626, 10, -4 },
{ 62966, 10, -4 },
{ 62966, 10, -4 },
{ 71626, 10, -4 },
{ 70254, 10, -4 },
{ 2, 10, 0 },
{ 27609, 10, -4 },
{ 50957, 10, -4 }
},
y {
{ 14498, 10, -4 },
{ -5719, 10, -4 },
{ -18624, 10, -4 },
{ -13272, 10, -4 },
{ 1408, 10, -4 },
{ 18535, 10, -4 },
{ 11408, 10, -4 },
{ 6408, 10, -4 },
{ -1682, 10, -4 },
{ 1145, 10, -3 },
{ 1367, 10, -4 },
{ 12286, 10, -4 },
{ 53, 10, -3 },
{ -11193, 10, -4 },
{ 19806, 10, -4 },
{ -6066, 10, -4 },
{ 9083, 10, -4 },
{ 727, 10, -3 },
{ 1593, 10, -3 },
{ 17302, 10, -4 },
{ -4486, 10, -4 },
{ -3114, 10, -4 },
{ 5546, 10, -4 },
{ 16943, 10, -4 },
{ 24521, 10, -4 },
{ -24521, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up
},
aid1 {
7,
9,
10
},
aid2 {
15,
14,
6
}
}
}
}
}
},
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 { 318, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 1
},
{
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 '00000371C07330004000000000000000000000005801600000000000
00000580000000000000001E04100800000C28C5C0048208034002080800019018000000004000
10000081880000024018200020144000041600B000000000000800000000000000000000000000
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 "(2S,5R,6R)-6-amino-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 "2021.10.14"
},
value sval "(2S,5R,6R)-6-amino-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 "2021.10.14"
},
value sval "(2S,5R,6R)-6-amino-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 "2021.10.14"
},
value sval "(2S,5R,6R)-6-amino-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 "2021.10.14"
},
value sval "(2S,5R,6R)-6-azanyl-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 "2021.10.14"
},
value sval "(2S,5R,6R)-6-amino-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 "2021.10.14"
},
value sval "InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8
/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "NGHVIOIJCVXTGV-ALEPSDHESA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -21, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "216.05686342"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C8H12N2O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "216.26"
},
{
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)C(C2=O)N)C(=O)O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N)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 "2021.10.14"
},
value fval { 109, 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 "216.05686342"
}
},
count {
heavy-atom 14,
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 1,
tautomers -1
}
}
}