PC-Compounds ::= {
{
id {
id cid 70471534
},
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
},
element {
s,
o,
o,
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
14,
14,
16,
16,
16,
17,
18,
18,
18
},
aid2 {
9,
12,
13,
14,
28,
15,
29,
15,
17,
9,
11,
13,
12,
17,
24,
10,
19,
13,
14,
20,
12,
21,
22,
15,
16,
23,
25,
26,
27,
18,
30,
31,
32
},
order {
single,
single,
double,
single,
single,
single,
single,
double,
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 9,
above 1,
top 7,
bottom 10,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 14,
bottom 13,
below 20,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 8,
bottom 11,
below 15,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 10,
bottom 16,
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
},
conformers {
{
x {
{ 6069, 10, -3 },
{ 3404, 10, -3 },
{ 24375, 10, -4 },
{ 73612, 10, -4 },
{ 83793, 10, -4 },
{ 64477, 10, -4 },
{ 51179, 10, -4 },
{ 74658, 10, -4 },
{ 51179, 10, -4 },
{ 41096, 10, -4 },
{ 6069, 10, -3 },
{ 66567, 10, -4 },
{ 41096, 10, -4 },
{ 3404, 10, -3 },
{ 74658, 10, -4 },
{ 36648, 10, -4 },
{ 73612, 10, -4 },
{ 81702, 10, -4 },
{ 49866, 10, -4 },
{ 35366, 10, -4 },
{ 58168, 10, -4 },
{ 66059, 10, -4 },
{ 29665, 10, -4 },
{ 80322, 10, -4 },
{ 42633, 10, -4 },
{ 38265, 10, -4 },
{ 30662, 10, -4 },
{ 2, 10, 0 },
{ 78628, 10, -4 },
{ 78058, 10, -4 },
{ 86718, 10, -4 },
{ 85347, 10, -4 }
},
y {
{ 805, 10, -3 },
{ -12167, 10, -4 },
{ 9519, 10, -4 },
{ 15783, 10, -4 },
{ 177, 10, -3 },
{ -1993, 10, -3 },
{ -504, 10, -3 },
{ -5918, 10, -4 },
{ 496, 10, -3 },
{ 5001, 10, -4 },
{ -813, 10, -3 },
{ -4, 10, -3 },
{ -5081, 10, -4 },
{ 12087, 10, -4 },
{ 5838, 10, -4 },
{ 21741, 10, -4 },
{ -15863, 10, -4 },
{ -21741, 10, -4 },
{ 13358, 10, -4 },
{ 2635, 10, -4 },
{ -13794, 10, -4 },
{ -1123, 10, -3 },
{ 1648, 10, -3 },
{ -3396, 10, -4 },
{ 20124, 10, -4 },
{ 27726, 10, -4 },
{ 23358, 10, -4 },
{ 13912, 10, -4 },
{ 19427, 10, -4 },
{ -26757, 10, -4 },
{ -25385, 10, -4 },
{ -16725, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wavy,
wavy
},
aid1 {
9,
10,
12,
14
},
aid2 {
19,
14,
15,
3
}
}
}
}
}
},
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 { 429, 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 3
},
{
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 '00000371C07338004000000000000000000000005801600000000000
00000580000000000000001E04100800000D1CE5C006820803C002080800019018000000004000
1000000188000002501C208020144000023600B000000000000800000000000000000000000000
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 "(5R,6S)-3-acetamido-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azab
icyclo[3.2.0]heptane-3-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 "(5R,6S)-3-acetamido-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azab
icyclo[3.2.0]heptane-3-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 "(5R,6S)-3-acetamido-6-(1-hydroxyethyl)-7-oxo
-4-thia-1-azabicyclo[3.2.0]heptane-3-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 "(5R,6S)-3-acetamido-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azab
icyclo[3.2.0]heptane-3-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 "(5R,6S)-3-acetamido-6-(1-hydroxyethyl)-7-oxidanylidene-4-t
hia-1-azabicyclo[3.2.0]heptane-3-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 "(5R,6S)-3-acetamido-6-(1-hydroxyethyl)-7-keto-4-thia-1-aza
bicyclo[3.2.0]heptane-3-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/C10H14N2O5S/c1-4(13)6-7(15)12-3-10(9(16)17,11-5(2
)14)18-8(6)12/h4,6,8,13H,3H2,1-2H3,(H,11,14)(H,16,17)/t4?,6-,8+,10?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DPPZPZRQVPOHBO-GHAQMYOSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -8, 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 "274.06234272"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C10H14N2O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "274.30"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C1C2N(C1=O)CC(S2)(C(=O)O)NC(=O)C)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@@H]1[C@@H]2N(C1=O)CC(S2)(C(=O)O)NC(=O)C)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 { 132, 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 "274.06234272"
}
},
count {
heavy-atom 18,
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
}
}
}