PC-Compounds ::= {
{
id {
id cid 441128
},
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
},
element {
s,
o,
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
12,
12,
13,
13,
15,
15,
15,
17,
17,
17,
18,
18
},
aid2 {
14,
17,
12,
27,
11,
16,
32,
16,
8,
11,
13,
18,
33,
34,
9,
10,
19,
11,
12,
20,
14,
21,
22,
15,
23,
14,
16,
24,
25,
26,
18,
28,
29,
30,
31
},
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 6,
top 9,
bottom 10,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 12,
bottom 11,
below 20,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 9,
bottom 15,
below 23,
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,
27,
28,
29,
30,
31,
32,
33,
34
},
conformers {
{
x {
{ 72192, 10, -4 },
{ 32273, 10, -4 },
{ 29665, 10, -4 },
{ 69186, 10, -4 },
{ 52713, 10, -4 },
{ 46804, 10, -4 },
{ 92192, 10, -4 },
{ 46804, 10, -4 },
{ 36721, 10, -4 },
{ 56314, 10, -4 },
{ 36721, 10, -4 },
{ 29665, 10, -4 },
{ 56314, 10, -4 },
{ 62192, 10, -4 },
{ 2, 10, 0 },
{ 59405, 10, -4 },
{ 77192, 10, -4 },
{ 87192, 10, -4 },
{ 45491, 10, -4 },
{ 28865, 10, -4 },
{ 61684, 10, -4 },
{ 53793, 10, -4 },
{ 2529, 10, -3 },
{ 18408, 10, -4 },
{ 14008, 10, -4 },
{ 21592, 10, -4 },
{ 27898, 10, -4 },
{ 78269, 10, -4 },
{ 71366, 10, -4 },
{ 86116, 10, -4 },
{ 93018, 10, -4 },
{ 71102, 10, -4 },
{ 98392, 10, -4 },
{ 89092, 10, -4 }
},
y {
{ -299, 10, -4 },
{ 21482, 10, -4 },
{ -12426, 10, -4 },
{ -19979, 10, -4 },
{ -25331, 10, -4 },
{ -5299, 10, -4 },
{ 17022, 10, -4 },
{ 4701, 10, -4 },
{ 4743, 10, -4 },
{ 7791, 10, -4 },
{ -534, 10, -3 },
{ 11828, 10, -4 },
{ -8389, 10, -4 },
{ -299, 10, -4 },
{ 926, 10, -3 },
{ -179, 10, -2 },
{ 8361, 10, -4 },
{ 8361, 10, -4 },
{ 13099, 10, -4 },
{ 1498, 10, -4 },
{ 10891, 10, -4 },
{ 13455, 10, -4 },
{ 16221, 10, -4 },
{ 15252, 10, -4 },
{ 7668, 10, -4 },
{ 3268, 10, -4 },
{ 25875, 10, -4 },
{ 14467, 10, -4 },
{ 10482, 10, -4 },
{ 2256, 10, -4 },
{ 6241, 10, -4 },
{ -25875, 10, -4 },
{ 17022, 10, -4 },
{ 22391, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up
},
aid1 {
8,
9,
12
},
aid2 {
19,
20,
2
}
}
}
}
}
},
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 { 423, 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 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 5
},
{
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 '00000371E07338004000000000000000000000005801000000000000
00000400000000000000001E04100800000D3CE5C006820803400208880005D058000000002000
1000088188004802141E20802004500006B600B811039800000E00000000000000000000000000
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 "(5R,6S)-3-(2-aminoethylsulfanyl)-6-[(1R)-1-hydroxyethyl]-7
-oxo-1-azabicyclo[3.2.0]hept-2-ene-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 "(5R,6S)-3-(2-aminoethylthio)-6-[(1R)-1-hydroxyethyl]-7-oxo
-1-azabicyclo[3.2.0]hept-2-ene-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 "(5R,6S)-3-(2-aminoethylsulfanyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-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 "(5R,6S)-3-(2-aminoethylsulfanyl)-6-[(1R)-1-hydroxyethyl]-7
-oxo-1-azabicyclo[3.2.0]hept-2-ene-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 "(5R,6S)-3-(2-azanylethylsulfanyl)-6-[(1R)-1-oxidanylethyl]
-7-oxidanylidene-1-azabicyclo[3.2.0]hept-2-ene-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 "(5R,6S)-3-(2-aminoethylthio)-6-[(1R)-1-hydroxyethyl]-7-ket
o-1-azabicyclo[3.2.0]hept-2-ene-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/C11H16N2O4S/c1-5(14)8-6-4-7(18-3-2-12)9(11(16)17)
13(6)10(8)15/h5-6,8,14H,2-4,12H2,1H3,(H,16,17)/t5-,6-,8-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WKDDRNSBRWANNC-ATRFCDNQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "272.08307817"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C11H16N2O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "272.32"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C1C2CC(=C(N2C1=O)C(=O)O)SCCN)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCN)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 129, 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 "272.08307817"
}
},
count {
heavy-atom 18,
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
}
}
}