PC-Compounds ::= {
{
id {
id cid 70578601
},
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 {
br,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
5,
5,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
13,
13,
14,
14,
14,
15,
15,
15,
17,
17,
17
},
aid2 {
9,
8,
11,
12,
13,
30,
16,
31,
16,
8,
10,
12,
9,
18,
12,
13,
11,
16,
19,
14,
15,
17,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29
},
order {
single,
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
}
},
stereo {
tetrahedral {
center 8,
above 2,
top 7,
bottom 9,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 12,
bottom 8,
below 13,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 7,
top 16,
bottom 11,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 4,
top 9,
bottom 17,
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 {
{ 41203, 10, -4 },
{ 60775, 10, -4 },
{ 34126, 10, -4 },
{ 262, 10, -2 },
{ 57174, 10, -4 },
{ 73647, 10, -4 },
{ 51265, 10, -4 },
{ 51265, 10, -4 },
{ 41182, 10, -4 },
{ 60775, 10, -4 },
{ 66653, 10, -4 },
{ 41182, 10, -4 },
{ 31182, 10, -4 },
{ 74744, 10, -4 },
{ 74744, 10, -4 },
{ 63866, 10, -4 },
{ 26164, 10, -4 },
{ 49953, 10, -4 },
{ 56392, 10, -4 },
{ 34293, 10, -4 },
{ 78388, 10, -4 },
{ 7976, 10, -3 },
{ 71099, 10, -4 },
{ 71099, 10, -4 },
{ 7976, 10, -3 },
{ 78388, 10, -4 },
{ 20801, 10, -4 },
{ 23053, 10, -4 },
{ 31527, 10, -4 },
{ 2, 10, 0 },
{ 5909, 10, -3 }
},
y {
{ 22985, 10, -4 },
{ 16034, 10, -4 },
{ -4183, 10, -4 },
{ 21676, 10, -4 },
{ -17088, 10, -4 },
{ -11736, 10, -4 },
{ 2944, 10, -4 },
{ 12944, 10, -4 },
{ 12985, 10, -4 },
{ -147, 10, -4 },
{ 7944, 10, -4 },
{ 2902, 10, -4 },
{ 13006, 10, -4 },
{ 13822, 10, -4 },
{ 2066, 10, -4 },
{ -9657, 10, -4 },
{ 4356, 10, -4 },
{ 21342, 10, -4 },
{ -4531, 10, -4 },
{ 18369, 10, -4 },
{ 8806, 10, -4 },
{ 17466, 10, -4 },
{ 18837, 10, -4 },
{ -295, 10, -3 },
{ -1578, 10, -4 },
{ 7082, 10, -4 },
{ 7467, 10, -4 },
{ -1007, 10, -4 },
{ 1245, 10, -4 },
{ 21689, 10, -4 },
{ -22985, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wavy
},
aid1 {
8,
9,
10,
13
},
aid2 {
18,
1,
16,
4
}
}
}
}
}
},
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 { 402, 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 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 '00000371C07238004010000000000000000000005801600000000000
00000580000000000000001E04400800018C3CE5C0068208030002080800019018000000004000
1000000188002022101C208020044000062600B000000000000800000000000000000000000000
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)-6-bromo-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)-6-bromo-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)-6-bromo-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)-6-bromo-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)-6-bromanyl-6-(1-hydroxyethyl)-3,3-dimethyl-7-ox
idanylidene-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)-6-bromo-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/C10H14BrNO4S/c1-4(13)10(11)7(16)12-5(6(14)15)9(2,
3)17-8(10)12/h4-5,8,13H,1-3H3,(H,14,15)/t4?,5-,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 "QCYNTSDGSFNMPB-GGRIWUMRSA-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 "322.98269"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C10H14BrNO4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "324.19"
},
{
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(C2N(C1=O)C(C(S2)(C)C)C(=O)O)Br)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@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)O)Br)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 "322.98269"
}
},
count {
heavy-atom 17,
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
}
}
}