PC-Compounds ::= {
{
id {
id cid 57046717
},
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,
35,
36,
37,
38,
39,
40,
41,
42,
43
},
element {
s,
o,
o,
o,
o,
n,
n,
c,
c,
c,
c,
c,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
10,
10,
11,
11,
11,
13,
13,
13,
14,
14,
14,
15,
15,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23
},
aid2 {
8,
10,
12,
15,
37,
16,
38,
16,
9,
10,
12,
9,
33,
34,
9,
13,
14,
16,
11,
24,
12,
15,
25,
17,
26,
27,
28,
29,
30,
31,
32,
18,
35,
36,
19,
20,
21,
39,
22,
40,
23,
41,
23,
42,
43
},
order {
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,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 1,
top 9,
bottom 13,
below 14,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 6,
top 8,
bottom 7,
below 16,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 6,
bottom 11,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 12,
bottom 15,
below 25,
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,
35,
36,
37,
38,
39,
40,
41,
42,
43
},
conformers {
{
x {
{ 6069, 10, -3 },
{ 3404, 10, -3 },
{ 24375, 10, -4 },
{ 67734, 10, -4 },
{ 78755, 10, -4 },
{ 51179, 10, -4 },
{ 57599, 10, -4 },
{ 66567, 10, -4 },
{ 6069, 10, -3 },
{ 51179, 10, -4 },
{ 41096, 10, -4 },
{ 41096, 10, -4 },
{ 74658, 10, -4 },
{ 7618, 10, -3 },
{ 3404, 10, -3 },
{ 6878, 10, -3 },
{ 73612, 10, -4 },
{ 81702, 10, -4 },
{ 80657, 10, -4 },
{ 90838, 10, -4 },
{ 88747, 10, -4 },
{ 98928, 10, -4 },
{ 97883, 10, -4 },
{ 49866, 10, -4 },
{ 35366, 10, -4 },
{ 77375, 10, -4 },
{ 80617, 10, -4 },
{ 74471, 10, -4 },
{ 8214, 10, -3 },
{ 77889, 10, -4 },
{ 39126, 10, -4 },
{ 31431, 10, -4 },
{ 51535, 10, -4 },
{ 61748, 10, -4 },
{ 70894, 10, -4 },
{ 67652, 10, -4 },
{ 2, 10, 0 },
{ 7275, 10, -3 },
{ 74993, 10, -4 },
{ 91486, 10, -4 },
{ 88099, 10, -4 },
{ 104592, 10, -4 },
{ 102899, 10, -4 }
},
y {
{ 3107, 10, -4 },
{ -1711, 10, -3 },
{ 4575, 10, -4 },
{ -28896, 10, -4 },
{ -18254, 10, -4 },
{ -9983, 10, -4 },
{ -22584, 10, -4 },
{ -4983, 10, -4 },
{ -13073, 10, -4 },
{ 17, 10, -4 },
{ 58, 10, -4 },
{ -10025, 10, -4 },
{ 895, 10, -4 },
{ -774, 10, -3 },
{ 7144, 10, -4 },
{ -18951, 10, -4 },
{ 1084, 10, -3 },
{ 16718, 10, -4 },
{ 26663, 10, -4 },
{ 1265, 10, -3 },
{ 32541, 10, -4 },
{ 18528, 10, -4 },
{ 28473, 10, -4 },
{ 8415, 10, -4 },
{ -2309, 10, -4 },
{ -4678, 10, -4 },
{ 2604, 10, -4 },
{ -13699, 10, -4 },
{ -9449, 10, -4 },
{ -178, 10, -3 },
{ 1069, 10, -3 },
{ 12768, 10, -4 },
{ -23873, 10, -4 },
{ -27192, 10, -4 },
{ 16412, 10, -4 },
{ 9131, 10, -4 },
{ 8969, 10, -4 },
{ -32541, 10, -4 },
{ 29185, 10, -4 },
{ 6484, 10, -4 },
{ 38707, 10, -4 },
{ 16006, 10, -4 },
{ 32118, 10, -4 }
},
style {
annotation {
wavy,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
9,
10,
11,
18,
18,
19,
20,
21,
22
},
aid2 {
14,
7,
24,
15,
19,
20,
21,
22,
23,
23
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 51, 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 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 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 "2021.05.07"
},
value binary '00000371E07B38004000000000000000000000005801600000003000
00000580000000010000001E04100800000D08E5D806B30883400208880221D218000200006000
100888018800888A303EA0913084600026A702B8880798C8E08E00000000000000000000000000
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,6R)-2-amino-6-(hydroxymethyl)-3-methyl-7-oxo-3-(2-p
henylethyl)-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,6R)-2-amino-6-(hydroxymethyl)-3-methyl-7-oxo-3-(2-p
henylethyl)-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,6R)-2-amino-6-(hydroxymethyl)-
3-methyl-7-oxo-3-(2-phenylethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxyli
c 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,6R)-2-amino-6-(hydroxymethyl)-3-methyl-7-oxo-3-(2-p
henylethyl)-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,6R)-2-azanyl-6-(hydroxymethyl)-3-methyl-7-oxidanyli
dene-3-(2-phenylethyl)-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,6R)-2-amino-7-keto-3-methyl-6-methylol-3-phenethyl-
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/C16H20N2O4S/c1-15(8-7-10-5-3-2-4-6-10)16(17,14(21
)22)18-12(20)11(9-19)13(18)23-15/h2-6,11,13,19H,7-9,17H2,1H3,(H,21,22)/t11-,13
-,15?,16+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OIFWGBNWHQWELQ-GLDIRBPYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -12, 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 "336.11437830"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H20N2O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "336.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(C(N2C(S1)C(C2=O)CO)(C(=O)O)N)CCC3=CC=CC=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1([C@@](N2[C@H](S1)[C@@H](C2=O)CO)(C(=O)O)N)CCC3=CC=CC=C3"
},
{
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 { 129, 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 "336.11437830"
}
},
count {
heavy-atom 23,
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
}
}
}