PC-Compounds ::= {
{
id {
id cid 54491493
},
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,
44,
45,
46,
47,
48
},
element {
s,
o,
o,
o,
o,
o,
o,
o,
n,
c,
c,
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,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
4,
5,
5,
6,
6,
7,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
15,
15,
15,
16,
16,
16,
17,
17,
17,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26,
27,
27,
27
},
aid2 {
2,
3,
10,
12,
14,
19,
23,
18,
40,
18,
23,
10,
11,
14,
13,
28,
12,
15,
18,
16,
17,
14,
19,
29,
20,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
21,
22,
24,
41,
25,
42,
27,
26,
43,
26,
44,
45,
46,
47,
48
},
order {
double,
double,
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,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 1,
top 9,
bottom 13,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 9,
top 12,
bottom 15,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 10,
top 14,
bottom 19,
below 29,
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,
44,
45,
46,
47,
48
},
conformers {
{
x {
{ 73036, 10, -4 },
{ 69945, 10, -4 },
{ 81126, 10, -4 },
{ 46386, 10, -4 },
{ 36721, 10, -4 },
{ 91101, 10, -4 },
{ 85194, 10, -4 },
{ 32273, 10, -4 },
{ 63525, 10, -4 },
{ 63525, 10, -4 },
{ 73036, 10, -4 },
{ 78913, 10, -4 },
{ 53442, 10, -4 },
{ 53442, 10, -4 },
{ 69945, 10, -4 },
{ 87004, 10, -4 },
{ 88526, 10, -4 },
{ 81126, 10, -4 },
{ 46386, 10, -4 },
{ 72024, 10, -4 },
{ 81535, 10, -4 },
{ 64593, 10, -4 },
{ 29665, 10, -4 },
{ 83614, 10, -4 },
{ 66672, 10, -4 },
{ 76183, 10, -4 },
{ 2, 10, 0 },
{ 62213, 10, -4 },
{ 47712, 10, -4 },
{ 6506, 10, -3 },
{ 76137, 10, -4 },
{ 90648, 10, -4 },
{ 9202, 10, -3 },
{ 83359, 10, -4 },
{ 86817, 10, -4 },
{ 94486, 10, -4 },
{ 90235, 10, -4 },
{ 51472, 10, -4 },
{ 43777, 10, -4 },
{ 94568, 10, -4 },
{ 86142, 10, -4 },
{ 58696, 10, -4 },
{ 89511, 10, -4 },
{ 62065, 10, -4 },
{ 77472, 10, -4 },
{ 18408, 10, -4 },
{ 14008, 10, -4 },
{ 21592, 10, -4 }
},
y {
{ 18414, 10, -4 },
{ 27924, 10, -4 },
{ 24292, 10, -4 },
{ -1804, 10, -4 },
{ 19882, 10, -4 },
{ -2947, 10, -4 },
{ -1278, 10, -3 },
{ 36622, 10, -4 },
{ 5323, 10, -4 },
{ 15324, 10, -4 },
{ 2233, 10, -4 },
{ 10324, 10, -4 },
{ 15365, 10, -4 },
{ 5282, 10, -4 },
{ -7277, 10, -4 },
{ 16201, 10, -4 },
{ 7567, 10, -4 },
{ -3645, 10, -4 },
{ 2245, 10, -3 },
{ -17059, 10, -4 },
{ -20149, 10, -4 },
{ -2375, 10, -3 },
{ 26968, 10, -4 },
{ -2993, 10, -3 },
{ -33532, 10, -4 },
{ -36622, 10, -4 },
{ 24399, 10, -4 },
{ 23722, 10, -4 },
{ 12998, 10, -4 },
{ -346, 10, -3 },
{ -7602, 10, -4 },
{ 11185, 10, -4 },
{ 19846, 10, -4 },
{ 21217, 10, -4 },
{ 1607, 10, -4 },
{ 5858, 10, -4 },
{ 13527, 10, -4 },
{ 25996, 10, -4 },
{ 28075, 10, -4 },
{ -8087, 10, -4 },
{ -16, 10, -1 },
{ -21834, 10, -4 },
{ -31846, 10, -4 },
{ -3768, 10, -3 },
{ -42686, 10, -4 },
{ 30391, 10, -4 },
{ 22807, 10, -4 },
{ 18407, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
13,
20,
20,
21,
22,
24,
25
},
aid2 {
28,
18,
19,
21,
22,
24,
25,
26,
26
}
}
}
}
}
},
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 { 763, 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 7
},
{
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 1
},
{
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 6
},
{
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 '00000371E07A38004000000000000000000000005801600000003000
00000580000000010000001E04000800000D88E5D806B2088300060A880221D218704A00006000
100888018800880A203EA0913186600026A600B8880798C8E08E80000000000000000000000000
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)-6-(acetoxymethyl)-2-benzyl-3,3-dimethyl-4,4,7-t
rioxo-4lambda6-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)-6-(acetyloxymethyl)-3,3-dimethyl-4,4,7-trioxo-2
-(phenylmethyl)-4lambda6-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)-6-(acetyloxymethyl)-2-benz
yl-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]hep
tane-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,6R)-6-(acetyloxymethyl)-2-benzyl-3,3-dimethyl-4,4,7
-trioxo-4lambda6-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)-6-(acetyloxymethyl)-3,3-dimethyl-4,4,7-tris(oxi
danylidene)-2-(phenylmethyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbox
ylic 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)-6-(acetoxymethyl)-2-benzyl-4,4,7-triketo-3,3-di
methyl-4lambda6-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/C18H21NO7S/c1-11(20)26-10-13-14(21)19-15(13)27(24
,25)17(2,3)18(19,16(22)23)9-12-7-5-4-6-8-12/h4-8,13,15H,9-10H2,1-3H3,(H,22,23)
/t13-,15-,18+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XWAUHXTUMJJZKZ-SIIHOXLZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 7, 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 "395.10387318"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H21NO7S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "395.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)OCC1C2N(C1=O)C(C(S2(=O)=O)(C)C)(CC3=CC=CC=C3)C(=O)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(=O)OC[C@H]1[C@@H]2N(C1=O)[C@@](C(S2(=O)=O)(C)C)(CC3=CC=
CC=C3)C(=O)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 { 126, 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 "395.10387318"
}
},
count {
heavy-atom 27,
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
}
}
}