PC-Compounds ::= {
{
id {
id cid 70482635
},
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,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58
},
element {
s,
o,
o,
o,
o,
o,
o,
o,
n,
n,
c,
c,
c,
c,
c,
c,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
5,
6,
6,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
16,
16,
16,
17,
17,
17,
19,
20,
20,
20,
21,
21,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
27,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34
},
aid2 {
11,
12,
15,
18,
46,
18,
19,
22,
27,
22,
28,
53,
11,
13,
15,
14,
19,
44,
14,
35,
13,
16,
17,
18,
36,
15,
37,
38,
39,
40,
41,
42,
43,
20,
21,
22,
45,
23,
24,
25,
47,
26,
48,
28,
49,
28,
50,
29,
51,
52,
30,
31,
32,
54,
33,
55,
34,
56,
34,
57,
58
},
order {
single,
single,
double,
single,
single,
double,
double,
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,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 1,
top 9,
bottom 14,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 9,
top 18,
bottom 12,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 10,
top 11,
bottom 15,
below 37,
parity any,
type tetrahedral
},
tetrahedral {
center 20,
above 19,
top 21,
bottom 22,
below 45,
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,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58
},
conformers {
{
x {
{ 106404, 10, -4 },
{ 79754, 10, -4 },
{ 102803, 10, -4 },
{ 119276, 10, -4 },
{ 67482, 10, -4 },
{ 58585, 10, -4 },
{ 75306, 10, -4 },
{ 24375, 10, -4 },
{ 96894, 10, -4 },
{ 79754, 10, -4 },
{ 96894, 10, -4 },
{ 112282, 10, -4 },
{ 106404, 10, -4 },
{ 86811, 10, -4 },
{ 86811, 10, -4 },
{ 120372, 10, -4 },
{ 120372, 10, -4 },
{ 109494, 10, -4 },
{ 7009, 10, -3 },
{ 63033, 10, -4 },
{ 53369, 10, -4 },
{ 65641, 10, -4 },
{ 50761, 10, -4 },
{ 46312, 10, -4 },
{ 41096, 10, -4 },
{ 36648, 10, -4 },
{ 61193, 10, -4 },
{ 3404, 10, -3 },
{ 54136, 10, -4 },
{ 44472, 10, -4 },
{ 56744, 10, -4 },
{ 37415, 10, -4 },
{ 49688, 10, -4 },
{ 40023, 10, -4 },
{ 95581, 10, -4 },
{ 10202, 10, -3 },
{ 8108, 10, -3 },
{ 124017, 10, -4 },
{ 125388, 10, -4 },
{ 116728, 10, -4 },
{ 116728, 10, -4 },
{ 125388, 10, -4 },
{ 124017, 10, -4 },
{ 81371, 10, -4 },
{ 61416, 10, -4 },
{ 104719, 10, -4 },
{ 55136, 10, -4 },
{ 47929, 10, -4 },
{ 39479, 10, -4 },
{ 32273, 10, -4 },
{ 66806, 10, -4 },
{ 64759, 10, -4 },
{ 2, 10, 0 },
{ 42855, 10, -4 },
{ 62736, 10, -4 },
{ 31423, 10, -4 },
{ 51305, 10, -4 },
{ 35648, 10, -4 }
},
y {
{ -9877, 10, -4 },
{ -30094, 10, -4 },
{ -42999, 10, -4 },
{ -37647, 10, -4 },
{ -18062, 10, -4 },
{ 15417, 10, -4 },
{ 109, 10, -2 },
{ -11596, 10, -4 },
{ -22967, 10, -4 },
{ -584, 10, -3 },
{ -12967, 10, -4 },
{ -17967, 10, -4 },
{ -26057, 10, -4 },
{ -12926, 10, -4 },
{ -23008, 10, -4 },
{ -12089, 10, -4 },
{ -23845, 10, -4 },
{ -35568, 10, -4 },
{ -8408, 10, -4 },
{ -1323, 10, -4 },
{ -3891, 10, -4 },
{ 8331, 10, -4 },
{ -13545, 10, -4 },
{ 3194, 10, -4 },
{ -16113, 10, -4 },
{ 626, 10, -4 },
{ 25071, 10, -4 },
{ -9028, 10, -4 },
{ 32156, 10, -4 },
{ 29588, 10, -4 },
{ 4181, 10, -3 },
{ 36674, 10, -4 },
{ 48896, 10, -4 },
{ 46327, 10, -4 },
{ -4569, 10, -4 },
{ -30441, 10, -4 },
{ -15292, 10, -4 },
{ -17105, 10, -4 },
{ -8445, 10, -4 },
{ -7073, 10, -4 },
{ -28861, 10, -4 },
{ -27489, 10, -4 },
{ -18829, 10, -4 },
{ 145, 10, -4 },
{ -7308, 10, -4 },
{ -48896, 10, -4 },
{ -17938, 10, -4 },
{ 918, 10, -3 },
{ -22099, 10, -4 },
{ 5019, 10, -4 },
{ 22439, 10, -4 },
{ 30142, 10, -4 },
{ -7203, 10, -4 },
{ 23602, 10, -4 },
{ 43402, 10, -4 },
{ 35081, 10, -4 },
{ 54881, 10, -4 },
{ 5072, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-down,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
13,
14,
20,
21,
21,
23,
24,
25,
26,
29,
29,
30,
31,
32,
33
},
aid2 {
35,
18,
10,
22,
23,
24,
25,
26,
28,
28,
30,
31,
32,
33,
34,
34
}
}
}
}
}
},
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 { 82, 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 8
},
{
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 8
},
{
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 '00000371E07B38004000000000000000000000005801600000003060
00000580000000014000001E04100800000D2CE5D806B20E83C00608880221D218000200006020
100888818E08880A663EAAB53B96700026F611B8B80798C8F08EA0000000000000004000000000
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)-6-[[3-benzyloxy-2-(4-hydroxyphenyl)-3-oxo-propanoy
l]amino]-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)-6-[[2-(4-hydroxyphenyl)-1,3-dioxo-3-phenylmethoxyp
ropyl]amino]-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)-6-[[2-(4-hydroxyphenyl)-3-oxo-3-phen
ylmethoxypropanoyl]amino]-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)-6-[[2-(4-hydroxyphenyl)-3-oxo-3-phenylmethoxypropa
noyl]amino]-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)-6-[[2-(4-hydroxyphenyl)-3-oxidanylidene-3-phenylme
thoxy-propanoyl]amino]-3,3-dimethyl-7-oxidanylidene-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)-6-[[3-benzoxy-2-(4-hydroxyphenyl)-3-keto-propanoyl
]amino]-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/C24H24N2O7S/c1-24(2)18(22(30)31)26-20(29)17(21(26
)34-24)25-19(28)16(14-8-10-15(27)11-9-14)23(32)33-12-13-6-4-3-5-7-13/h3-11,16-
18,21,27H,12H2,1-2H3,(H,25,28)(H,30,31)/t16?,17?,18-,21+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DDIGGWTXGOZKCO-JWYNLTDQSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 25, 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 "484.13042228"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H24N2O7S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "484.5"
},
{
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)NC(=O)C(C3=CC=C(C=C3)O)C(=O)OCC4=CC=CC
=C4)C(=O)O)C"
},
{
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@@H](N2[C@H](S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)C(=O)O
CC4=CC=CC=C4)C(=O)O)C"
},
{
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 { 159, 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 "484.13042228"
}
},
count {
heavy-atom 34,
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
}
}
}