PC-Compounds ::= {
{
id {
id cid 70619583
},
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,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88
},
element {
s,
s,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
6,
6,
7,
8,
9,
10,
11,
11,
12,
12,
13,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
35,
36,
37,
37,
37,
38,
38,
38,
39,
39,
40,
40,
43,
43,
44,
44,
45,
45,
46,
46,
47,
47,
48,
48,
49,
49,
50,
50,
51,
52
},
aid2 {
19,
21,
20,
22,
27,
28,
33,
73,
34,
74,
33,
34,
35,
36,
41,
81,
42,
82,
41,
42,
19,
23,
27,
20,
24,
28,
25,
35,
71,
26,
36,
72,
25,
53,
26,
54,
23,
29,
30,
24,
31,
32,
33,
55,
34,
56,
27,
57,
28,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
37,
38,
39,
41,
75,
40,
42,
76,
43,
45,
44,
46,
47,
77,
48,
78,
49,
79,
50,
80,
51,
83,
52,
84,
51,
85,
52,
86,
87,
88
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
double,
double,
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,
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,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 19,
above 1,
top 15,
bottom 25,
below 53,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 2,
top 16,
bottom 26,
below 54,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 15,
top 33,
bottom 21,
below 55,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 16,
top 34,
bottom 22,
below 56,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 17,
top 19,
bottom 27,
below 57,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 18,
top 20,
bottom 28,
below 58,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 35,
top 39,
bottom 41,
below 75,
parity any,
type tetrahedral
},
tetrahedral {
center 38,
above 36,
top 40,
bottom 42,
below 76,
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,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88
},
conformers {
{
x {
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{ 51707, 10, -4 },
{ 74756, 10, -4 },
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{ 39434, 10, -4 },
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{ 30537, 10, -4 },
{ 47258, 10, -4 },
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{ 4225, 10, -4 },
{ 4225, 10, -4 },
{ 11432, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 }
},
y {
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{ 109117, 10, -4 },
{ 18802, 10, -4 },
{ 96212, 10, -4 },
{ 5897, 10, -4 },
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{ 121149, 10, -4 },
{ 30833, 10, -4 },
{ 154628, 10, -4 },
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{ 150111, 10, -4 },
{ 59795, 10, -4 },
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{ 25929, 10, -4 },
{ 133371, 10, -4 },
{ 43056, 10, -4 },
{ 126244, 10, -4 },
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{ 113154, 10, -4 },
{ 22839, 10, -4 },
{ 126286, 10, -4 },
{ 3597, 10, -3 },
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{ 127122, 10, -4 },
{ 115367, 10, -4 },
{ 36807, 10, -4 },
{ 25051, 10, -4 },
{ 103644, 10, -4 },
{ 13328, 10, -4 },
{ 130803, 10, -4 },
{ 40487, 10, -4 },
{ 137889, 10, -4 },
{ 47573, 10, -4 },
{ 13532, 10, -3 },
{ 45005, 10, -4 },
{ 147543, 10, -4 },
{ 57227, 10, -4 },
{ 125666, 10, -4 },
{ 5209, 10, -3 },
{ 142406, 10, -4 },
{ 35351, 10, -4 },
{ 123098, 10, -4 },
{ 49522, 10, -4 },
{ 139838, 10, -4 },
{ 32782, 10, -4 },
{ 130184, 10, -4 },
{ 39868, 10, -4 },
{ 134643, 10, -4 },
{ 44327, 10, -4 },
{ 10877, 10, -3 },
{ 18454, 10, -4 },
{ 132007, 10, -4 },
{ 33603, 10, -4 },
{ 122106, 10, -4 },
{ 130767, 10, -4 },
{ 132138, 10, -4 },
{ 110351, 10, -4 },
{ 111722, 10, -4 },
{ 120382, 10, -4 },
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{ 40451, 10, -4 },
{ 41822, 10, -4 },
{ 20035, 10, -4 },
{ 21407, 10, -4 },
{ 30067, 10, -4 },
{ 139357, 10, -4 },
{ 49041, 10, -4 },
{ 90316, 10, -4 },
{ 0, 10, 0 },
{ 139481, 10, -4 },
{ 51966, 10, -4 },
{ 121273, 10, -4 },
{ 58076, 10, -4 },
{ 148391, 10, -4 },
{ 30958, 10, -4 },
{ 160614, 10, -4 },
{ 70298, 10, -4 },
{ 117113, 10, -4 },
{ 53915, 10, -4 },
{ 144231, 10, -4 },
{ 26797, 10, -4 },
{ 128591, 10, -4 },
{ 38276, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
19,
20,
23,
24,
25,
26,
37,
38,
39,
39,
40,
40,
43,
44,
45,
46,
47,
48,
49,
50
},
aid2 {
53,
54,
33,
34,
17,
18,
41,
42,
43,
45,
44,
46,
47,
48,
49,
50,
51,
52,
51,
52
}
}
}
}
}
},
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 { 645, 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 14
},
{
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 6
},
{
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 10
},
{
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 '00000371F07FBC0060000000000000000000000058B162C000003060
0000058B000000014000001E04100800000D28C5D804B20883C00208880221D218000200006000
100888818800880A603EA8953194600026F601B8880798C8E08E80000000000000000000000000
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-[(2-carboxy-2-phenyl-acetyl)amino]-3,3-dimeth
yl-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,6R)-6-[(2-carboxy-1-oxo-2-phenylethyl)amino]-3,3-di
methyl-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,6R)-6-[(2-carboxy-2-phenylacet
yl)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,6R)-6-[(2-carboxy-2-phenylacetyl)amino]-3,3-dimethy
l-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,6R)-3,3-dimethyl-7-oxidanylidene-6-[(3-oxidanyl-3-o
xidanylidene-2-phenyl-propanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-car
boxylic 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-[(2-carboxy-2-phenyl-acetyl)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/2C17H18N2O6S/c2*1-17(2)11(16(24)25)19-13(21)10(14
(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h2*3-7,9-11,14H,1-2H3,(H,18,20)(H,
22,23)(H,24,25)/t2*9?,10-,11+,14-/m11/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VRNBKWFOLDBMDX-XVIPTCEVSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "756.17711494"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C34H36N4O12S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "756.8"
},
{
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=CC=C3)C(=O)O)C(=O)O)C.CC
1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)O)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@@H](C2=O)NC(=O)C(C3=CC=CC=C3)C(=O
)O)C(=O)O)C.CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)O)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 { 299, 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 "756.17711494"
}
},
count {
heavy-atom 52,
atom-chiral 8,
atom-chiral-def 6,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}