PC-Compounds ::= {
{
id {
id cid 67741483
},
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,
na,
na,
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
},
charge {
{
aid 3,
value 1
},
{
aid 4,
value 1
},
{
aid 9,
value -1
},
{
aid 15,
value -1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
5,
6,
7,
7,
8,
9,
10,
11,
12,
13,
13,
14,
15,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
37,
38,
39,
39,
39,
40,
40,
40,
41,
41,
42,
42,
45,
45,
46,
46,
47,
47,
48,
48,
49,
49,
50,
50,
51,
51,
52,
52,
53,
54
},
aid2 {
21,
23,
22,
25,
29,
30,
35,
75,
35,
36,
36,
37,
38,
43,
82,
43,
44,
44,
21,
24,
29,
22,
26,
30,
27,
37,
73,
28,
38,
74,
27,
55,
28,
56,
24,
31,
32,
35,
57,
26,
33,
34,
36,
58,
29,
59,
30,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
39,
40,
41,
43,
76,
42,
44,
77,
45,
46,
47,
48,
49,
78,
50,
79,
51,
80,
52,
81,
53,
83,
53,
84,
54,
85,
54,
86,
87,
88
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
double,
double,
double,
single,
single,
double,
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,
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 21,
above 1,
top 17,
bottom 27,
below 55,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 2,
top 18,
bottom 28,
below 56,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 17,
top 35,
bottom 23,
below 57,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 18,
top 36,
bottom 25,
below 58,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 19,
top 21,
bottom 29,
below 59,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 20,
top 22,
bottom 30,
below 60,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 37,
top 41,
bottom 43,
below 76,
parity any,
type tetrahedral
},
tetrahedral {
center 40,
above 38,
top 42,
bottom 44,
below 77,
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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{ 78357, 10, -4 },
{ 33145, 10, -4 },
{ 77846, 10, -4 },
{ 51707, 10, -4 },
{ 51707, 10, -4 },
{ 74756, 10, -4 },
{ 91228, 10, -4 },
{ 74756, 10, -4 },
{ 91228, 10, -4 },
{ 39434, 10, -4 },
{ 39434, 10, -4 },
{ 30537, 10, -4 },
{ 47258, 10, -4 },
{ 30537, 10, -4 },
{ 47258, 10, -4 },
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{ 68846, 10, -4 },
{ 68846, 10, -4 },
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{ 84235, 10, -4 },
{ 78357, 10, -4 },
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{ 53033, 10, -4 },
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{ 11432, 10, -4 },
{ 4225, 10, -4 },
{ 11432, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 }
},
y {
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{ 167896, 10, -4 },
{ 90316, 10, -4 },
{ 18802, 10, -4 },
{ 112731, 10, -4 },
{ 5897, 10, -4 },
{ 11249, 10, -4 },
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{ 105179, 10, -4 },
{ 30833, 10, -4 },
{ 124763, 10, -4 },
{ 64312, 10, -4 },
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{ 153725, 10, -4 },
{ 25929, 10, -4 },
{ 119858, 10, -4 },
{ 43056, 10, -4 },
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{ 22839, 10, -4 },
{ 124858, 10, -4 },
{ 116768, 10, -4 },
{ 3597, 10, -3 },
{ 1299, 10, -2 },
{ 25887, 10, -4 },
{ 119817, 10, -4 },
{ 36807, 10, -4 },
{ 25051, 10, -4 },
{ 130736, 10, -4 },
{ 118981, 10, -4 },
{ 13328, 10, -4 },
{ 107258, 10, -4 },
{ 40487, 10, -4 },
{ 134417, 10, -4 },
{ 47573, 10, -4 },
{ 141503, 10, -4 },
{ 45005, 10, -4 },
{ 138934, 10, -4 },
{ 57227, 10, -4 },
{ 151157, 10, -4 },
{ 5209, 10, -3 },
{ 35351, 10, -4 },
{ 14602, 10, -3 },
{ 12928, 10, -3 },
{ 49522, 10, -4 },
{ 32782, 10, -4 },
{ 143452, 10, -4 },
{ 126712, 10, -4 },
{ 39868, 10, -4 },
{ 133798, 10, -4 },
{ 44327, 10, -4 },
{ 138257, 10, -4 },
{ 18454, 10, -4 },
{ 112384, 10, -4 },
{ 33603, 10, -4 },
{ 135621, 10, -4 },
{ 31791, 10, -4 },
{ 40451, 10, -4 },
{ 41822, 10, -4 },
{ 20035, 10, -4 },
{ 21407, 10, -4 },
{ 30067, 10, -4 },
{ 12572, 10, -3 },
{ 134381, 10, -4 },
{ 135752, 10, -4 },
{ 113965, 10, -4 },
{ 115336, 10, -4 },
{ 123997, 10, -4 },
{ 49041, 10, -4 },
{ 142971, 10, -4 },
{ 0, 10, 0 },
{ 51966, 10, -4 },
{ 143095, 10, -4 },
{ 58076, 10, -4 },
{ 30958, 10, -4 },
{ 152005, 10, -4 },
{ 124887, 10, -4 },
{ 70298, 10, -4 },
{ 53915, 10, -4 },
{ 26797, 10, -4 },
{ 147845, 10, -4 },
{ 120727, 10, -4 },
{ 38276, 10, -4 },
{ 132205, 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 {
21,
22,
24,
26,
27,
28,
39,
40,
41,
41,
42,
42,
45,
46,
47,
48,
49,
50,
51,
52
},
aid2 {
55,
56,
35,
36,
19,
20,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
53,
54,
54
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 128, 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 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 4
},
{
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 '00000371F07FBC3060000000000000000000000058B162C000003060
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 "disodium;(2S,5R,6R)-6-[(2-carboxylato-2-phenyl-acetyl)amin
o]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;(2S,5R,6
R)-6-[(2-carboxy-2-phenyl-acetyl)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 "disodium;(2S,5R,6R)-6-[(2-carboxylato-1-oxo-2-phenylethyl)
amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;(2S,
5R,6R)-6-[(2-carboxy-1-oxo-2-phenylethyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-az
abicyclo[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 "disodium;(2S,5R,6R)-6-[(2-carboxylato
-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-
carboxylate;(2S,5R,6R)-6-[(2-carboxy-2-phenylacetyl)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 "disodium;(2S,5R,6R)-6-[(2-carboxylato-2-phenylacetyl)amino
]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;(2S,5R,6R
)-6-[(2-carboxy-2-phenylacetyl)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 "disodium;(2S,5R,6R)-3,3-dimethyl-6-[(3-oxidanidyl-3-oxidan
ylidene-2-phenyl-propanoyl)amino]-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]he
ptane-2-carboxylate;(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 "disodium;(2S,5R,6R)-6-[(2-carboxylato-2-phenyl-acetyl)amin
o]-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;(2S,5R,
6R)-6-[(2-carboxy-2-phenyl-acetyl)amino]-7-keto-3,3-dimethyl-4-thia-1-azabicyc
lo[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.2Na/c2*1-17(2)11(16(24)25)19-13(21)1
0(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);;/q;;2*+1/p-2/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 "GZBDDJNTDODTOY-SDMJINFNSA-L"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "800.14100344"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C34H34N4Na2O12S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "800.8"
},
{
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.[Na+].[Na+]"
},
{
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.[Na+].[Na+]"
},
{
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 { 304, 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 "800.14100344"
}
},
count {
heavy-atom 54,
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 4,
tautomers -1
}
}
}