PC-Compounds ::= {
{
id {
id cid 70448989
},
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 7,
value -1
},
{
aid 8,
value -1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
5,
6,
7,
8,
9,
10,
11,
12,
13,
13,
14,
14,
15,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
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,
24,
29,
30,
35,
36,
35,
36,
37,
38,
43,
81,
44,
82,
43,
44,
21,
25,
29,
22,
26,
30,
27,
37,
73,
28,
38,
74,
27,
55,
28,
56,
25,
31,
32,
26,
33,
34,
35,
57,
36,
58,
29,
59,
30,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
39,
40,
41,
43,
75,
42,
44,
76,
45,
47,
46,
48,
49,
77,
50,
78,
51,
79,
52,
80,
53,
83,
54,
84,
53,
85,
54,
86,
87,
88
},
order {
single,
single,
single,
single,
double,
double,
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 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 25,
above 17,
top 35,
bottom 23,
below 57,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 18,
top 36,
bottom 24,
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 75,
parity any,
type tetrahedral
},
tetrahedral {
center 40,
above 38,
top 42,
bottom 44,
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 {
{ 78357, 10, -4 },
{ 78357, 10, -4 },
{ 77846, 10, -4 },
{ 77846, 10, -4 },
{ 51707, 10, -4 },
{ 51707, 10, -4 },
{ 74756, 10, -4 },
{ 74756, 10, -4 },
{ 91228, 10, -4 },
{ 91228, 10, -4 },
{ 39434, 10, -4 },
{ 39434, 10, -4 },
{ 30537, 10, -4 },
{ 30537, 10, -4 },
{ 47258, 10, -4 },
{ 47258, 10, -4 },
{ 68846, 10, -4 },
{ 68846, 10, -4 },
{ 51707, 10, -4 },
{ 51707, 10, -4 },
{ 68846, 10, -4 },
{ 68846, 10, -4 },
{ 84235, 10, -4 },
{ 84235, 10, -4 },
{ 78357, 10, -4 },
{ 78357, 10, -4 },
{ 58763, 10, -4 },
{ 58763, 10, -4 },
{ 58763, 10, -4 },
{ 58763, 10, -4 },
{ 92325, 10, -4 },
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{ 92325, 10, -4 },
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{ 37594, 10, -4 },
{ 37594, 10, -4 },
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{ 18265, 10, -4 },
{ 22713, 10, -4 },
{ 22713, 10, -4 },
{ 86, 10, -2 },
{ 86, 10, -2 },
{ 13048, 10, -4 },
{ 13048, 10, -4 },
{ 5992, 10, -4 },
{ 5992, 10, -4 },
{ 67534, 10, -4 },
{ 67534, 10, -4 },
{ 73973, 10, -4 },
{ 73973, 10, -4 },
{ 61154, 10, -4 },
{ 53033, 10, -4 },
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{ 8868, 10, -3 },
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{ 95969, 10, -4 },
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{ 8868, 10, -3 },
{ 8868, 10, -3 },
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{ 53324, 10, -4 },
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{ 19882, 10, -4 },
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{ 27088, 10, -4 },
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{ 32154, 10, -4 },
{ 4225, 10, -4 },
{ 4225, 10, -4 },
{ 11432, 10, -4 },
{ 11432, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 }
},
y {
{ 136563, 10, -4 },
{ 42633, 10, -4 },
{ 0, 10, 0 },
{ 9393, 10, -3 },
{ 116345, 10, -4 },
{ 22416, 10, -4 },
{ 10344, 10, -3 },
{ 9511, 10, -4 },
{ 108793, 10, -4 },
{ 14863, 10, -4 },
{ 128377, 10, -4 },
{ 34448, 10, -4 },
{ 161856, 10, -4 },
{ 67926, 10, -4 },
{ 157339, 10, -4 },
{ 63409, 10, -4 },
{ 123472, 10, -4 },
{ 29543, 10, -4 },
{ 140599, 10, -4 },
{ 4667, 10, -3 },
{ 133472, 10, -4 },
{ 39543, 10, -4 },
{ 128472, 10, -4 },
{ 34543, 10, -4 },
{ 120382, 10, -4 },
{ 26453, 10, -4 },
{ 133514, 10, -4 },
{ 39584, 10, -4 },
{ 123431, 10, -4 },
{ 29501, 10, -4 },
{ 13435, 10, -3 },
{ 122595, 10, -4 },
{ 40421, 10, -4 },
{ 28665, 10, -4 },
{ 110872, 10, -4 },
{ 16942, 10, -4 },
{ 138031, 10, -4 },
{ 44101, 10, -4 },
{ 145117, 10, -4 },
{ 51187, 10, -4 },
{ 142548, 10, -4 },
{ 48619, 10, -4 },
{ 154771, 10, -4 },
{ 60841, 10, -4 },
{ 149634, 10, -4 },
{ 55704, 10, -4 },
{ 132894, 10, -4 },
{ 38965, 10, -4 },
{ 147066, 10, -4 },
{ 53136, 10, -4 },
{ 130326, 10, -4 },
{ 36396, 10, -4 },
{ 137412, 10, -4 },
{ 43482, 10, -4 },
{ 141871, 10, -4 },
{ 47941, 10, -4 },
{ 115998, 10, -4 },
{ 22069, 10, -4 },
{ 139235, 10, -4 },
{ 37217, 10, -4 },
{ 129334, 10, -4 },
{ 137995, 10, -4 },
{ 139366, 10, -4 },
{ 117579, 10, -4 },
{ 11895, 10, -3 },
{ 127611, 10, -4 },
{ 35405, 10, -4 },
{ 44065, 10, -4 },
{ 45437, 10, -4 },
{ 23649, 10, -4 },
{ 25021, 10, -4 },
{ 33681, 10, -4 },
{ 146585, 10, -4 },
{ 52655, 10, -4 },
{ 146709, 10, -4 },
{ 45202, 10, -4 },
{ 155619, 10, -4 },
{ 6169, 10, -3 },
{ 128501, 10, -4 },
{ 34572, 10, -4 },
{ 167842, 10, -4 },
{ 73912, 10, -4 },
{ 151459, 10, -4 },
{ 57529, 10, -4 },
{ 124341, 10, -4 },
{ 30411, 10, -4 },
{ 135819, 10, -4 },
{ 4189, 10, -3 }
},
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,
25,
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,
47,
46,
48,
49,
50,
51,
52,
53,
54,
53,
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 { 64, 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-carboxy-2-phenyl-acetyl)amino]-3
,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate"
},
{
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-carboxy-1-oxo-2-phenylethyl)amin
o]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate"
},
{
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-carboxy-2-p
henylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carb
oxylate"
},
{
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-carboxy-2-phenylacetyl)amino]-3,
3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate"
},
{
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-7-oxidanylidene-6-[(3-oxi
danyl-3-oxidanylidene-2-phenyl-propanoyl)amino]-4-thia-1-azabicyclo[3.2.0]hept
ane-2-carboxylate"
},
{
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-carboxy-2-phenyl-acetyl)amino]-7
-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate"
},
{
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
.CC1(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
}
}
}