PC-Compounds ::= {
{
id {
id cid 70508361
},
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
},
element {
s,
na,
o,
o,
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
},
charge {
{
aid 2,
value 1
},
{
aid 10,
value -1
}
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
5,
6,
7,
7,
8,
9,
9,
10,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
19,
19,
19,
20,
20,
20,
22,
23,
23,
23,
24,
24,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
31,
31,
32,
33,
33,
34,
34,
35,
35,
36
},
aid2 {
14,
15,
10,
18,
21,
49,
21,
22,
25,
52,
25,
32,
60,
37,
37,
14,
16,
18,
17,
22,
47,
17,
38,
16,
19,
20,
21,
39,
18,
40,
41,
42,
43,
44,
45,
46,
23,
24,
25,
48,
26,
27,
28,
50,
29,
51,
30,
53,
30,
54,
55,
32,
33,
37,
34,
35,
56,
36,
57,
36,
58,
59
},
order {
single,
single,
ionic,
double,
single,
single,
double,
double,
single,
single,
double,
single,
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 1,
top 12,
bottom 17,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 12,
top 21,
bottom 15,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 13,
top 14,
bottom 18,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 22,
top 24,
bottom 25,
below 48,
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
},
conformers {
{
x {
{ 78357, 10, -4 },
{ 61661, 10, -4 },
{ 51707, 10, -4 },
{ 74756, 10, -4 },
{ 91228, 10, -4 },
{ 39434, 10, -4 },
{ 30537, 10, -4 },
{ 47258, 10, -4 },
{ 3568, 10, -3 },
{ 61661, 10, -4 },
{ 4434, 10, -3 },
{ 68846, 10, -4 },
{ 51707, 10, -4 },
{ 68846, 10, -4 },
{ 84235, 10, -4 },
{ 78357, 10, -4 },
{ 58763, 10, -4 },
{ 58763, 10, -4 },
{ 92325, 10, -4 },
{ 92325, 10, -4 },
{ 81447, 10, -4 },
{ 42042, 10, -4 },
{ 34986, 10, -4 },
{ 25321, 10, -4 },
{ 37594, 10, -4 },
{ 22713, 10, -4 },
{ 18265, 10, -4 },
{ 13048, 10, -4 },
{ 86, 10, -2 },
{ 5992, 10, -4 },
{ 53, 10, -1 },
{ 4434, 10, -3 },
{ 61661, 10, -4 },
{ 4434, 10, -3 },
{ 61661, 10, -4 },
{ 53, 10, -1 },
{ 53, 10, -1 },
{ 67534, 10, -4 },
{ 73973, 10, -4 },
{ 53033, 10, -4 },
{ 95969, 10, -4 },
{ 97341, 10, -4 },
{ 8868, 10, -3 },
{ 8868, 10, -3 },
{ 97341, 10, -4 },
{ 95969, 10, -4 },
{ 53324, 10, -4 },
{ 30611, 10, -4 },
{ 76671, 10, -4 },
{ 27088, 10, -4 },
{ 19882, 10, -4 },
{ 32154, 10, -4 },
{ 11432, 10, -4 },
{ 4225, 10, -4 },
{ 0, 10, 0 },
{ 6703, 10, -3 },
{ 38971, 10, -4 },
{ 6703, 10, -3 },
{ 53, 10, -1 },
{ 30311, 10, -4 }
},
y {
{ 39019, 10, -4 },
{ 141511, 10, -4 },
{ 18802, 10, -4 },
{ 5897, 10, -4 },
{ 11249, 10, -4 },
{ 30833, 10, -4 },
{ 64312, 10, -4 },
{ 59795, 10, -4 },
{ 116511, 10, -4 },
{ 131511, 10, -4 },
{ 131511, 10, -4 },
{ 25929, 10, -4 },
{ 43056, 10, -4 },
{ 35929, 10, -4 },
{ 30929, 10, -4 },
{ 22839, 10, -4 },
{ 3597, 10, -3 },
{ 25887, 10, -4 },
{ 36807, 10, -4 },
{ 25051, 10, -4 },
{ 13328, 10, -4 },
{ 40487, 10, -4 },
{ 47573, 10, -4 },
{ 45005, 10, -4 },
{ 57227, 10, -4 },
{ 35351, 10, -4 },
{ 5209, 10, -3 },
{ 32782, 10, -4 },
{ 49522, 10, -4 },
{ 39868, 10, -4 },
{ 116511, 10, -4 },
{ 111511, 10, -4 },
{ 111511, 10, -4 },
{ 101511, 10, -4 },
{ 101511, 10, -4 },
{ 96511, 10, -4 },
{ 126511, 10, -4 },
{ 44327, 10, -4 },
{ 18454, 10, -4 },
{ 33603, 10, -4 },
{ 31791, 10, -4 },
{ 40451, 10, -4 },
{ 41822, 10, -4 },
{ 20035, 10, -4 },
{ 21407, 10, -4 },
{ 30067, 10, -4 },
{ 49041, 10, -4 },
{ 51966, 10, -4 },
{ 0, 10, 0 },
{ 30958, 10, -4 },
{ 58076, 10, -4 },
{ 70298, 10, -4 },
{ 26797, 10, -4 },
{ 53915, 10, -4 },
{ 38276, 10, -4 },
{ 114611, 10, -4 },
{ 98411, 10, -4 },
{ 98411, 10, -4 },
{ 90311, 10, -4 },
{ 113411, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
16,
17,
23,
24,
24,
26,
27,
28,
29,
31,
31,
32,
33,
34,
35
},
aid2 {
38,
21,
13,
25,
26,
27,
28,
29,
30,
30,
32,
33,
34,
35,
36,
36
}
}
}
}
}
},
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 { 783, 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 10
},
{
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 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 '00000371E07B3C204000000000000000000000005801600000003060
00000580000000014000001E04100800000D2CC5D804B20E83C00208880221D218000200006420
100888818E08C80A673EAA953394714027F611B8998798C8E08E80000000000800000000000000
100000000000000000'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 "sodium;(2S,5R,6R)-6-[(2-carboxy-2-phenyl-acetyl)amino]-3,3
-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic
acid;2-hydroxybenzoate"
},
{
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 "sodium;(2S,5R,6R)-6-[(2-carboxy-1-oxo-2-phenylethyl)amino]
-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic
acid;2-hydroxybenzoate"
},
{
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 "sodium;(2S,5R,6R)-6-[(2-carboxy-2-phe
nylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbox
ylic acid;2-hydroxybenzoate"
},
{
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 "sodium;(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;2-hydroxybenzoate"
},
{
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 "sodium;(2S,5R,6R)-3,3-dimethyl-7-oxidanylidene-6-[(3-oxida
nyl-3-oxidanylidene-2-phenyl-propanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan
e-2-carboxylic acid;2-oxidanylbenzoate"
},
{
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 "sodium;(2S,5R,6R)-6-[(2-carboxy-2-phenyl-acetyl)amino]-7-k
eto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;salicylate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C17H18N2O6S.C7H6O3.Na/c1-17(2)11(16(24)25)19-13(2
1)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8;8-6-4-2-1-3-5(6)7(9)10;/h3-
7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25);1-4,8H,(H,9,10);/q;;+1/p-1/t9?,10
-,11+,14-;;/m1../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RQXNRMWXLNLTMI-YCAHSCEMSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "538.10219577"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H23N2NaO9S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "538.5"
},
{
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=CC=C3)C(=O)O)C(=O)O)C.C1
=CC=C(C(=C1)C(=O)[O-])O.[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.C1=CC=C(C(=C1)C(=O)[O-])O.[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 { 21, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "538.10219577"
}
},
count {
heavy-atom 37,
atom-chiral 4,
atom-chiral-def 3,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}