PC-Compounds ::= {
{
id {
id cid 59055739
},
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
},
element {
s,
s,
s,
na,
na,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
n,
n,
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
},
charge {
{
aid 4,
value 1
},
{
aid 5,
value 1
},
{
aid 7,
value -1
},
{
aid 11,
value -1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
6,
7,
8,
9,
10,
10,
11,
12,
13,
13,
13,
14,
14,
14,
15,
16,
16,
16,
17,
17,
18,
18,
19,
20,
20,
20,
21,
21,
22,
22,
24,
24,
25,
25,
26,
26,
27,
27,
29,
30,
32,
33,
34,
34,
34,
36,
38,
38,
38
},
aid2 {
21,
26,
27,
31,
33,
35,
7,
11,
23,
28,
28,
29,
15,
38,
37,
36,
21,
23,
24,
22,
29,
43,
30,
19,
31,
34,
31,
36,
32,
35,
37,
35,
53,
54,
22,
39,
23,
40,
25,
28,
26,
27,
41,
42,
44,
45,
30,
32,
33,
46,
47,
48,
49,
37,
50,
51,
52
},
order {
single,
single,
single,
single,
single,
single,
ionic,
ionic,
double,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 21,
above 1,
top 13,
bottom 22,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 14,
top 21,
bottom 23,
below 40,
parity clockwise,
type tetrahedral
},
planar {
left 15,
ltop -1,
lbottom 10,
right 30,
rtop 32,
rbottom 29,
parity opposite,
type planar
}
},
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
},
conformers {
{
x {
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 157624, 10, -4 },
{ 80622, 10, -4 },
{ 2, 10, 0 },
{ 115082, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 127354, 10, -4 },
{ 11953, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 97942, 10, -4 },
{ 115082, 10, -4 },
{ 129195, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 14507, 10, -3 },
{ 3732, 10, -3 },
{ 161364, 10, -4 },
{ 97942, 10, -4 },
{ 108025, 10, -4 },
{ 108025, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 124746, 10, -4 },
{ 131803, 10, -4 },
{ 54641, 10, -4 },
{ 141467, 10, -4 },
{ 149226, 10, -4 },
{ 45981, 10, -4 },
{ 155055, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 116922, 10, -4 },
{ 100125, 10, -4 },
{ 105635, 10, -4 },
{ 74516, 10, -4 },
{ 78501, 10, -4 },
{ 113465, 10, -4 },
{ 75947, 10, -4 },
{ 67976, 10, -4 },
{ 148889, 10, -4 },
{ 39781, 10, -4 },
{ 45981, 10, -4 },
{ 52181, 10, -4 },
{ 110937, 10, -4 },
{ 115305, 10, -4 },
{ 122907, 10, -4 },
{ 167486, 10, -4 },
{ 159154, 10, -4 }
},
y {
{ -824, 10, -3 },
{ 676, 10, -3 },
{ -13196, 10, -4 },
{ 3676, 10, -3 },
{ 2176, 10, -3 },
{ 13887, 10, -4 },
{ 2676, 10, -3 },
{ 2676, 10, -3 },
{ 1855, 10, -4 },
{ -27106, 10, -4 },
{ 2676, 10, -3 },
{ 3676, 10, -3 },
{ 676, 10, -3 },
{ -10367, 10, -4 },
{ -24538, 10, -4 },
{ 676, 10, -3 },
{ 2176, 10, -3 },
{ -2987, 10, -4 },
{ 1176, 10, -3 },
{ 4227, 10, -4 },
{ -324, 10, -3 },
{ -3281, 10, -4 },
{ 6802, 10, -4 },
{ 1176, 10, -3 },
{ 676, 10, -3 },
{ -324, 10, -3 },
{ 1176, 10, -3 },
{ 2176, 10, -3 },
{ -7798, 10, -4 },
{ -14884, 10, -4 },
{ 1176, 10, -3 },
{ -12316, 10, -4 },
{ -18625, 10, -4 },
{ -324, 10, -3 },
{ -3531, 10, -4 },
{ 2676, 10, -3 },
{ 2176, 10, -3 },
{ -3676, 10, -3 },
{ -11455, 10, -4 },
{ -9002, 10, -4 },
{ -2163, 10, -4 },
{ -9066, 10, -4 },
{ -16352, 10, -4 },
{ 1651, 10, -3 },
{ 1651, 10, -3 },
{ -24816, 10, -4 },
{ -324, 10, -3 },
{ -944, 10, -3 },
{ -324, 10, -3 },
{ -35143, 10, -4 },
{ -42746, 10, -4 },
{ -38377, 10, -4 },
{ 3245, 10, -4 },
{ 1002, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic
},
aid1 {
3,
3,
16,
16,
17,
17,
18,
18,
19,
21,
22,
32,
36
},
aid2 {
33,
35,
19,
31,
31,
36,
32,
35,
37,
39,
14,
33,
37
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 114, 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 2
},
{
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 '00000371E07BF8306000000000000000000000005801600000002040
00000000100000018000001E041C0000000C28C5D606A39913D81008AC0305F27C0210F0A9610A
39010895F8205882649820C421141000001E02B001200000000000000000000000000000000000
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;(6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-methox
yimino-acetyl]amino]-3-[(2-methyl-6-oxido-5-oxo-1,2,4-triazin-3-yl)sulfanylmet
hyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-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;(6R,7R)-7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-methox
yimino-1-oxoethyl]amino]-3-[[(2-methyl-6-oxido-5-oxo-1,2,4-triazin-3-yl)thio]m
ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-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;(6R,7R)-7-[[(2Z)-2-(2-amino-
1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-6-oxido-5-oxo-1,2,4
-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-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;(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-m
ethoxyiminoacetyl]amino]-3-[(2-methyl-6-oxido-5-oxo-1,2,4-triazin-3-yl)sulfany
lmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-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;(6R,7R)-7-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-
methoxyimino-ethanoyl]amino]-3-[(2-methyl-6-oxidanidyl-5-oxidanylidene-1,2,4-t
riazin-3-yl)sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-en
e-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;(6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-methyl
oximino-acetyl]amino]-8-keto-3-[[(5-keto-2-methyl-6-oxido-1,2,4-triazin-3-yl)t
hio]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-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/C18H18N8O7S3.2Na/c1-25-18(22-12(28)13(29)23-25)36
-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7;
;/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32);;/q;2*+1/p-2/b24-
8-;;/t9-,15-;;/m1../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FDRNWTJTHBSPMW-BBJOQENWSA-L"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "598.00994696"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H16N8Na2O7S3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "598.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1C(=NC(=O)C(=N1)[O-])SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=C
SC(=N4)N)SC2)C(=O)[O-].[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 "CN1C(=NC(=O)C(=N1)[O-])SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/
C(=N\OC)/C4=CSC(=N4)N)SC2)C(=O)[O-].[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 { 297, 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 "598.00994696"
}
},
count {
heavy-atom 38,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}