PC-Compounds ::= {
{
id {
id cid 6537446
},
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
},
element {
s,
s,
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,
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
},
charge {
{
aid 5,
value -1
},
{
aid 9,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
6,
7,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
14,
14,
15,
16,
16,
16,
17,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
24,
26,
26,
27,
27,
28,
29,
29,
30,
30,
33,
34,
37,
37,
37
},
aid2 {
27,
29,
15,
36,
25,
31,
32,
32,
33,
13,
37,
18,
19,
20,
24,
28,
29,
31,
25,
55,
56,
30,
33,
58,
34,
35,
36,
35,
36,
62,
63,
21,
22,
23,
25,
21,
38,
39,
22,
40,
41,
23,
42,
43,
44,
45,
46,
47,
48,
49,
26,
50,
51,
27,
28,
52,
53,
32,
30,
54,
31,
57,
34,
35,
59,
60,
61
},
order {
single,
single,
single,
single,
double,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 29,
above 1,
top 10,
bottom 30,
below 54,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 12,
top 29,
bottom 31,
below 57,
parity clockwise,
type tetrahedral
},
planar {
left 13,
ltop -1,
lbottom 8,
right 34,
rtop 35,
rbottom 33,
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,
55,
56,
57,
58,
59,
60,
61,
62,
63
},
conformers {
{
x {
{ 71962, 10, -4 },
{ 140303, 10, -4 },
{ 2, 10, 0 },
{ 97761, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 110034, 10, -4 },
{ 10221, 10, -3 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 2866, 10, -3 },
{ 97761, 10, -4 },
{ 111874, 10, -4 },
{ 12775, 10, -3 },
{ 131905, 10, -4 },
{ 144044, 10, -4 },
{ 3732, 10, -3 },
{ 52897, 10, -4 },
{ 27654, 10, -4 },
{ 52275, 10, -4 },
{ 43237, 10, -4 },
{ 23428, 10, -4 },
{ 43615, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 90705, 10, -4 },
{ 90705, 10, -4 },
{ 71962, 10, -4 },
{ 107426, 10, -4 },
{ 114482, 10, -4 },
{ 124147, 10, -4 },
{ 137735, 10, -4 },
{ 99602, 10, -4 },
{ 58527, 10, -4 },
{ 55005, 10, -4 },
{ 30443, 10, -4 },
{ 22075, 10, -4 },
{ 55218, 10, -4 },
{ 57815, 10, -4 },
{ 44901, 10, -4 },
{ 37281, 10, -4 },
{ 17759, 10, -4 },
{ 21027, 10, -4 },
{ 38074, 10, -4 },
{ 46558, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 57196, 10, -4 },
{ 61181, 10, -4 },
{ 82805, 10, -4 },
{ 23291, 10, -4 },
{ 3403, 10, -3 },
{ 96435, 10, -4 },
{ 96144, 10, -4 },
{ 93616, 10, -4 },
{ 97985, 10, -4 },
{ 105587, 10, -4 },
{ 150166, 10, -4 },
{ 141834, 10, -4 }
},
y {
{ -324, 10, -3 },
{ -8196, 10, -4 },
{ 676, 10, -3 },
{ 18887, 10, -4 },
{ 3176, 10, -3 },
{ 3176, 10, -3 },
{ 6855, 10, -4 },
{ -22106, 10, -4 },
{ 1176, 10, -3 },
{ 1176, 10, -3 },
{ -824, 10, -3 },
{ -5367, 10, -4 },
{ -19538, 10, -4 },
{ 2013, 10, -4 },
{ -13625, 10, -4 },
{ 9227, 10, -4 },
{ 676, 10, -3 },
{ 23917, 10, -4 },
{ 21344, 10, -4 },
{ -173, 10, -3 },
{ 26505, 10, -4 },
{ 1228, 10, -3 },
{ -673, 10, -3 },
{ 1676, 10, -3 },
{ 176, 10, -3 },
{ 1176, 10, -3 },
{ 176, 10, -3 },
{ 1676, 10, -3 },
{ 176, 10, -3 },
{ 1719, 10, -4 },
{ 11802, 10, -4 },
{ 2676, 10, -3 },
{ -2798, 10, -4 },
{ -9884, 10, -4 },
{ -7316, 10, -4 },
{ 1469, 10, -4 },
{ -3176, 10, -3 },
{ 21321, 10, -4 },
{ 29748, 10, -4 },
{ 26881, 10, -4 },
{ 24049, 10, -4 },
{ -7187, 10, -4 },
{ 1054, 10, -4 },
{ 32478, 10, -4 },
{ 28227, 10, -4 },
{ 14791, 10, -4 },
{ 6564, 10, -4 },
{ -9513, 10, -4 },
{ -12187, 10, -4 },
{ 2151, 10, -3 },
{ 2151, 10, -3 },
{ 2837, 10, -4 },
{ -4066, 10, -4 },
{ -6455, 10, -4 },
{ -1134, 10, -3 },
{ -1134, 10, -3 },
{ 4086, 10, -4 },
{ -11352, 10, -4 },
{ -30143, 10, -4 },
{ -37746, 10, -4 },
{ -33377, 10, -4 },
{ 8245, 10, -4 },
{ 1502, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up
},
aid1 {
2,
2,
14,
14,
15,
29,
30
},
aid2 {
15,
36,
35,
36,
35,
54,
12
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 107, 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 "2021.10.14"
},
value ival 12
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 7
},
{
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 "2021.10.14"
},
value binary '00000371E07BF8006000000000000000000000005801600000002C58
B1000000100000018000001E04144000000E28C5C306831807D81008AC0307F07C0080D0094000
B9010881A80040824C1A20C020141000001602B001001400000B00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-metho
xyimino-acetyl]amino]-3-[(4-carbamoylquinuclidin-1-ium-1-yl)methyl]-8-oxo-5-th
ia-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 "2021.10.14"
},
value sval "(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-metho
xyimino-1-oxoethyl]amino]-3-[(4-carbamoyl-1-azoniabicyclo[2.2.2]octan-1-yl)met
hyl]-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 "2021.10.14"
},
value sval "(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thi
adiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(4-carbamoyl-1-azoniabicyclo[2.2.
2]octan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-metho
xyiminoacetyl]amino]-3-[(4-carbamoyl-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-
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 "2021.10.14"
},
value sval "(6R,7R)-3-[(4-aminocarbonyl-1-azoniabicyclo[2.2.2]octan-1-
yl)methyl]-7-[[(2Z)-2-(5-azanyl-1,2,4-thiadiazol-3-yl)-2-methoxyimino-ethanoyl
]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methy
loximino-acetyl]amino]-3-[(4-carbamoylquinuclidin-1-ium-1-yl)methyl]-8-keto-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 "2021.10.14"
},
value sval "InChI=1S/C21H26N8O6S2/c1-35-26-11(14-25-20(23)37-27-14)15(
30)24-12-16(31)28-13(18(32)33)10(9-36-17(12)28)8-29-5-2-21(3-6-29,4-7-29)19(22
)34/h12,17H,2-9H2,1H3,(H5-,22,23,24,25,27,30,32,33,34)/b26-11-/t12-,17-,21?,29
?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JUVHVMCKLDZLGN-TVNFHGJBSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -14, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "550.14167293"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H26N8O6S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "550.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CON=C(C1=NSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]45CCC(CC
4)(CC5)C(=O)N)C(=O)[O-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CO/N=C(/C1=NSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C
[N+]45CCC(CC4)(CC5)C(=O)N)C(=O)[O-]"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 26, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "550.14167293"
}
},
count {
heavy-atom 37,
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 1,
tautomers -1
}
}
}