PC-Compounds ::= {
{
id {
id cid 6536774
},
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
},
element {
s,
s,
f,
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,
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 11,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
6,
7,
8,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
15,
15,
16,
17,
17,
17,
18,
18,
19,
19,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
30,
30,
30,
32,
34,
37,
37
},
aid2 {
18,
24,
16,
36,
37,
20,
31,
31,
32,
33,
14,
37,
18,
20,
21,
23,
25,
26,
27,
19,
32,
48,
33,
57,
58,
34,
35,
36,
35,
36,
61,
62,
19,
38,
20,
39,
22,
31,
24,
28,
29,
40,
41,
42,
43,
30,
44,
45,
33,
46,
47,
49,
50,
51,
29,
52,
53,
54,
55,
56,
34,
35,
59,
60
},
order {
single,
single,
single,
single,
single,
double,
single,
double,
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,
double,
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
}
},
stereo {
tetrahedral {
center 11,
above 23,
top 25,
bottom 26,
below 27,
parity any,
type tetrahedral
},
tetrahedral {
center 18,
above 1,
top 10,
bottom 19,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 12,
top 18,
bottom 20,
below 39,
parity clockwise,
type tetrahedral
},
planar {
left 14,
ltop -1,
lbottom 9,
right 34,
rtop 35,
rbottom 32,
parity opposite,
type planar
},
planar {
left 28,
ltop 22,
lbottom 52,
right 29,
rtop 53,
rbottom 23,
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
},
conformers {
{
x {
{ 94651, 10, -4 },
{ 162993, 10, -4 },
{ 129348, 10, -4 },
{ 120451, 10, -4 },
{ 103312, 10, -4 },
{ 85991, 10, -4 },
{ 132724, 10, -4 },
{ 3403, 10, -3 },
{ 124899, 10, -4 },
{ 103312, 10, -4 },
{ 5135, 10, -3 },
{ 120451, 10, -4 },
{ 25369, 10, -4 },
{ 134564, 10, -4 },
{ 150439, 10, -4 },
{ 154595, 10, -4 },
{ 166734, 10, -4 },
{ 103312, 10, -4 },
{ 113394, 10, -4 },
{ 113394, 10, -4 },
{ 94651, 10, -4 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 85991, 10, -4 },
{ 4635, 10, -3 },
{ 4269, 10, -3 },
{ 5635, 10, -3 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 94651, 10, -4 },
{ 130116, 10, -4 },
{ 3403, 10, -3 },
{ 137172, 10, -4 },
{ 146837, 10, -4 },
{ 160425, 10, -4 },
{ 122291, 10, -4 },
{ 105495, 10, -4 },
{ 111004, 10, -4 },
{ 63996, 10, -4 },
{ 56025, 10, -4 },
{ 79885, 10, -4 },
{ 83871, 10, -4 },
{ 41601, 10, -4 },
{ 41601, 10, -4 },
{ 38705, 10, -4 },
{ 46675, 10, -4 },
{ 118834, 10, -4 },
{ 50981, 10, -4 },
{ 5945, 10, -3 },
{ 6172, 10, -3 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 5672, 10, -3 },
{ 5445, 10, -3 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 25369, 10, -4 },
{ 116678, 10, -4 },
{ 118725, 10, -4 },
{ 172855, 10, -4 },
{ 164524, 10, -4 }
},
y {
{ 303, 10, -4 },
{ -4653, 10, -4 },
{ -35303, 10, -4 },
{ 2243, 10, -3 },
{ 35303, 10, -4 },
{ 35303, 10, -4 },
{ 10398, 10, -4 },
{ 25303, 10, -4 },
{ -18564, 10, -4 },
{ 15303, 10, -4 },
{ 15303, 10, -4 },
{ -1824, 10, -4 },
{ 10303, 10, -4 },
{ -15995, 10, -4 },
{ 5555, 10, -4 },
{ -10082, 10, -4 },
{ 1277, 10, -3 },
{ 5303, 10, -4 },
{ 5262, 10, -4 },
{ 15345, 10, -4 },
{ 20303, 10, -4 },
{ 15303, 10, -4 },
{ 20303, 10, -4 },
{ 5303, 10, -4 },
{ 23963, 10, -4 },
{ 10303, 10, -4 },
{ 6643, 10, -4 },
{ 20303, 10, -4 },
{ 15303, 10, -4 },
{ 32624, 10, -4 },
{ 30303, 10, -4 },
{ 744, 10, -4 },
{ 15303, 10, -4 },
{ -6341, 10, -4 },
{ -3773, 10, -4 },
{ 5012, 10, -4 },
{ -28217, 10, -4 },
{ -2912, 10, -4 },
{ -459, 10, -4 },
{ 25053, 10, -4 },
{ 25053, 10, -4 },
{ 638, 10, -3 },
{ -523, 10, -4 },
{ 27949, 10, -4 },
{ 19978, 10, -4 },
{ 5554, 10, -4 },
{ 5554, 10, -4 },
{ -7809, 10, -4 },
{ 3543, 10, -4 },
{ 1273, 10, -4 },
{ 9743, 10, -4 },
{ 26503, 10, -4 },
{ 9103, 10, -4 },
{ 29524, 10, -4 },
{ 37993, 10, -4 },
{ 35724, 10, -4 },
{ 13403, 10, -4 },
{ 4103, 10, -4 },
{ -25586, 10, -4 },
{ -33289, 10, -4 },
{ 11788, 10, -4 },
{ 18563, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up
},
aid1 {
2,
2,
11,
15,
15,
16,
18,
19
},
aid2 {
16,
36,
27,
35,
36,
35,
38,
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 { 104, 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 13
},
{
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 11
},
{
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 '00000371E07BF9006000000000000000000000005801600000002000
00000000100000018000001F04144000000C28C5C306831807D81008AC0327F27C0080D0096000
B9090881A800488A4C08204120141000001602B881020000000000000000000000000000000000
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)-3-[(E)-3-[(2-amino-2-oxo-ethyl)-ethyl-methyl-ammon
io]prop-1-enyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimi
no)acetyl]amino]-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 "2021.10.14"
},
value sval "(6R,7R)-3-[(E)-3-[(2-amino-2-oxoethyl)-ethyl-methylammonio
]prop-1-enyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino
)-1-oxoethyl]amino]-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)-3-[(E)-3-[(2-amino-2-oxoethyl
)-ethyl-methylazaniumyl]prop-1-enyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiaz
ol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]o
ct-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)-3-[(E)-3-[(2-amino-2-oxoethyl)-ethyl-methylazanium
yl]prop-1-enyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimi
no)acetyl]amino]-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-[(E)-3-[(2-azanyl-2-oxidanylidene-ethyl)-ethyl-m
ethyl-azaniumyl]prop-1-enyl]-7-[[(2Z)-2-(5-azanyl-1,2,4-thiadiazol-3-yl)-2-(fl
uoranylmethoxyimino)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)-3-[(E)-3-[(2-amino-2-keto-ethyl)-ethyl-methyl-ammo
nio]prop-1-enyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethyloxi
mino)acetyl]amino]-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/C20H25FN8O6S2/c1-3-29(2,7-11(22)30)6-4-5-10-8-36-
18-13(17(32)28(18)14(10)19(33)34)24-16(31)12(26-35-9-21)15-25-20(23)37-27-15/h
4-5,13,18H,3,6-9H2,1-2H3,(H5-,22,23,24,25,27,30,31,33,34)/b5-4+,26-12-/t13-,18
-,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 "XAKKNLNAJBNLPC-MAYKBZFQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 8, 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 "556.13225106"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H25FN8O6S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "556.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC[N+](C)(CC=CC1=C(N2C(C(C2=O)NC(=O)C(=NOCF)C3=NSC(=N3)N)S
C1)C(=O)[O-])CC(=O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC[N+](C)(C/C=C/C1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OCF)
/C3=NSC(=N3)N)SC1)C(=O)[O-])CC(=O)N"
},
{
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 "556.13225106"
}
},
count {
heavy-atom 37,
atom-chiral 3,
atom-chiral-def 2,
atom-chiral-undef 1,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}