PC-Compounds ::= {
{
id {
id cid 9690121
},
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
},
element {
cl,
s,
s,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
7,
8,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
20,
20,
21,
21,
23,
23,
24,
24,
24,
27,
28,
29,
29,
30,
31,
32,
34
},
aid2 {
51,
20,
24,
25,
29,
29,
32,
31,
33,
22,
26,
42,
26,
27,
14,
44,
49,
50,
20,
22,
23,
21,
27,
37,
28,
30,
33,
18,
32,
33,
46,
47,
19,
48,
34,
21,
35,
22,
36,
25,
26,
25,
38,
39,
28,
30,
40,
41,
31,
43,
34,
45
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 20,
above 2,
top 12,
bottom 21,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 13,
top 20,
bottom 22,
below 36,
parity clockwise,
type tetrahedral
},
planar {
left 14,
ltop -1,
lbottom 10,
right 28,
rtop 30,
rbottom 27,
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
},
conformers {
{
x {
{ 63666, 10, -4 },
{ 59128, 10, -4 },
{ 41808, 10, -4 },
{ 24487, 10, -4 },
{ 12747, 10, -3 },
{ 84928, 10, -4 },
{ 50468, 10, -4 },
{ 67788, 10, -4 },
{ 972, 10, -2 },
{ 89376, 10, -4 },
{ 68666, 10, -4 },
{ 67788, 10, -4 },
{ 84928, 10, -4 },
{ 99041, 10, -4 },
{ 114916, 10, -4 },
{ 14782, 10, -4 },
{ 13121, 10, -3 },
{ 5, 10, -1 },
{ 0, 10, 0 },
{ 67788, 10, -4 },
{ 77871, 10, -4 },
{ 77871, 10, -4 },
{ 59128, 10, -4 },
{ 50468, 10, -4 },
{ 50468, 10, -4 },
{ 59128, 10, -4 },
{ 94592, 10, -4 },
{ 101649, 10, -4 },
{ 33147, 10, -4 },
{ 111313, 10, -4 },
{ 119072, 10, -4 },
{ 15827, 10, -4 },
{ 124901, 10, -4 },
{ 6691, 10, -4 },
{ 69971, 10, -4 },
{ 75481, 10, -4 },
{ 83311, 10, -4 },
{ 44362, 10, -4 },
{ 48347, 10, -4 },
{ 29162, 10, -4 },
{ 37132, 10, -4 },
{ 50468, 10, -4 },
{ 118735, 10, -4 },
{ 87759, 10, -4 },
{ 5402, 10, -4 },
{ 137332, 10, -4 },
{ 129, 10, -1 },
{ 2478, 10, -4 },
{ 74035, 10, -4 },
{ 63297, 10, -4 },
{ 73666, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 4987, 10, -3 },
{ 6987, 10, -3 },
{ 6987, 10, -3 },
{ 44914, 10, -4 },
{ 71997, 10, -4 },
{ 8487, 10, -3 },
{ 8487, 10, -3 },
{ 59965, 10, -4 },
{ 31003, 10, -4 },
{ 111084, 10, -4 },
{ 6487, 10, -3 },
{ 47743, 10, -4 },
{ 33572, 10, -4 },
{ 55122, 10, -4 },
{ 54924, 10, -4 },
{ 62337, 10, -4 },
{ 52845, 10, -4 },
{ 61506, 10, -4 },
{ 5487, 10, -3 },
{ 54828, 10, -4 },
{ 64911, 10, -4 },
{ 6987, 10, -3 },
{ 5487, 10, -3 },
{ 6487, 10, -3 },
{ 7987, 10, -3 },
{ 50311, 10, -4 },
{ 43225, 10, -4 },
{ 6487, 10, -3 },
{ 45794, 10, -4 },
{ 39485, 10, -4 },
{ 6487, 10, -3 },
{ 54578, 10, -4 },
{ 68937, 10, -4 },
{ 46655, 10, -4 },
{ 49108, 10, -4 },
{ 41757, 10, -4 },
{ 55946, 10, -4 },
{ 49044, 10, -4 },
{ 6012, 10, -3 },
{ 6012, 10, -3 },
{ 9107, 10, -3 },
{ 33294, 10, -4 },
{ 25018, 10, -4 },
{ 75002, 10, -4 },
{ 61354, 10, -4 },
{ 6813, 10, -3 },
{ 47181, 10, -4 },
{ 114184, 10, -4 },
{ 114184, 10, -4 },
{ 0, 10, 0 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic
},
aid1 {
5,
5,
15,
15,
16,
16,
18,
19,
20,
21,
30,
32
},
aid2 {
31,
33,
30,
33,
18,
32,
19,
34,
35,
13,
31,
34
}
}
}
}
}
},
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 { 86, 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 15
},
{
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 7
},
{
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 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 "2021.10.14"
},
value binary '00000371E073F800740000000000000000000000580162C000002000
0000000010000001E000001E041C0800000828C5D604AD9913DA1208AE0115F77C0000F5AD619A
3910289DB8305882649820C421141000001602B011200000000000000000000000000000000000
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-(2-aminothiazol-4-yl)-2-hydroxyimino-ac
etyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicycl
o[4.2.0]oct-2-ene-2-carboxylic acid;hydrate;hydrochloride"
},
{
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-(2-amino-4-thiazolyl)-2-hydroxyimino-1-
oxoethyl]amino]-8-oxo-3-[(2H-triazol-4-ylthio)methylthio]-5-thia-1-azabicyclo[
4.2.0]oct-2-ene-2-carboxylic acid;hydrate;hydrochloride"
},
{
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-(2-amino-1,3-thiaz
ol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylme
thylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic
acid;hydrate;hydrochloride"
},
{
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-(2-amino-1,3-thiazol-4-yl)-2-hydroxyimi
noacetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabi
cyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate;hydrochloride"
},
{
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)-7-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-hydroxyim
ino-ethanoyl]amino]-8-oxidanylidene-3-(2H-1,2,3-triazol-4-ylsulfanylmethylsulf
anyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic
acid;hydrate;hydrochloride"
},
{
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-(2-aminothiazol-4-yl)-2-hydroximino-ace
tyl]amino]-8-keto-3-[(2H-triazol-4-ylthio)methylthio]-5-thia-1-azabicyclo[4.2.
0]oct-2-ene-2-carboxylic acid;hydrate;hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C15H14N8O5S4.ClH.H2O/c16-15-18-5(2-30-15)8(21-28)
11(24)19-9-12(25)23-10(14(26)27)6(3-29-13(9)23)31-4-32-7-1-17-22-20-7;;/h1-2,9
,13,28H,3-4H2,(H2,16,18)(H,19,24)(H,26,27)(H,17,20,22);1H;1H2/b21-8-;;/t9-,13-
;;/m1../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LBWIJMWZWJRRMO-AWXOXGPMSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "567.9842427"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C15H17ClN8O6S4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "569.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C(=C(N2C(S1)C(C2=O)NC(=O)C(=NO)C3=CSC(=N3)N)C(=O)O)SCSC4
=NNN=C4.O.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)/C(=N\O)/C3=CSC(=N3)N)
C(=O)O)SCSC4=NNN=C4.O.Cl"
},
{
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 { 305, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "567.9842427"
}
},
count {
heavy-atom 34,
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 84
}
}
}