PC-Compounds ::= {
{
id {
id cid 57320835
},
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
},
element {
s,
s,
s,
o,
o,
o,
o,
o,
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
6,
7,
8,
8,
9,
10,
10,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
22,
24,
24,
25,
25,
26,
26,
27,
27,
29,
30,
32,
34,
35,
36,
36,
38,
40,
40,
40
},
aid2 {
21,
26,
27,
31,
34,
37,
23,
28,
48,
28,
29,
16,
40,
35,
39,
57,
39,
21,
23,
24,
22,
29,
45,
15,
31,
49,
33,
35,
30,
31,
33,
32,
37,
33,
38,
37,
55,
56,
22,
41,
23,
42,
25,
28,
26,
27,
43,
44,
46,
47,
30,
32,
34,
50,
36,
38,
39,
51,
52,
53,
54
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 21,
above 1,
top 12,
bottom 22,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 13,
top 21,
bottom 23,
below 42,
parity clockwise,
type tetrahedral
},
planar {
left 16,
ltop -1,
lbottom 8,
right 30,
rtop 29,
rbottom 32,
parity any,
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
},
conformers {
{
x {
{ 115309, 10, -4 },
{ 85309, 10, -4 },
{ 176972, 10, -4 },
{ 126588, 10, -4 },
{ 105309, 10, -4 },
{ 90309, 10, -4 },
{ 143233, 10, -4 },
{ 167677, 10, -4 },
{ 5135, 10, -3 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 115309, 10, -4 },
{ 138715, 10, -4 },
{ 69473, 10, -4 },
{ 6001, 10, -3 },
{ 158023, 10, -4 },
{ 69473, 10, -4 },
{ 160996, 10, -4 },
{ 5135, 10, -3 },
{ 1715, 10, -2 },
{ 120309, 10, -4 },
{ 129061, 10, -4 },
{ 12402, 10, -3 },
{ 105309, 10, -4 },
{ 100309, 10, -4 },
{ 105309, 10, -4 },
{ 90309, 10, -4 },
{ 100309, 10, -4 },
{ 145801, 10, -4 },
{ 155455, 10, -4 },
{ 75309, 10, -4 },
{ 16254, 10, -3 },
{ 6001, 10, -3 },
{ 172414, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 169916, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 170245, 10, -4 },
{ 126307, 10, -4 },
{ 132841, 10, -4 },
{ 106385, 10, -4 },
{ 99483, 10, -4 },
{ 140308, 10, -4 },
{ 84483, 10, -4 },
{ 91385, 10, -4 },
{ 102209, 10, -4 },
{ 71399, 10, -4 },
{ 175217, 10, -4 },
{ 3732, 10, -3 },
{ 176237, 10, -4 },
{ 171838, 10, -4 },
{ 164253, 10, -4 },
{ 177293, 10, -4 },
{ 16669, 10, -3 },
{ 2, 10, 0 }
},
y {
{ 15375, 10, -4 },
{ 15375, 10, -4 },
{ -14504, 10, -4 },
{ -16688, 10, -4 },
{ -19266, 10, -4 },
{ -10606, 10, -4 },
{ -12404, 10, -4 },
{ 12141, 10, -4 },
{ 35375, 10, -4 },
{ 20375, 10, -4 },
{ 35375, 10, -4 },
{ -1946, 10, -4 },
{ 4317, 10, -4 },
{ 23422, 10, -4 },
{ 20375, 10, -4 },
{ 9533, 10, -4 },
{ 7328, 10, -4 },
{ -17068, 10, -4 },
{ 5375, 10, -4 },
{ -31463, 10, -4 },
{ 6715, 10, -4 },
{ 1709, 10, -4 },
{ -7023, 10, -4 },
{ -1946, 10, -4 },
{ 6715, 10, -4 },
{ 15375, 10, -4 },
{ 6715, 10, -4 },
{ -10606, 10, -4 },
{ -2739, 10, -4 },
{ -131, 10, -4 },
{ 15375, 10, -4 },
{ -7188, 10, -4 },
{ 10375, 10, -4 },
{ -5603, 10, -4 },
{ 25375, 10, -4 },
{ 20375, 10, -4 },
{ -2159, 10, -3 },
{ 10375, 10, -4 },
{ 25375, 10, -4 },
{ 21806, 10, -4 },
{ 12737, 10, -4 },
{ -3206, 10, -4 },
{ 21481, 10, -4 },
{ 17495, 10, -4 },
{ 10309, 10, -4 },
{ 4594, 10, -4 },
{ 609, 10, -4 },
{ -24636, 10, -4 },
{ 29315, 10, -4 },
{ -73, 10, -4 },
{ 7275, 10, -4 },
{ 20213, 10, -4 },
{ 27798, 10, -4 },
{ 23398, 10, -4 },
{ -33673, 10, -4 },
{ -35375, 10, -4 },
{ 23475, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
crossed,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
19,
21,
22,
32,
35,
36
},
aid2 {
34,
37,
15,
31,
33,
35,
30,
31,
33,
32,
37,
33,
38,
41,
13,
34,
36,
38
}
}
}
}
}
},
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 { 136, 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 15
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 5
},
{
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 9
},
{
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 '00000371E07BFC006000000000000000000000005801620000002040
00000000100040018000001E041C0800000C28C5D606A39913FA1208AC0305F67C0080F0A9610A
39172895B8205882649C28CC21145000023702B011E00000000000000000000000000000000000
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 "(6R,7R)-7-[[2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]
amino]-3-[(6-carboxy-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmet
hyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid"
},
{
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 "(6R,7R)-7-[[2-(2-amino-4-thiazolyl)-2-methoxyimino-1-oxoet
hyl]amino]-3-[[(6-carboxy-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thio]m
ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid"
},
{
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 "(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-m
ethoxyiminoacetyl]amino]-3-[(6-carboxy-7-oxo-1H-[1,2,4]triazolo[1,5-a]p
yrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carb
oxylic acid"
},
{
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 "(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoace
tyl]amino]-3-[(6-carboxy-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfany
lmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid"
},
{
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 "(6R,7R)-7-[[2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-e
thanoyl]amino]-3-[(6-carboxy-7-oxidanylidene-1H-[1,2,4]triazolo[1,5-a]pyrimidi
n-2-yl)sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-c
arboxylic acid"
},
{
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 "(6R,7R)-7-[[2-(2-aminothiazol-4-yl)-2-methyloximino-acetyl
]amino]-3-[[(6-carboxy-7-keto-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thio]met
hyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H17N9O8S3/c1-37-27-9(8-5-39-18(21)23-8)12(30)2
4-10-14(32)28-11(17(35)36)6(3-38-15(10)28)4-40-20-25-19-22-2-7(16(33)34)13(31)
29(19)26-20/h2,5,10,15H,3-4H2,1H3,(H2,21,23)(H,24,30)(H,33,34)(H,35,36)(H,22,2
5,26)/t10-,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 "QCJYNPSUXCOTFJ-MEBBXXQBSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -11, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "607.03622206"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H17N9O8S3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "607.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC4=NC5=NC=C
(C(=O)N5N4)C(=O)O)C(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CON=C(C1=CSC(=N1)N)C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CSC4
=NC5=NC=C(C(=O)N5N4)C(=O)O)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 "2021.05.07"
},
value fval { 32, 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 "607.03622206"
}
},
count {
heavy-atom 40,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 0,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}