PC-Compounds ::= {
{
id {
id cid 58650821
},
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
},
element {
s,
s,
s,
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,
h
},
charge {
{
aid 5,
value -1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
6,
7,
8,
8,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
22,
22,
23,
23,
24,
24,
25,
25,
27,
28,
30,
31,
32,
32,
32,
33,
36,
36,
36
},
aid2 {
19,
24,
25,
29,
31,
35,
21,
26,
26,
27,
14,
36,
33,
34,
19,
21,
22,
20,
27,
41,
16,
29,
32,
28,
29,
33,
34,
45,
30,
35,
35,
52,
53,
20,
37,
21,
38,
23,
26,
24,
25,
39,
40,
42,
43,
28,
30,
31,
44,
46,
47,
48,
34,
49,
50,
51
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
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 19,
above 1,
top 11,
bottom 20,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 12,
top 19,
bottom 21,
below 38,
parity clockwise,
type tetrahedral
},
planar {
left 14,
ltop -1,
lbottom 8,
right 28,
rtop 27,
rbottom 30,
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
},
conformers {
{
x {
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 146395, 10, -4 },
{ 106421, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 118694, 10, -4 },
{ 127591, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 89282, 10, -4 },
{ 106421, 10, -4 },
{ 3732, 10, -3 },
{ 120534, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 140566, 10, -4 },
{ 158292, 10, -4 },
{ 89282, 10, -4 },
{ 99365, 10, -4 },
{ 99365, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 116086, 10, -4 },
{ 123142, 10, -4 },
{ 45981, 10, -4 },
{ 132807, 10, -4 },
{ 13641, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 148963, 10, -4 },
{ 124983, 10, -4 },
{ 91465, 10, -4 },
{ 96975, 10, -4 },
{ 65856, 10, -4 },
{ 69841, 10, -4 },
{ 104804, 10, -4 },
{ 67287, 10, -4 },
{ 59316, 10, -4 },
{ 133044, 10, -4 },
{ 23291, 10, -4 },
{ 3112, 10, -3 },
{ 3732, 10, -3 },
{ 4352, 10, -3 },
{ 118997, 10, -4 },
{ 123366, 10, -4 },
{ 130968, 10, -4 },
{ 163118, 10, -4 },
{ 159249, 10, -4 }
},
y {
{ -5981, 10, -4 },
{ 9019, 10, -4 },
{ -1273, 10, -4 },
{ 16146, 10, -4 },
{ 29019, 10, -4 },
{ 29019, 10, -4 },
{ 4114, 10, -4 },
{ -29365, 10, -4 },
{ 39019, 10, -4 },
{ 29019, 10, -4 },
{ 9019, 10, -4 },
{ -8108, 10, -4 },
{ 9019, 10, -4 },
{ -22279, 10, -4 },
{ 24019, 10, -4 },
{ 14019, 10, -4 },
{ -16366, 10, -4 },
{ -1454, 10, -3 },
{ -981, 10, -4 },
{ -1023, 10, -4 },
{ 906, 10, -3 },
{ 14019, 10, -4 },
{ 9019, 10, -4 },
{ -981, 10, -4 },
{ 14019, 10, -4 },
{ 24019, 10, -4 },
{ -554, 10, -3 },
{ -12625, 10, -4 },
{ 14019, 10, -4 },
{ -10057, 10, -4 },
{ -729, 10, -4 },
{ -981, 10, -4 },
{ 29019, 10, -4 },
{ 24019, 10, -4 },
{ -10937, 10, -4 },
{ -39019, 10, -4 },
{ -9196, 10, -4 },
{ -6743, 10, -4 },
{ 95, 10, -4 },
{ -6807, 10, -4 },
{ -14094, 10, -4 },
{ 18768, 10, -4 },
{ 18768, 10, -4 },
{ 4478, 10, -4 },
{ 10919, 10, -4 },
{ -981, 10, -4 },
{ -7181, 10, -4 },
{ -981, 10, -4 },
{ -37402, 10, -4 },
{ -45004, 10, -4 },
{ -40636, 10, -4 },
{ -10648, 10, -4 },
{ -20666, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
crossed,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic
},
aid1 {
3,
3,
13,
13,
14,
15,
15,
16,
17,
17,
19,
20,
30,
33
},
aid2 {
31,
35,
16,
29,
28,
29,
33,
34,
30,
35,
37,
12,
31,
34
}
}
}
}
}
},
charge -1,
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 { 111, 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 13
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371E07BF8006000000000000000000000005801600000002040
00000000100000018000001E041C0000000C28C5D606A39913FA1008AC0305F27C0000F0A9610A
39132895B8205882649820C421141000001602B001200000000000000000000000000000000000
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-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-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 "2021.05.07"
},
value sval "(6R,7R)-7-[[2-(2-amino-4-thiazolyl)-2-methoxyimino-1-oxoet
hyl]amino]-3-[[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)thio]methyl]-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 "(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-m
ethoxyiminoacetyl]amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)s
ulfanylmethyl]-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 "2021.05.07"
},
value sval "(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoace
tyl]amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-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 "(6R,7R)-7-[[2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-e
thanoyl]amino]-3-[[2-methyl-5,6-bis(oxidanylidene)-1H-1,2,4-triazin-3-yl]sulfa
nylmethyl]-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 "2021.05.07"
},
value sval "(6R,7R)-7-[[2-(2-aminothiazol-4-yl)-2-methyloximino-acetyl
]amino]-3-[[(5,6-diketo-2-methyl-1H-1,2,4-triazin-3-yl)thio]methyl]-8-keto-5-t
hia-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/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)/p-1/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 "VAAUVRVFOQPIGI-RFAUZJTJSA-M"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -6, 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 "553.03823343"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H17N8O7S3-"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "553.6"
},
{
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(=O)N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(
=N4)N)SC2)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 "CN1C(=NC(=O)C(=O)N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)C(=N
OC)C4=CSC(=N4)N)SC2)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 { 291, 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 "553.03823343"
}
},
count {
heavy-atom 36,
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
}
}
}