PC-Compounds ::= {
{
id {
id cid 59763175
},
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
3,
3,
4,
5,
6,
6,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
20,
20,
21,
21,
21,
22,
23,
23,
23,
24,
24,
25,
25,
26,
27,
29,
30,
31,
31,
31,
32,
35,
35,
35
},
aid2 {
17,
21,
25,
24,
28,
30,
34,
19,
26,
12,
35,
32,
33,
17,
19,
20,
18,
26,
40,
15,
28,
31,
27,
28,
32,
29,
34,
33,
49,
34,
56,
57,
18,
36,
19,
37,
22,
23,
22,
38,
39,
24,
41,
42,
43,
44,
45,
46,
47,
27,
29,
30,
48,
50,
51,
52,
33,
53,
54,
55
},
order {
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 1,
above 17,
top 21,
bottom 25,
below -1,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 1,
top 9,
bottom 18,
below 36,
parity any,
type tetrahedral
},
tetrahedral {
center 18,
above 10,
top 17,
bottom 19,
below 37,
parity any,
type tetrahedral
},
planar {
left 12,
ltop -1,
lbottom 6,
right 27,
rtop 26,
rbottom 29,
parity same,
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 {
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 146395, 10, -4 },
{ 106421, 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 },
{ 140566, 10, -4 },
{ 2866, 10, -3 },
{ 158292, 10, -4 },
{ 89282, 10, -4 },
{ 99365, 10, -4 },
{ 99365, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 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 },
{ 90874, 10, -4 },
{ 96975, 10, -4 },
{ 65856, 10, -4 },
{ 69841, 10, -4 },
{ 104804, 10, -4 },
{ 86822, 10, -4 },
{ 80622, 10, -4 },
{ 74422, 10, -4 },
{ 67287, 10, -4 },
{ 59316, 10, -4 },
{ 75252, 10, -4 },
{ 85991, 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 },
{ 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 },
{ -16366, 10, -4 },
{ 14019, 10, -4 },
{ -1454, 10, -3 },
{ -981, 10, -4 },
{ -1023, 10, -4 },
{ 906, 10, -3 },
{ 14019, 10, -4 },
{ -981, 10, -4 },
{ 9019, 10, -4 },
{ 24019, 10, -4 },
{ 14019, 10, -4 },
{ -15981, 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 },
{ -6973, 10, -4 },
{ -6743, 10, -4 },
{ 95, 10, -4 },
{ -6807, 10, -4 },
{ -14094, 10, -4 },
{ 24019, 10, -4 },
{ 30219, 10, -4 },
{ 24019, 10, -4 },
{ 18768, 10, -4 },
{ 18768, 10, -4 },
{ -19081, 10, -4 },
{ -19081, 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 {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
aromatic,
aromatic
},
aid1 {
1,
3,
3,
11,
11,
13,
13,
14,
14,
15,
17,
18,
29,
32
},
aid2 {
21,
30,
34,
15,
28,
28,
32,
29,
34,
33,
9,
10,
30,
33
}
}
}
}
}
},
charge 0,
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 { 109, 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 11
},
{
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
00000000100000018000001E041C0000000C28C5D606A39113FA1008AC030572740000F0A9610A
39132895B8201880609820C421140000001602A000200000000000000000000000000000000000
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 "(2E)-2-(2-aminothiazol-4-yl)-2-methoxyimino-N-[2-methyl-3-
[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-5-methylene-8-oxo-5
lambda4-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide"
},
{
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 "(2E)-2-(2-amino-4-thiazolyl)-2-methoxyimino-N-[2-methyl-3-
[[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)thio]methyl]-5-methylene-8-oxo-5la
mbda4-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide"
},
{
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 "(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-[2-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylm
ethyl]-5-methylidene-8-oxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2
-en-7-yl]acetamide"
},
{
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 "(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-[2-meth
yl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-5-methylidene-
8-oxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide"
},
{
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 "(2E)-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-N-[2-met
hyl-3-[[2-methyl-5,6-bis(oxidanylidene)-1H-1,2,4-triazin-3-yl]sulfanylmethyl]-
5-methylidene-8-oxidanylidene-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]e
thanamide"
},
{
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 "(2E)-2-(2-aminothiazol-4-yl)-N-[3-[[(5,6-diketo-2-methyl-1
H-1,2,4-triazin-3-yl)thio]methyl]-8-keto-2-methyl-5-methylene-5lambda4-thia-1-
azabicyclo[4.2.0]oct-2-en-7-yl]-2-methyloximino-acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H22N8O5S3/c1-8-9(5-34-19-23-14(29)15(30)24-26(
19)2)7-35(4)17-12(16(31)27(8)17)22-13(28)11(25-32-3)10-6-33-18(20)21-10/h6,12,
17H,4-5,7H2,1-3H3,(H2,20,21)(H,22,28)(H,24,30)/b25-11+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KJQCGEQMFOVVFZ-OPEKNORGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 13, 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 "538.08752935"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H22N8O5S3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "538.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(CS(=C)C2N1C(=O)C2NC(=O)C(=NOC)C3=CSC(=N3)N)CSC4=NC(=
O)C(=O)NN4C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(CS(=C)C2N1C(=O)C2NC(=O)/C(=N/OC)/C3=CSC(=N3)N)CSC4=N
C(=O)C(=O)NN4C"
},
{
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 { 244, 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 "538.08752935"
}
},
count {
heavy-atom 35,
atom-chiral 3,
atom-chiral-def 0,
atom-chiral-undef 3,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}