PC-Compounds ::= {
{
id {
id cid 59857949
},
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
},
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,
h,
h,
h,
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,
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,
22,
22,
23,
23,
23,
24,
24,
25,
26,
28,
29,
30,
30,
30,
31,
34,
34,
34
},
aid2 {
17,
22,
24,
27,
29,
33,
19,
25,
12,
34,
31,
32,
17,
19,
20,
18,
25,
39,
14,
27,
30,
26,
27,
31,
32,
46,
28,
33,
33,
53,
54,
18,
35,
19,
36,
21,
23,
22,
24,
37,
38,
40,
41,
42,
43,
44,
26,
28,
29,
45,
47,
48,
49,
32,
50,
51,
52
},
order {
single,
single,
single,
single,
single,
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,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 1,
top 9,
bottom 18,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 10,
top 17,
bottom 19,
below 36,
parity clockwise,
type tetrahedral
},
planar {
left 12,
ltop -1,
lbottom 6,
right 26,
rtop 28,
rbottom 25,
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
},
conformers {
{
x {
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 148963, 10, -4 },
{ 106421, 10, -4 },
{ 118694, 10, -4 },
{ 11087, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 89282, 10, -4 },
{ 106421, 10, -4 },
{ 3732, 10, -3 },
{ 120534, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 13641, 10, -3 },
{ 152704, 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 },
{ 116086, 10, -4 },
{ 123142, 10, -4 },
{ 45981, 10, -4 },
{ 132807, 10, -4 },
{ 140566, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 146395, 10, -4 },
{ 108262, 10, -4 },
{ 91465, 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 },
{ 140228, 10, -4 },
{ 23291, 10, -4 },
{ 3112, 10, -3 },
{ 3732, 10, -3 },
{ 4352, 10, -3 },
{ 102276, 10, -4 },
{ 106645, 10, -4 },
{ 114247, 10, -4 },
{ 158826, 10, -4 },
{ 150494, 10, -4 }
},
y {
{ -824, 10, -3 },
{ 676, 10, -3 },
{ -13196, 10, -4 },
{ 13887, 10, -4 },
{ 1855, 10, -4 },
{ -27106, 10, -4 },
{ 3676, 10, -3 },
{ 2676, 10, -3 },
{ 676, 10, -3 },
{ -10367, 10, -4 },
{ 676, 10, -3 },
{ -24538, 10, -4 },
{ 2176, 10, -3 },
{ 1176, 10, -3 },
{ -2987, 10, -4 },
{ 4227, 10, -4 },
{ -324, 10, -3 },
{ -3281, 10, -4 },
{ 6802, 10, -4 },
{ 1176, 10, -3 },
{ 676, 10, -3 },
{ -324, 10, -3 },
{ 2176, 10, -3 },
{ 1176, 10, -3 },
{ -7798, 10, -4 },
{ -14884, 10, -4 },
{ 1176, 10, -3 },
{ -12316, 10, -4 },
{ -18625, 10, -4 },
{ -324, 10, -3 },
{ 2676, 10, -3 },
{ 2176, 10, -3 },
{ -3531, 10, -4 },
{ -3676, 10, -3 },
{ -11455, 10, -4 },
{ -9002, 10, -4 },
{ -2163, 10, -4 },
{ -9066, 10, -4 },
{ -16352, 10, -4 },
{ 2176, 10, -3 },
{ 2796, 10, -3 },
{ 2176, 10, -3 },
{ 1651, 10, -3 },
{ 1651, 10, -3 },
{ -24816, 10, -4 },
{ 866, 10, -3 },
{ -324, 10, -3 },
{ -944, 10, -3 },
{ -324, 10, -3 },
{ -35143, 10, -4 },
{ -42746, 10, -4 },
{ -38377, 10, -4 },
{ 3245, 10, -4 },
{ 1002, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic
},
aid1 {
3,
3,
11,
11,
13,
13,
14,
15,
15,
17,
18,
28,
31
},
aid2 {
29,
33,
14,
27,
27,
31,
32,
28,
33,
35,
10,
29,
32
}
}
}
}
}
},
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 { 102, 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 "(2Z)-2-(2-aminothiazol-4-yl)-2-methoxyimino-N-[(6R,7R)-2-m
ethyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thi
a-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 "(2Z)-2-(2-amino-4-thiazolyl)-2-methoxyimino-N-[(6R,7R)-2-m
ethyl-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-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 "(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-[(6R,7R)-2-methyl-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-en-7-yl]ace
tamide"
},
{
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 "(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-[(6R,7R
)-2-methyl-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-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 "(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-N-[(6R,7
R)-2-methyl-3-[[2-methyl-5,6-bis(oxidanylidene)-1H-1,2,4-triazin-3-yl]sulfanyl
methyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]ethanamide"
},
{
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 "(2Z)-2-(2-aminothiazol-4-yl)-N-[(6R,7R)-3-[[(5,6-diketo-2-
methyl-1H-1,2,4-triazin-3-yl)thio]methyl]-8-keto-2-methyl-5-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/C18H20N8O5S3/c1-7-8(5-34-18-22-13(28)14(29)23-25(
18)2)4-32-16-11(15(30)26(7)16)21-12(27)10(24-31-3)9-6-33-17(19)20-9/h6,11,16H,
4-5H2,1-3H3,(H2,19,20)(H,21,27)(H,23,29)/b24-10-/t11-,16-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XTPQHNDLJAXDQZ-RIOJOGQASA-N"
},
{
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 "524.07187929"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H20N8O5S3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "524.6"
},
{
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(CSC2N1C(=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@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/C3=CSC(=N3)N)CS
C4=NC(=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 { 251, 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 "524.07187929"
}
},
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 1,
tautomers -1
}
}
}