PC-Compounds ::= {
{
id {
id cid 59959376
},
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,
58,
59,
60,
61,
62,
63,
64,
65
},
element {
s,
s,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
6,
7,
7,
8,
8,
9,
10,
10,
11,
12,
12,
12,
13,
13,
13,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
21,
21,
22,
22,
22,
23,
25,
25,
26,
27,
28,
28,
29,
30,
31,
31,
32,
32,
32,
33,
34,
34,
35,
35,
35,
36,
38,
38,
38,
39,
39,
39
},
aid2 {
18,
22,
33,
40,
20,
24,
49,
24,
26,
14,
32,
37,
64,
36,
41,
65,
41,
18,
20,
21,
19,
26,
46,
27,
29,
34,
35,
30,
40,
40,
62,
63,
19,
42,
20,
43,
23,
24,
23,
44,
45,
25,
28,
47,
27,
30,
29,
48,
31,
33,
36,
50,
38,
39,
41,
51,
37,
52,
53,
54,
55,
37,
56,
57,
58,
59,
60,
61
},
order {
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 18,
above 1,
top 12,
bottom 19,
below 42,
parity any,
type tetrahedral
},
tetrahedral {
center 19,
above 13,
top 18,
bottom 20,
below 43,
parity any,
type tetrahedral
},
planar {
left 14,
ltop -1,
lbottom 7,
right 27,
rtop 26,
rbottom 30,
parity same,
type planar
},
planar {
left 25,
ltop 23,
lbottom 47,
right 28,
rtop 29,
rbottom 48,
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,
58,
59,
60,
61,
62,
63,
64,
65
},
conformers {
{
x {
{ 63301, 10, -4 },
{ 131643, 10, -4 },
{ 89101, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 101373, 10, -4 },
{ 11027, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 112111, 10, -4 },
{ 9539, 10, -3 },
{ 71962, 10, -4 },
{ 89101, 10, -4 },
{ 103214, 10, -4 },
{ 2866, 10, -3 },
{ 119089, 10, -4 },
{ 135384, 10, -4 },
{ 71962, 10, -4 },
{ 82044, 10, -4 },
{ 82044, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 98765, 10, -4 },
{ 105822, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 115486, 10, -4 },
{ 45981, 10, -4 },
{ 107662, 10, -4 },
{ 123245, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 117316, 10, -4 },
{ 98008, 10, -4 },
{ 129075, 10, -4 },
{ 105054, 10, -4 },
{ 73554, 10, -4 },
{ 79654, 10, -4 },
{ 48535, 10, -4 },
{ 5252, 10, -3 },
{ 87484, 10, -4 },
{ 45981, 10, -4 },
{ 31951, 10, -4 },
{ 71962, 10, -4 },
{ 5135, 10, -3 },
{ 122908, 10, -4 },
{ 23291, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 115699, 10, -4 },
{ 123302, 10, -4 },
{ 118933, 10, -4 },
{ 99625, 10, -4 },
{ 92023, 10, -4 },
{ 96392, 10, -4 },
{ 141505, 10, -4 },
{ 133174, 10, -4 },
{ 31951, 10, -4 },
{ 110494, 10, -4 }
},
y {
{ 7281, 10, -4 },
{ 2325, 10, -4 },
{ 29408, 10, -4 },
{ 42281, 10, -4 },
{ 42281, 10, -4 },
{ 17376, 10, -4 },
{ -16102, 10, -4 },
{ -17719, 10, -4 },
{ -7719, 10, -4 },
{ -42496, 10, -4 },
{ -37979, 10, -4 },
{ 22281, 10, -4 },
{ 5154, 10, -4 },
{ -9017, 10, -4 },
{ 7281, 10, -4 },
{ 12534, 10, -4 },
{ 19748, 10, -4 },
{ 12281, 10, -4 },
{ 1224, 10, -3 },
{ 22323, 10, -4 },
{ 27281, 10, -4 },
{ 12281, 10, -4 },
{ 22281, 10, -4 },
{ 37281, 10, -4 },
{ 27281, 10, -4 },
{ 7723, 10, -4 },
{ 637, 10, -4 },
{ 22281, 10, -4 },
{ 12281, 10, -4 },
{ 3205, 10, -4 },
{ 7281, 10, -4 },
{ -25756, 10, -4 },
{ -3104, 10, -4 },
{ -2719, 10, -4 },
{ 12281, 10, -4 },
{ -2719, 10, -4 },
{ -7719, 10, -4 },
{ -28364, 10, -4 },
{ -23148, 10, -4 },
{ 1199, 10, -3 },
{ -3541, 10, -3 },
{ 6289, 10, -4 },
{ 6519, 10, -4 },
{ 13358, 10, -4 },
{ 6455, 10, -4 },
{ -831, 10, -4 },
{ 33481, 10, -4 },
{ 25381, 10, -4 },
{ 48481, 10, -4 },
{ 10381, 10, -4 },
{ -9295, 10, -4 },
{ -5819, 10, -4 },
{ 17651, 10, -4 },
{ 15381, 10, -4 },
{ 6912, 10, -4 },
{ -3435, 10, -3 },
{ -29981, 10, -4 },
{ -22379, 10, -4 },
{ -17163, 10, -4 },
{ -21531, 10, -4 },
{ -29134, 10, -4 },
{ 18766, 10, -4 },
{ 25541, 10, -4 },
{ -20819, 10, -4 },
{ -48481, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
15,
15,
16,
16,
18,
19,
29,
30,
31,
34,
36
},
aid2 {
33,
40,
29,
34,
30,
40,
1,
13,
31,
33,
36,
37,
37
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 135, 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 '00000371E07BBC006000000000000000000000005801600000002040
00000000100000018000001E04140800000C6CC5D604A39913D81208AC03A5F67C0280F0A9610A
39080895F820588B649820C521145000005602B991E20000000000000000000000000000000000
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 "7-[[(2E)-2-(2-aminothiazol-4-yl)-2-(1-carboxy-1-methyl-eth
oxy)imino-acetyl]amino]-3-[(Z)-2-(5-hydroxy-1-methyl-4-oxo-2-pyridyl)vinyl]-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 "7-[[(2E)-2-(2-amino-4-thiazolyl)-2-(2-carboxypropan-2-ylox
yimino)-1-oxoethyl]amino]-3-[(Z)-2-(5-hydroxy-1-methyl-4-oxo-2-pyridinyl)ethen
yl]-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 "7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxyp
ropan-2-yloxyimino)acetyl]amino]-3-[(Z)-2-(5-hydroxy-1-methyl-4-oxopyri
din-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic 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 "7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2
-yloxyimino)acetyl]amino]-3-[(Z)-2-(5-hydroxy-1-methyl-4-oxopyridin-2-yl)ethen
yl]-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 "7-[[(2E)-2-(2-azanyl-1,3-thiazol-4-yl)-2-(2-methyl-1-oxida
nyl-1-oxidanylidene-propan-2-yl)oxyimino-ethanoyl]amino]-3-[(Z)-2-(1-methyl-5-
oxidanyl-4-oxidanylidene-pyridin-2-yl)ethenyl]-8-oxidanylidene-5-thia-1-azabic
yclo[4.2.0]oct-2-ene-2-carboxylic 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 "7-[[(2E)-2-(2-aminothiazol-4-yl)-2-(1-carboxy-1-methyl-eth
yl)oximino-acetyl]amino]-3-[(Z)-2-(5-hydroxy-4-keto-1-methyl-2-pyridyl)vinyl]-
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/C24H24N6O9S2/c1-24(2,22(37)38)39-28-15(12-9-41-23
(25)26-12)18(33)27-16-19(34)30-17(21(35)36)10(8-40-20(16)30)4-5-11-6-13(31)14(
32)7-29(11)3/h4-7,9,16,20,32H,8H2,1-3H3,(H2,25,26)(H,27,33)(H,35,36)(H,37,38)/
b5-4-,28-15+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RMPCGXVYFBVEIX-CPGNPWTBSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -4, 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 "604.10461871"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H24N6O9S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "604.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C(=O)O)ON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C
=CC4=CC(=O)C(=CN4C)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 "CC(C)(C(=O)O)O/N=C(\C1=CSC(=N1)N)/C(=O)NC2C3N(C2=O)C(=C(CS
3)/C=C\C4=CC(=O)C(=CN4C)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 { 279, 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 "604.10461871"
}
},
count {
heavy-atom 41,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}