PC-Compounds ::= {
{
id {
id cid 71301388
},
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
},
element {
s,
s,
na,
na,
na,
na,
na,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 3,
value 1
},
{
aid 4,
value 1
},
{
aid 5,
value 1
},
{
aid 6,
value 1
},
{
aid 7,
value 1
},
{
aid 10,
value -1
},
{
aid 12,
value -1
},
{
aid 15,
value -1
},
{
aid 18,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
8,
9,
10,
11,
18,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
24,
24,
25,
25,
26,
26,
28,
28,
29,
29,
30,
30,
31,
31,
31,
32,
32,
33,
33,
35,
36,
37,
38,
38,
39,
41,
41,
42,
42,
43,
43,
44,
45
},
aid2 {
12,
13,
14,
33,
15,
16,
17,
43,
27,
34,
40,
40,
46,
46,
21,
24,
26,
27,
47,
23,
32,
34,
37,
25,
40,
27,
30,
28,
29,
35,
48,
36,
49,
38,
50,
34,
37,
39,
41,
42,
35,
36,
51,
52,
46,
39,
53,
54,
44,
55,
45,
56,
44,
45,
57,
58
},
order {
single,
double,
double,
single,
single,
double,
double,
single,
double,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
planar {
left 30,
ltop 25,
lbottom 50,
right 38,
rtop 53,
rbottom 39,
parity opposite,
type planar
},
planar {
left 31,
ltop 34,
lbottom 37,
right 39,
rtop 38,
rbottom 54,
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
},
conformers {
{
x {
{ 70507, 10, -4 },
{ 3366, 10, -3 },
{ 108086, 10, -4 },
{ 10505, 10, -3 },
{ 0, 10, 0 },
{ 25, 10, -1 },
{ 61847, 10, -4 },
{ 59629, 10, -4 },
{ 61915, 10, -4 },
{ 95539, 10, -4 },
{ 90187, 10, -4 },
{ 70507, 10, -4 },
{ 60507, 10, -4 },
{ 80507, 10, -4 },
{ 25, 10, -1 },
{ 3866, 10, -3 },
{ 2866, 10, -3 },
{ 98141, 10, -4 },
{ 99951, 10, -4 },
{ 70507, 10, -4 },
{ 62417, 10, -4 },
{ 68301, 10, -4 },
{ 77437, 10, -4 },
{ 78597, 10, -4 },
{ 75507, 10, -4 },
{ 70507, 10, -4 },
{ 65507, 10, -4 },
{ 61847, 10, -4 },
{ 79167, 10, -4 },
{ 81385, 10, -4 },
{ 79128, 10, -4 },
{ 59641, 10, -4 },
{ 70507, 10, -4 },
{ 69347, 10, -4 },
{ 61847, 10, -4 },
{ 79167, 10, -4 },
{ 84128, 10, -4 },
{ 77318, 10, -4 },
{ 83195, 10, -4 },
{ 88108, 10, -4 },
{ 59641, 10, -4 },
{ 50981, 10, -4 },
{ 4232, 10, -3 },
{ 50981, 10, -4 },
{ 4232, 10, -3 },
{ 94073, 10, -4 },
{ 5652, 10, -3 },
{ 56477, 10, -4 },
{ 84537, 10, -4 },
{ 87551, 10, -4 },
{ 56477, 10, -4 },
{ 84537, 10, -4 },
{ 71152, 10, -4 },
{ 89361, 10, -4 },
{ 6501, 10, -3 },
{ 50981, 10, -4 },
{ 50981, 10, -4 },
{ 36951, 10, -4 }
},
y {
{ 15, 10, -1 },
{ 136864, 10, -4 },
{ 124726, 10, -4 },
{ 61389, 10, -4 },
{ 73432, 10, -4 },
{ 151864, 10, -4 },
{ 0, 10, 0 },
{ 78479, 10, -4 },
{ 100227, 10, -4 },
{ 64479, 10, -4 },
{ 48006, 10, -4 },
{ 5, 10, -1 },
{ 15, 10, -1 },
{ 15, 10, -1 },
{ 141864, 10, -4 },
{ 145524, 10, -4 },
{ 128204, 10, -4 },
{ 123681, 10, -4 },
{ 106455, 10, -4 },
{ 55, 10, -1 },
{ 60878, 10, -4 },
{ 116864, 10, -4 },
{ 120931, 10, -4 },
{ 60878, 10, -4 },
{ 70388, 10, -4 },
{ 45, 10, -1 },
{ 70388, 10, -4 },
{ 4, 10, 0 },
{ 4, 10, 0 },
{ 78479, 10, -4 },
{ 10484, 10, -3 },
{ 121864, 10, -4 },
{ 25, 10, -1 },
{ 106919, 10, -4 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 1135, 10, -2 },
{ 87614, 10, -4 },
{ 95704, 10, -4 },
{ 57788, 10, -4 },
{ 131864, 10, -4 },
{ 116864, 10, -4 },
{ 131864, 10, -4 },
{ 136864, 10, -4 },
{ 121864, 10, -4 },
{ 114545, 10, -4 },
{ 58962, 10, -4 },
{ 431, 10, -2 },
{ 431, 10, -2 },
{ 7783, 10, -3 },
{ 269, 10, -2 },
{ 269, 10, -2 },
{ 88262, 10, -4 },
{ 95056, 10, -4 },
{ 134964, 10, -4 },
{ 110664, 10, -4 },
{ 143064, 10, -4 },
{ 118764, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
20,
20,
21,
24,
25,
26,
26,
28,
29,
32,
32,
33,
33,
41,
42,
43,
43
},
aid2 {
21,
24,
27,
25,
27,
28,
29,
35,
36,
41,
42,
35,
36,
44,
45,
44,
45
}
}
}
}
}
},
charge 1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 145, 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 "2021.10.14"
},
value ival 14
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 4
},
{
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 "2021.10.14"
},
value binary '00000371C07BBC306000000000000000000000000001020000003060
00000000000000014000001E04180000000C0881D00030C982620002A80325F25874D204402102
001AA819A064D80A2432C091B184300864CC00D8C9C73700000000040000000000000008000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "pentasodium;(4Z)-4-[(E)-3-[3-carboxylato-5-oxo-2-(4-sulfon
atophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfonatophenyl)pyrazo
le-3-carboxylate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "pentasodium;(4Z)-4-[(E)-3-[3-carboxylato-5-oxo-2-(4-sulfon
atophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfonatophenyl)-3-pyr
azolecarboxylate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "pentasodium;(4Z)-4-[(E)-3-[3-carboxylato-5-o
xo-2-(4-sulfonatophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-s
ulfonatophenyl)pyrazole-3-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "pentasodium;(4Z)-4-[(E)-3-[3-carboxylato-5-oxo-2-(4-sulfon
atophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfonatophenyl)pyrazo
le-3-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "pentasodium;(4Z)-4-[(E)-3-[3-carboxylato-5-oxidanylidene-2
-(4-sulfonatophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxidanylidene-1-(4-su
lfonatophenyl)pyrazole-3-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "pentasodium;(4Z)-4-[(E)-3-[5-carboxylato-3-keto-1-(4-sulfo
natophenyl)-3-pyrazolin-4-yl]prop-2-enylidene]-5-keto-1-(4-sulfonatophenyl)-2-
pyrazoline-3-carboxylate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H16N4O12S2.5Na/c28-20-17(19(23(32)33)26(25-20)
12-4-8-14(9-5-12)40(34,35)36)3-1-2-16-18(22(30)31)24-27(21(16)29)13-6-10-15(11
-7-13)41(37,38)39;;;;;/h1-11H,(H,25,28)(H,30,31)(H,32,33)(H,34,35,36)(H,37,38,
39);;;;;/q;5*+1/p-4/b3-1+,16-2-;;;;;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UYGYBMMPUHRPRR-WORRNAGRSA-J"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "714.9381606"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H12N4Na5O12S2+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "715.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC(=CC=C1N2C(=C(C(=O)N2)C=CC=C3C(=NN(C3=O)C4=CC=C(C=C4)
S(=O)(=O)[O-])C(=O)[O-])C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC(=CC=C1N2C(=C(C(=O)N2)/C=C/C=C\3/C(=NN(C3=O)C4=CC=C(C
=C4)S(=O)(=O)[O-])C(=O)[O-])C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[N
a+]"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 276, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "714.9381606"
}
},
count {
heavy-atom 46,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 6,
tautomers -1
}
}
}