PC-Compounds ::= {
{
id {
id cid 6536776
},
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
},
element {
s,
s,
na,
na,
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,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
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 8,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
11,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
23,
24,
25,
26,
26,
27,
28,
28,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
36,
36,
37,
38,
38,
39,
39,
40,
40,
40,
43,
44,
44
},
aid2 {
5,
6,
7,
22,
8,
9,
10,
23,
41,
42,
44,
62,
16,
24,
53,
17,
25,
54,
38,
39,
19,
22,
30,
24,
31,
21,
23,
32,
25,
33,
26,
28,
27,
29,
27,
45,
46,
29,
47,
48,
34,
49,
35,
50,
36,
51,
37,
52,
35,
55,
56,
37,
57,
58,
41,
42,
41,
43,
42,
43,
44,
59,
60,
61
},
order {
single,
double,
double,
single,
single,
double,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
double,
single,
single,
double,
single,
double,
double,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 16,
ltop -1,
lbottom 14,
right 38,
rtop 41,
rbottom 42,
parity same,
type planar
},
planar {
left 17,
ltop -1,
lbottom 15,
right 39,
rtop 43,
rbottom 41,
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,
55,
56,
57,
58,
59,
60,
61,
62
},
conformers {
{
x {
{ 97942, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 87942, 10, -4 },
{ 107942, 10, -4 },
{ 2, 10, 0 },
{ 3366, 10, -3 },
{ 2366, 10, -3 },
{ 71962, 10, -4 },
{ 106603, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 106603, 10, -4 },
{ 106603, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 97942, 10, -4 },
{ 3732, 10, -3 },
{ 97942, 10, -4 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 115542, 10, -4 },
{ 115542, 10, -4 },
{ 2822, 10, -3 },
{ 46141, 10, -4 },
{ 124603, 10, -4 },
{ 124603, 10, -4 },
{ 2814, 10, -3 },
{ 37161, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 83913, 10, -4 },
{ 83913, 10, -4 },
{ 45981, 10, -4 },
{ 6001, 10, -3 },
{ 11547, 10, -3 },
{ 11547, 10, -3 },
{ 22887, 10, -4 },
{ 51546, 10, -4 },
{ 103312, 10, -4 },
{ 63301, 10, -4 },
{ 12996, 10, -3 },
{ 12996, 10, -3 },
{ 22759, 10, -4 },
{ 37185, 10, -4 },
{ 89282, 10, -4 },
{ 108723, 10, -4 },
{ 112708, 10, -4 },
{ 111972, 10, -4 }
},
y {
{ -45, 10, -1 },
{ 45, 10, -1 },
{ 6, 10, 0 },
{ -6, 10, 0 },
{ -55, 10, -1 },
{ -45, 10, -1 },
{ -45, 10, -1 },
{ 5, 10, 0 },
{ 5366, 10, -3 },
{ 3634, 10, -3 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ 4, 10, 0 },
{ -5, 10, -1 },
{ 25, 10, -1 },
{ -0, 10, 0 },
{ 3, 10, 0 },
{ -3, 10, 0 },
{ -2, 10, 0 },
{ 3, 10, 0 },
{ 25, 10, -1 },
{ -35, 10, -1 },
{ 4, 10, 0 },
{ -15, 10, -1 },
{ 3, 10, 0 },
{ -3, 10, 0 },
{ -2, 10, 0 },
{ 45, 10, -1 },
{ 4, 10, 0 },
{ -35347, 10, -4 },
{ -14653, 10, -4 },
{ 24932, 10, -4 },
{ 14585, 10, -4 },
{ -30208, 10, -4 },
{ -19792, 10, -4 },
{ 14515, 10, -4 },
{ 9307, 10, -4 },
{ 1, 10, 0 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 15, 10, -1 },
{ 15, 10, -1 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ -331, 10, -2 },
{ -169, 10, -2 },
{ 512, 10, -2 },
{ 431, 10, -2 },
{ -41546, 10, -4 },
{ -8454, 10, -4 },
{ 28093, 10, -4 },
{ 11547, 10, -4 },
{ -19, 10, -2 },
{ 188, 10, -2 },
{ -33329, 10, -4 },
{ -16671, 10, -4 },
{ 11436, 10, -4 },
{ 3107, 10, -4 },
{ 362, 10, -2 },
{ 24174, 10, -4 },
{ 31077, 10, -4 },
{ 431, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
23,
24,
25,
26,
28,
30,
31,
32,
33,
34,
36,
38,
38,
39,
39,
40,
40
},
aid2 {
19,
22,
30,
24,
31,
21,
23,
32,
25,
33,
26,
28,
27,
29,
27,
29,
34,
35,
36,
37,
35,
37,
41,
42,
41,
43,
42,
43
}
}
}
}
}
},
charge 0,
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 { 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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 5
},
{
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 '00000371E07BBC306000000000000000000000000000000000003060
C1820000000000C15400001E04180800000C0CA1D80230C1C0620202A803A4724070D204402002
001888193064D808343688919180700064B80008D98798C4A00E800400C0001600000008018000
2C0000000000000000'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 "disodium;4-[(2Z)-2-[(5E)-3-(hydroxymethyl)-4,6-dioxo-5-[(4
-sulfonato-1-naphthyl)hydrazono]cyclohex-2-en-1-ylidene]hydrazino]naphthalene-
1-sulfonate"
},
{
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 "disodium;4-[(2Z)-2-[(5E)-3-(hydroxymethyl)-4,6-dioxo-5-[(4
-sulfonato-1-naphthalenyl)hydrazinylidene]-1-cyclohex-2-enylidene]hydrazinyl]-
1-naphthalenesulfonate"
},
{
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 "disodium;4-[(2Z)-2-[(5E)-3-(hydroxymethyl)-4
,6-dioxo-5-[(4-sulfonatonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-yliden
e]hydrazinyl]naphthalene-1-sulfonate"
},
{
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 "disodium;4-[(2Z)-2-[(5E)-3-(hydroxymethyl)-4,6-dioxo-5-[(4
-sulfonatonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]n
aphthalene-1-sulfonate"
},
{
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 "disodium;4-[(2Z)-2-[(5E)-3-(hydroxymethyl)-4,6-bis(oxidany
lidene)-5-[(4-sulfonatonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene
]hydrazinyl]naphthalene-1-sulfonate"
},
{
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 "disodium;4-[(N'Z)-N
'-[(5E)-4,6-diketo-3-methylol-5-[(4-sulfonato-1-naphthyl)hydrazono]cyclohex-2-
en-1-ylidene]hydrazino]naphthalene-1-sulfonate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C27H20N4O9S2.2Na/c32-14-15-13-22(30-28-20-9-11-23
(41(35,36)37)18-7-3-1-5-16(18)20)27(34)25(26(15)33)31-29-21-10-12-24(42(38,39)
40)19-8-4-2-6-17(19)21;;/h1-13,28-29,32H,14H2,(H,35,36,37)(H,38,39,40);;/q;2*+
1/p-2/b30-22-,31-25+;;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "TUQJHVRCALPCHU-QPRXZMCZSA-L"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "652.03105908"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C27H18N4Na2O9S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "652.6"
},
{
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=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])NN=C3C=C(C(=O)C(=NNC4=
CC=C(C5=CC=CC=C54)S(=O)(=O)[O-])C3=O)CO.[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=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N/N=C\3/C=C(C(=O)/C(=N
\NC4=CC=C(C5=CC=CC=C54)S(=O)(=O)[O-])/C3=O)CO.[Na+].[Na+]"
},
{
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 { 234, 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 "652.03105908"
}
},
count {
heavy-atom 44,
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 3,
tautomers 17
}
}
}