PC-Compounds ::= {
{
id {
id cid 9562061
},
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,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86
},
element {
s,
s,
s,
s,
na,
na,
na,
na,
o,
o,
o,
o,
o,
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,
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
},
charge {
{
aid 5,
value 1
},
{
aid 6,
value 1
},
{
aid 7,
value 1
},
{
aid 8,
value 1
},
{
aid 11,
value -1
},
{
aid 12,
value -1
},
{
aid 17,
value -1
},
{
aid 18,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
4,
9,
10,
23,
23,
23,
24,
24,
24,
25,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
36,
37,
38,
39,
40,
43,
43,
44,
44,
45,
46,
47,
47,
47,
48,
48,
49,
50,
51,
51,
52,
52,
53,
53,
54,
54,
55,
56,
57,
57,
58,
58,
59,
60,
61,
61,
61,
62,
62,
62
},
aid2 {
11,
13,
14,
33,
12,
15,
16,
34,
17,
19,
20,
45,
18,
21,
22,
46,
41,
42,
25,
51,
75,
26,
52,
76,
35,
36,
39,
77,
78,
40,
79,
80,
31,
39,
41,
32,
40,
42,
37,
43,
38,
44,
35,
37,
36,
38,
41,
42,
63,
64,
49,
50,
45,
65,
46,
66,
49,
50,
48,
55,
57,
56,
58,
67,
68,
53,
59,
54,
60,
55,
61,
56,
62,
69,
70,
59,
71,
60,
72,
73,
74,
81,
82,
83,
84,
85,
86
},
order {
single,
double,
double,
single,
single,
double,
double,
single,
single,
double,
double,
single,
single,
double,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
double,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 25,
ltop -1,
lbottom 23,
right 35,
rtop 41,
rbottom 33,
parity opposite,
type planar
},
planar {
left 26,
ltop -1,
lbottom 24,
right 36,
rtop 42,
rbottom 34,
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,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86
},
conformers {
{
x {
{ 50238, 10, -4 },
{ 145501, 10, -4 },
{ 28718, 10, -4 },
{ 194462, 10, -4 },
{ 145501, 10, -4 },
{ 211783, 10, -4 },
{ 2, 10, 0 },
{ 32918, 10, -4 },
{ 72558, 10, -4 },
{ 159161, 10, -4 },
{ 41578, 10, -4 },
{ 140501, 10, -4 },
{ 45238, 10, -4 },
{ 58898, 10, -4 },
{ 154161, 10, -4 },
{ 136841, 10, -4 },
{ 20038, 10, -4 },
{ 203103, 10, -4 },
{ 33685, 10, -4 },
{ 23751, 10, -4 },
{ 199496, 10, -4 },
{ 189429, 10, -4 },
{ 72558, 10, -4 },
{ 13318, 10, -3 },
{ 72558, 10, -4 },
{ 141841, 10, -4 },
{ 64116, 10, -4 },
{ 176645, 10, -4 },
{ 55238, 10, -4 },
{ 167821, 10, -4 },
{ 46578, 10, -4 },
{ 167821, 10, -4 },
{ 55238, 10, -4 },
{ 150501, 10, -4 },
{ 63898, 10, -4 },
{ 150501, 10, -4 },
{ 46578, 10, -4 },
{ 159161, 10, -4 },
{ 55399, 10, -4 },
{ 176761, 10, -4 },
{ 63898, 10, -4 },
{ 159161, 10, -4 },
{ 37478, 10, -4 },
{ 176761, 10, -4 },
{ 37398, 10, -4 },
{ 185821, 10, -4 },
{ 98539, 10, -4 },
{ 1072, 10, -2 },
{ 46418, 10, -4 },
{ 185821, 10, -4 },
{ 81219, 10, -4 },
{ 12452, 10, -3 },
{ 81219, 10, -4 },
{ 11586, 10, -3 },
{ 89879, 10, -4 },
{ 1072, 10, -2 },
{ 98539, 10, -4 },
{ 11586, 10, -3 },
{ 89879, 10, -4 },
{ 12452, 10, -3 },
{ 72558, 10, -4 },
{ 11586, 10, -3 },
{ 41208, 10, -4 },
{ 159161, 10, -4 },
{ 32145, 10, -4 },
{ 176689, 10, -4 },
{ 46442, 10, -4 },
{ 191179, 10, -4 },
{ 89879, 10, -4 },
{ 10183, 10, -3 },
{ 103909, 10, -4 },
{ 11586, 10, -3 },
{ 89879, 10, -4 },
{ 129889, 10, -4 },
{ 69458, 10, -4 },
{ 13008, 10, -3 },
{ 64188, 10, -4 },
{ 69449, 10, -4 },
{ 181978, 10, -4 },
{ 17124, 10, -3 },
{ 75658, 10, -4 },
{ 67189, 10, -4 },
{ 69458, 10, -4 },
{ 12206, 10, -3 },
{ 11586, 10, -3 },
{ 10966, 10, -3 }
},
y {
{ -6621, 10, -4 },
{ 48379, 10, -4 },
{ -50733, 10, -4 },
{ 4496, 10, -3 },
{ 65699, 10, -4 },
{ 45027, 10, -4 },
{ -65699, 10, -4 },
{ -6621, 10, -4 },
{ -35282, 10, -4 },
{ 14718, 10, -4 },
{ -11621, 10, -4 },
{ 57039, 10, -4 },
{ 2039, 10, -4 },
{ -1621, 10, -4 },
{ 53379, 10, -4 },
{ 43379, 10, -4 },
{ -55699, 10, -4 },
{ 49993, 10, -4 },
{ -59412, 10, -4 },
{ -42053, 10, -4 },
{ 36319, 10, -4 },
{ 53601, 10, -4 },
{ -5282, 10, -4 },
{ 29718, 10, -4 },
{ -15282, 10, -4 },
{ 24718, 10, -4 },
{ -50596, 10, -4 },
{ 14372, 10, -4 },
{ -35282, 10, -4 },
{ 29718, 10, -4 },
{ -30282, 10, -4 },
{ 39718, 10, -4 },
{ -15282, 10, -4 },
{ 39718, 10, -4 },
{ -20282, 10, -4 },
{ 29718, 10, -4 },
{ -20282, 10, -4 },
{ 44718, 10, -4 },
{ -45697, 10, -4 },
{ 24372, 10, -4 },
{ -30282, 10, -4 },
{ 24718, 10, -4 },
{ -3535, 10, -3 },
{ 45065, 10, -4 },
{ -45766, 10, -4 },
{ 39926, 10, -4 },
{ 9718, 10, -4 },
{ 14718, 10, -4 },
{ -50974, 10, -4 },
{ 2951, 10, -3 },
{ -282, 10, -4 },
{ 24718, 10, -4 },
{ 9718, 10, -4 },
{ 29718, 10, -4 },
{ 14718, 10, -4 },
{ 24718, 10, -4 },
{ -282, 10, -4 },
{ 9718, 10, -4 },
{ -5282, 10, -4 },
{ 14718, 10, -4 },
{ 14718, 10, -4 },
{ 39718, 10, -4 },
{ -17182, 10, -4 },
{ 50918, 10, -4 },
{ -32188, 10, -4 },
{ 51265, 10, -4 },
{ -57174, 10, -4 },
{ 2639, 10, -3 },
{ 20918, 10, -4 },
{ 27818, 10, -4 },
{ -3382, 10, -4 },
{ 3518, 10, -4 },
{ -11482, 10, -4 },
{ 11618, 10, -4 },
{ 88, 10, -4 },
{ 35088, 10, -4 },
{ -56796, 10, -4 },
{ -47434, 10, -4 },
{ 11211, 10, -4 },
{ 11335, 10, -4 },
{ 20088, 10, -4 },
{ 17818, 10, -4 },
{ 9349, 10, -4 },
{ 39718, 10, -4 },
{ 45918, 10, -4 },
{ 39718, 10, -4 }
},
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
},
aid1 {
29,
29,
30,
30,
31,
32,
39,
40,
43,
44,
45,
46,
47,
47,
48,
48,
51,
51,
52,
52,
53,
54,
57,
58
},
aid2 {
31,
39,
32,
40,
43,
44,
49,
50,
45,
46,
49,
50,
55,
57,
56,
58,
53,
59,
54,
60,
55,
56,
59,
60
}
}
}
}
}
},
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 { 203, 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 20
},
{
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 4
},
{
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 '00000371E07FBC307000000000000000000000000000000000003060
C1820000000000815400001E04180000000C0C81D80032C180620002A803A4724070D204402402
001888192064D808203A80959180218460980008C9471888C08E980002C0201200003000058040
240000000000000000'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 "tetrasodium;(3Z)-5-amino-3-[[4-[4-[(2Z)-2-(8-amino-1-oxo-3
,6-disulfonato-2-naphthylidene)hydrazino]-3-methyl-phenyl]-2-methyl-phenyl]hyd
razono]-4-oxo-naphthalene-2,7-disulfonate"
},
{
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 "tetrasodium;(3Z)-5-amino-3-[[4-[4-[(2Z)-2-(8-amino-1-oxo-3
,6-disulfonato-2-naphthalenylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]
hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate"
},
{
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 "tetrasodium;(3Z)-5-amino-3-[[4-[4-[(2Z)-2-(8
-amino-1-oxo-3,6-disulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2
-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate"
},
{
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 "tetrasodium;(3Z)-5-amino-3-[[4-[4-[(2Z)-2-(8-amino-1-oxo-3
,6-disulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]
hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate"
},
{
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 "tetrasodium;(3Z)-5-azanyl-3-[[4-[4-[(2Z)-2-(8-azanyl-1-oxi
danylidene-3,6-disulfonato-naphthalen-2-ylidene)hydrazinyl]-3-methyl-phenyl]-2
-methyl-phenyl]hydrazinylidene]-4-oxidanylidene-naphthalene-2,7-disulfonate"
},
{
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 "tetrasodium;(3Z)-5-amino-3-[[4-[4-[(N'Z)-N
'-(8-amino-1-keto-3,6-disulfonato-2-naphthylidene)hydrazino]-3-methyl-phenyl]-
2-methyl-phenyl]hydrazono]-4-keto-naphthalene-2,7-disulfonate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C34H28N6O14S4.4Na/c1-15-7-17(3-5-25(15)37-39-31-2
7(57(49,50)51)11-19-9-21(55(43,44)45)13-23(35)29(19)33(31)41)18-4-6-26(16(2)8-
18)38-40-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-24(36)30(20)34(32)42;;;;
/h3-14,37-38H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;
;;/q;4*+1/p-4/b39-31+,40-32+;;;;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WMYVHJWZUUEZNE-ARWFNKCKSA-J"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "959.9824113"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C34H24N6Na4O14S4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "960.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C(C=CC(=C1)C2=CC(=C(C=C2)NN=C3C(=CC4=C(C3=O)C(=CC(=C4)
S(=O)(=O)[O-])N)S(=O)(=O)[O-])C)NN=C5C(=CC6=C(C5=O)C(=CC(=C6)S(=O)(=O)[O-])N)S
(=O)(=O)[O-].[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 "CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N/N=C\3/C(=O)C4=C(C=C3S(=O)(=
O)[O-])C=C(C=C4N)S(=O)(=O)[O-])C)N/N=C\5/C(=O)C6=C(C=C5S(=O)(=O)[O-])C=C(C=C6N
)S(=O)(=O)[O-].[Na+].[Na+].[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 { 397, 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 "959.9824113"
}
},
count {
heavy-atom 62,
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 5,
tautomers 300
}
}
}