PC-Compounds ::= {
{
id {
id cid 5359775
},
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,
87,
88
},
element {
s,
s,
s,
s,
na,
na,
na,
na,
o,
o,
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 14,
value -1
},
{
aid 17,
value -1
},
{
aid 20,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
4,
9,
10,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
34,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
45,
46,
46,
47,
48,
49,
50,
51,
51,
51,
52,
52,
53,
53,
54,
54,
55,
56,
57,
58,
59,
59,
60,
60,
61,
62,
63,
63,
63,
64,
64,
64
},
aid2 {
11,
12,
13,
35,
14,
15,
16,
36,
17,
18,
19,
39,
20,
21,
22,
40,
43,
44,
55,
63,
56,
64,
37,
71,
72,
38,
73,
74,
29,
47,
30,
48,
53,
77,
54,
78,
33,
35,
45,
34,
36,
46,
37,
43,
38,
44,
41,
42,
39,
40,
41,
42,
65,
66,
47,
48,
49,
67,
50,
68,
49,
50,
69,
70,
52,
57,
59,
58,
60,
55,
61,
56,
62,
57,
58,
75,
76,
61,
79,
62,
80,
81,
82,
83,
84,
85,
86,
87,
88
},
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,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 27,
ltop -1,
lbottom 29,
right 47,
rtop 43,
rbottom 49,
parity same,
type planar
},
planar {
left 28,
ltop -1,
lbottom 30,
right 48,
rtop 50,
rbottom 44,
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,
87,
88
},
conformers {
{
x {
{ 194371, 10, -4 },
{ 54641, 10, -4 },
{ 211691, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 203031, 10, -4 },
{ 229012, 10, -4 },
{ 176887, 10, -4 },
{ 72125, 10, -4 },
{ 194371, 10, -4 },
{ 204371, 10, -4 },
{ 184371, 10, -4 },
{ 54641, 10, -4 },
{ 44641, 10, -4 },
{ 64641, 10, -4 },
{ 220352, 10, -4 },
{ 216691, 10, -4 },
{ 206691, 10, -4 },
{ 2866, 10, -3 },
{ 3232, 10, -3 },
{ 4232, 10, -3 },
{ 133031, 10, -4 },
{ 89827, 10, -4 },
{ 194371, 10, -4 },
{ 54641, 10, -4 },
{ 15907, 10, -3 },
{ 89942, 10, -4 },
{ 15039, 10, -3 },
{ 89904, 10, -4 },
{ 185711, 10, -4 },
{ 63301, 10, -4 },
{ 185711, 10, -4 },
{ 63301, 10, -4 },
{ 194371, 10, -4 },
{ 54641, 10, -4 },
{ 194371, 10, -4 },
{ 54641, 10, -4 },
{ 203031, 10, -4 },
{ 45981, 10, -4 },
{ 203031, 10, -4 },
{ 45981, 10, -4 },
{ 176771, 10, -4 },
{ 72241, 10, -4 },
{ 176771, 10, -4 },
{ 72241, 10, -4 },
{ 167711, 10, -4 },
{ 81301, 10, -4 },
{ 167711, 10, -4 },
{ 81301, 10, -4 },
{ 124467, 10, -4 },
{ 115826, 10, -4 },
{ 141749, 10, -4 },
{ 98545, 10, -4 },
{ 13307, 10, -3 },
{ 98506, 10, -4 },
{ 124429, 10, -4 },
{ 107147, 10, -4 },
{ 133147, 10, -4 },
{ 115865, 10, -4 },
{ 141788, 10, -4 },
{ 107224, 10, -4 },
{ 124352, 10, -4 },
{ 89788, 10, -4 },
{ 2084, 10, -2 },
{ 40611, 10, -4 },
{ 176843, 10, -4 },
{ 72169, 10, -4 },
{ 162353, 10, -4 },
{ 86659, 10, -4 },
{ 189002, 10, -4 },
{ 19974, 10, -3 },
{ 6001, 10, -3 },
{ 49272, 10, -4 },
{ 119048, 10, -4 },
{ 107123, 10, -4 },
{ 150366, 10, -4 },
{ 84522, 10, -4 },
{ 133171, 10, -4 },
{ 121246, 10, -4 },
{ 147169, 10, -4 },
{ 107248, 10, -4 },
{ 121272, 10, -4 },
{ 11897, 10, -3 },
{ 127431, 10, -4 },
{ 83588, 10, -4 },
{ 89764, 10, -4 },
{ 95988, 10, -4 }
},
y {
{ -50375, 10, -4 },
{ 50375, 10, -4 },
{ -20375, 10, -4 },
{ 20375, 10, -4 },
{ 20375, 10, -4 },
{ 65375, 10, -4 },
{ -65375, 10, -4 },
{ -20375, 10, -4 },
{ -10029, 10, -4 },
{ 10029, 10, -4 },
{ -60375, 10, -4 },
{ -50375, 10, -4 },
{ -50375, 10, -4 },
{ 60375, 10, -4 },
{ 50375, 10, -4 },
{ 50375, 10, -4 },
{ -15375, 10, -4 },
{ -29035, 10, -4 },
{ -11715, 10, -4 },
{ 15375, 10, -4 },
{ 29035, 10, -4 },
{ 11715, 10, -4 },
{ -35033, 10, -4 },
{ -9866, 10, -4 },
{ -10375, 10, -4 },
{ 10375, 10, -4 },
{ -20133, 10, -4 },
{ 20133, 10, -4 },
{ -251, 10, -2 },
{ 10134, 10, -4 },
{ -35375, 10, -4 },
{ 35375, 10, -4 },
{ -25375, 10, -4 },
{ 25375, 10, -4 },
{ -40375, 10, -4 },
{ 40375, 10, -4 },
{ -20375, 10, -4 },
{ 20375, 10, -4 },
{ -25375, 10, -4 },
{ 25375, 10, -4 },
{ -35375, 10, -4 },
{ 35375, 10, -4 },
{ -20028, 10, -4 },
{ 20028, 10, -4 },
{ -40722, 10, -4 },
{ 40722, 10, -4 },
{ -25167, 10, -4 },
{ 25167, 10, -4 },
{ -35583, 10, -4 },
{ 35583, 10, -4 },
{ -1, 10, 0 },
{ -4967, 10, -4 },
{ -20067, 10, -4 },
{ 51, 10, -2 },
{ -25033, 10, -4 },
{ -49, 10, -2 },
{ -2, 10, 0 },
{ -9933, 10, -4 },
{ -5033, 10, -4 },
{ 5033, 10, -4 },
{ -10067, 10, -4 },
{ 10067, 10, -4 },
{ -4, 10, 0 },
{ -19866, 10, -4 },
{ -38475, 10, -4 },
{ 38475, 10, -4 },
{ -46921, 10, -4 },
{ 46921, 10, -4 },
{ -38704, 10, -4 },
{ 38704, 10, -4 },
{ -7275, 10, -4 },
{ -7275, 10, -4 },
{ 7275, 10, -4 },
{ 7275, 10, -4 },
{ -23079, 10, -4 },
{ -16133, 10, -4 },
{ -313, 10, -2 },
{ 7054, 10, -4 },
{ 1167, 10, -4 },
{ 8113, 10, -4 },
{ -6987, 10, -4 },
{ 16267, 10, -4 },
{ -34618, 10, -4 },
{ -43079, 10, -4 },
{ -45381, 10, -4 },
{ -19842, 10, -4 },
{ -26066, 10, -4 },
{ -1989, 10, -3 }
},
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 {
31,
31,
32,
32,
33,
34,
35,
36,
37,
38,
39,
40,
51,
51,
52,
52,
53,
53,
54,
54,
55,
56,
59,
60
},
aid2 {
33,
35,
34,
36,
37,
38,
41,
42,
39,
40,
41,
42,
57,
59,
58,
60,
55,
61,
56,
62,
57,
58,
61,
62
}
}
}
}
}
},
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 { 204, 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 22
},
{
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 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 "2021.10.14"
},
value binary '00000371E07FBE307000000000000000000000000000000000003060
C1820000000000815400001E04180000000C0C81D80232C780620402A803A4724070D20C402422
0018881D376CD80E263A84B59B8131A064D81108E94798C8F08E980401C0401611003008038080
2C2200000000000000'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;(6E)-4-amino-6-[[4-[4-[(2Z)-2-(8-amino-1-oxo-5
,7-disulfonato-2-naphthylidene)hydrazino]-3-methoxy-phenyl]-2-methoxy-phenyl]h
ydrazono]-5-oxo-naphthalene-1,3-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;(6E)-4-amino-6-[[4-[4-[(2Z)-2-(8-amino-1-oxo-5
,7-disulfonato-2-naphthalenylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxypheny
l]hydrazinylidene]-5-oxonaphthalene-1,3-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;(6E)-4-amino-6-[[4-[4-[(2Z)-2-(8
-amino-1-oxo-5,7-disulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-
2-methoxyphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-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;(6E)-4-amino-6-[[4-[4-[(2Z)-2-(8-amino-1-oxo-5
,7-disulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxypheny
l]hydrazinylidene]-5-oxonaphthalene-1,3-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;(6E)-4-azanyl-6-[[4-[4-[(2Z)-2-(8-azanyl-1-oxi
danylidene-5,7-disulfonato-naphthalen-2-ylidene)hydrazinyl]-3-methoxy-phenyl]-
2-methoxy-phenyl]hydrazinylidene]-5-oxidanylidene-naphthalene-1,3-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;(6E)-4-amino-6-[[4-[4-[(N'Z)-N
'-(8-amino-1-keto-5,7-disulfonato-2-naphthylidene)hydrazino]-3-methoxy-phenyl]
-2-methoxy-phenyl]hydrazono]-5-keto-naphthalene-1,3-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/C34H28N6O16S4.4Na/c1-55-23-11-15(3-7-19(23)37-39-
21-9-5-17-25(57(43,44)45)13-27(59(49,50)51)31(35)29(17)33(21)41)16-4-8-20(24(1
2-16)56-2)38-40-22-10-6-18-26(58(46,47)48)14-28(60(52,53)54)32(36)30(18)34(22)
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/b39-21-,40-22+;;;;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UPKAWFACSJWKND-ZXFFUEEESA-J"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "991.9722405"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C34H24N6Na4O16S4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "992.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=C(C=CC(=C1)C2=CC(=C(C=C2)NN=C3C=CC4=C(C3=O)C(=C(C=C4S
(=O)(=O)[O-])S(=O)(=O)[O-])N)OC)NN=C5C=CC6=C(C5=O)C(=C(C=C6S(=O)(=O)[O-])S(=O)
(=O)[O-])N.[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 "COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N/N=C\3/C=CC4=C(C3=O)C(=C(C=
C4S(=O)(=O)[O-])S(=O)(=O)[O-])N)OC)N/N=C/5\C=CC6=C(C5=O)C(=C(C=C6S(=O)(=O)[O-]
)S(=O)(=O)[O-])N.[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 { 416, 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 "991.9722405"
}
},
count {
heavy-atom 64,
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 -1
}
}
}