PC-Compounds ::= {
{
id {
id cid 6913958
},
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,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
4,
5,
6,
7,
8,
9,
10,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
39,
40,
40,
41,
42,
43,
44,
45,
45,
45,
46,
46,
47,
47,
48,
48,
49,
49,
50,
50,
51,
52,
53,
53,
54,
54,
55,
56,
57,
57,
57,
58,
58,
58
},
aid2 {
5,
11,
12,
29,
6,
13,
14,
30,
9,
15,
16,
33,
10,
17,
18,
34,
83,
84,
37,
38,
85,
86,
31,
65,
66,
32,
67,
68,
23,
41,
24,
42,
47,
75,
48,
76,
27,
29,
39,
28,
30,
40,
31,
37,
32,
38,
35,
36,
33,
34,
35,
36,
59,
60,
41,
42,
43,
61,
44,
62,
43,
44,
63,
64,
46,
51,
53,
52,
54,
49,
55,
50,
56,
51,
57,
52,
58,
69,
70,
55,
71,
56,
72,
73,
74,
77,
78,
79,
80,
81,
82
},
order {
single,
double,
double,
single,
single,
double,
double,
single,
single,
double,
double,
single,
single,
double,
double,
single,
single,
single,
double,
double,
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,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 21,
ltop -1,
lbottom 23,
right 41,
rtop 37,
rbottom 43,
parity same,
type planar
},
planar {
left 22,
ltop -1,
lbottom 24,
right 42,
rtop 44,
rbottom 38,
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 {
{ 190781, 10, -4 },
{ 5135, 10, -3 },
{ 17323, 10, -3 },
{ 3403, 10, -3 },
{ 199479, 10, -4 },
{ 5135, 10, -3 },
{ 147061, 10, -4 },
{ 68834, 10, -4 },
{ 173152, 10, -4 },
{ 25369, 10, -4 },
{ 195714, 10, -4 },
{ 185848, 10, -4 },
{ 4135, 10, -3 },
{ 6135, 10, -3 },
{ 183229, 10, -4 },
{ 16323, 10, -3 },
{ 2903, 10, -3 },
{ 3903, 10, -3 },
{ 155987, 10, -4 },
{ 5135, 10, -3 },
{ 147061, 10, -4 },
{ 86651, 10, -4 },
{ 147099, 10, -4 },
{ 86613, 10, -4 },
{ 173461, 10, -4 },
{ 6001, 10, -3 },
{ 164762, 10, -4 },
{ 6001, 10, -3 },
{ 182082, 10, -4 },
{ 5135, 10, -3 },
{ 164685, 10, -4 },
{ 5135, 10, -3 },
{ 173307, 10, -4 },
{ 4269, 10, -3 },
{ 182005, 10, -4 },
{ 4269, 10, -3 },
{ 155702, 10, -4 },
{ 6895, 10, -3 },
{ 173702, 10, -4 },
{ 6895, 10, -3 },
{ 155702, 10, -4 },
{ 7801, 10, -3 },
{ 164762, 10, -4 },
{ 7801, 10, -3 },
{ 121177, 10, -4 },
{ 112536, 10, -4 },
{ 138458, 10, -4 },
{ 95254, 10, -4 },
{ 138497, 10, -4 },
{ 95215, 10, -4 },
{ 129856, 10, -4 },
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{ 121138, 10, -4 },
{ 112574, 10, -4 },
{ 129779, 10, -4 },
{ 103933, 10, -4 },
{ 147176, 10, -4 },
{ 86536, 10, -4 },
{ 187351, 10, -4 },
{ 3732, 10, -3 },
{ 17913, 10, -3 },
{ 68878, 10, -4 },
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{ 83368, 10, -4 },
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{ 12988, 10, -3 },
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{ 81154, 10, -4 },
{ 89615, 10, -4 },
{ 204825, 10, -4 },
{ 45981, 10, -4 },
{ 178498, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -35678, 10, -4 },
{ 65585, 10, -4 },
{ -65544, 10, -4 },
{ 35585, 10, -4 },
{ -30745, 10, -4 },
{ 75585, 10, -4 },
{ -40373, 10, -4 },
{ 25239, 10, -4 },
{ -75544, 10, -4 },
{ 30585, 10, -4 },
{ -44377, 10, -4 },
{ -2698, 10, -3 },
{ 65585, 10, -4 },
{ 65585, 10, -4 },
{ -65621, 10, -4 },
{ -65467, 10, -4 },
{ 44245, 10, -4 },
{ 26925, 10, -4 },
{ -55411, 10, -4 },
{ 25585, 10, -4 },
{ -1989, 10, -3 },
{ 35343, 10, -4 },
{ -989, 10, -3 },
{ 25344, 10, -4 },
{ -35545, 10, -4 },
{ 50585, 10, -4 },
{ -40478, 10, -4 },
{ 40585, 10, -4 },
{ -40611, 10, -4 },
{ 55585, 10, -4 },
{ -50478, 10, -4 },
{ 35585, 10, -4 },
{ -55544, 10, -4 },
{ 40585, 10, -4 },
{ -50611, 10, -4 },
{ 50585, 10, -4 },
{ -3534, 10, -3 },
{ 35238, 10, -4 },
{ -25131, 10, -4 },
{ 55932, 10, -4 },
{ -24923, 10, -4 },
{ 40377, 10, -4 },
{ -19785, 10, -4 },
{ 50793, 10, -4 },
{ 521, 10, -3 },
{ 10244, 10, -4 },
{ -4857, 10, -4 },
{ 2031, 10, -3 },
{ 5143, 10, -4 },
{ 1031, 10, -3 },
{ 10177, 10, -4 },
{ 5277, 10, -4 },
{ -479, 10, -3 },
{ 20243, 10, -4 },
{ -9823, 10, -4 },
{ 25277, 10, -4 },
{ 1011, 10, -3 },
{ 5344, 10, -4 },
{ -53752, 10, -4 },
{ 53685, 10, -4 },
{ -22135, 10, -4 },
{ 62131, 10, -4 },
{ -13585, 10, -4 },
{ 53914, 10, -4 },
{ -52269, 10, -4 },
{ -6161, 10, -3 },
{ 22485, 10, -4 },
{ 22485, 10, -4 },
{ 16377, 10, -4 },
{ -923, 10, -4 },
{ -7869, 10, -4 },
{ 23323, 10, -4 },
{ -16023, 10, -4 },
{ 31477, 10, -4 },
{ -6811, 10, -4 },
{ 22264, 10, -4 },
{ 4729, 10, -4 },
{ 13189, 10, -4 },
{ 15491, 10, -4 },
{ 10725, 10, -4 },
{ 2264, 10, -4 },
{ -38, 10, -4 },
{ -33887, 10, -4 },
{ 78685, 10, -4 },
{ -78685, 10, -4 },
{ 33685, 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 {
25,
25,
26,
26,
27,
28,
29,
30,
31,
32,
33,
34,
45,
45,
46,
46,
47,
47,
48,
48,
49,
50,
53,
54
},
aid2 {
27,
29,
28,
30,
31,
32,
35,
36,
33,
34,
35,
36,
51,
53,
52,
54,
49,
55,
50,
56,
51,
52,
55,
56
}
}
}
}
}
},
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 { 205, 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 8
},
{
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 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 "2021.10.14"
},
value binary '00000371E07FBC007000000000000000000000000000000000003060
C1820000000000815400001E04180800000C0C81D80032C180620082A803A4724070D204402402
0018881D3064D808203A80959180218060980008C9471888C08E980402C0401601003008058080
2C0200000000000000'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 "(6E)-4-amino-6-[[4-[4-[(2Z)-2-(8-amino-1-oxo-5,7-disulfo-2
-naphthylidene)hydrazino]-3-methyl-phenyl]-2-methyl-phenyl]hydrazono]-5-oxo-na
phthalene-1,3-disulfonic acid"
},
{
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 "(6E)-4-amino-6-[[4-[4-[(2Z)-2-(8-amino-1-oxo-5,7-disulfo-2
-naphthalenylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]
-5-oxonaphthalene-1,3-disulfonic acid"
},
{
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 "(6E)-4-amino-6-[[4-[4-[(2Z)-2-(8-amino-1-oxo
-5,7-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hy
drazinylidene]-5-oxonaphthalene-1,3-disulfonic acid"
},
{
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 "(6E)-4-amino-6-[[4-[4-[(2Z)-2-(8-amino-1-oxo-5,7-disulfona
phthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]
-5-oxonaphthalene-1,3-disulfonic acid"
},
{
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 "(6E)-4-azanyl-6-[[4-[4-[(2Z)-2-(8-azanyl-1-oxidanylidene-5
,7-disulfo-naphthalen-2-ylidene)hydrazinyl]-3-methyl-phenyl]-2-methyl-phenyl]h
ydrazinylidene]-5-oxidanylidene-naphthalene-1,3-disulfonic acid"
},
{
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 "(6E)-4-amino-6-[[4-[4-[(N'Z)-N
'-(8-amino-1-keto-5,7-disulfo-2-naphthylidene)hydrazino]-3-methyl-phenyl]-2-me
thyl-phenyl]hydrazono]-5-keto-naphthalene-1,3-disulfonic acid"
},
{
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/c1-15-11-17(3-7-21(15)37-39-23-9-5-
19-25(55(43,44)45)13-27(57(49,50)51)31(35)29(19)33(23)41)18-4-8-22(16(2)12-18)
38-40-24-10-6-20-26(56(46,47)48)14-28(58(52,53)54)32(36)30(20)34(24)42/h3-14,3
7-38H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b39-23-,4
0-24+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LIRUWPZKVZZTHC-ODXITWNISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 24, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "872.05463428"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C34H28N6O14S4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "872.9"
},
{
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(=C(C=C4S(
=O)(=O)O)S(=O)(=O)O)N)C)NN=C5C=CC6=C(C5=O)C(=C(C=C6S(=O)(=O)O)S(=O)(=O)O)N"
},
{
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=CC4=C(C3=O)C(=C(C=C
4S(=O)(=O)O)S(=O)(=O)O)N)C)N/N=C/5\C=CC6=C(C5=O)C(=C(C=C6S(=O)(=O)O)S(=O)(=O)O
)N"
},
{
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 { 386, 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 "872.05463428"
}
},
count {
heavy-atom 58,
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 1,
tautomers -1
}
}
}