PC-Compounds ::= {
{
id {
id cid 5904246
},
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,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
32,
33,
34,
35,
36,
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 {
7,
11,
12,
29,
8,
13,
14,
30,
9,
15,
16,
41,
10,
17,
18,
42,
37,
38,
83,
84,
85,
86,
21,
31,
22,
32,
47,
71,
48,
72,
35,
73,
74,
36,
75,
76,
27,
35,
37,
28,
36,
38,
33,
39,
34,
40,
31,
33,
32,
34,
37,
38,
59,
60,
43,
44,
41,
61,
42,
62,
43,
44,
63,
64,
46,
51,
53,
52,
54,
49,
55,
50,
56,
51,
57,
52,
58,
65,
66,
55,
67,
56,
68,
69,
70,
77,
78,
79,
80,
81,
82
},
order {
single,
double,
double,
single,
single,
double,
double,
single,
single,
double,
double,
single,
single,
double,
double,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
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,
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 19,
ltop -1,
lbottom 21,
right 31,
rtop 37,
rbottom 29,
parity opposite,
type planar
},
planar {
left 20,
ltop -1,
lbottom 22,
right 32,
rtop 38,
rbottom 30,
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 {
{ 50223, 10, -4 },
{ 145486, 10, -4 },
{ 28703, 10, -4 },
{ 194448, 10, -4 },
{ 72544, 10, -4 },
{ 159146, 10, -4 },
{ 41563, 10, -4 },
{ 140486, 10, -4 },
{ 20024, 10, -4 },
{ 203089, 10, -4 },
{ 45223, 10, -4 },
{ 58884, 10, -4 },
{ 154146, 10, -4 },
{ 136826, 10, -4 },
{ 3367, 10, -3 },
{ 23737, 10, -4 },
{ 199481, 10, -4 },
{ 189414, 10, -4 },
{ 72544, 10, -4 },
{ 141826, 10, -4 },
{ 72544, 10, -4 },
{ 133166, 10, -4 },
{ 64102, 10, -4 },
{ 17663, 10, -3 },
{ 55223, 10, -4 },
{ 167807, 10, -4 },
{ 46563, 10, -4 },
{ 167807, 10, -4 },
{ 55223, 10, -4 },
{ 150486, 10, -4 },
{ 63884, 10, -4 },
{ 150486, 10, -4 },
{ 46563, 10, -4 },
{ 159146, 10, -4 },
{ 55384, 10, -4 },
{ 176746, 10, -4 },
{ 63884, 10, -4 },
{ 159146, 10, -4 },
{ 37463, 10, -4 },
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{ 37383, 10, -4 },
{ 185807, 10, -4 },
{ 46404, 10, -4 },
{ 185807, 10, -4 },
{ 98525, 10, -4 },
{ 107185, 10, -4 },
{ 81204, 10, -4 },
{ 124505, 10, -4 },
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{ 124505, 10, -4 },
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{ 115845, 10, -4 },
{ 41194, 10, -4 },
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{ 109645, 10, -4 },
{ 36194, 10, -4 },
{ 143586, 10, -4 },
{ 2, 10, 0 },
{ 20847, 10, -3 }
},
y {
{ -6876, 10, -4 },
{ 48124, 10, -4 },
{ -50987, 10, -4 },
{ 44705, 10, -4 },
{ -35536, 10, -4 },
{ 14464, 10, -4 },
{ -11876, 10, -4 },
{ 56784, 10, -4 },
{ -55954, 10, -4 },
{ 49739, 10, -4 },
{ 1784, 10, -4 },
{ -1876, 10, -4 },
{ 53124, 10, -4 },
{ 43125, 10, -4 },
{ -59667, 10, -4 },
{ -42308, 10, -4 },
{ 36064, 10, -4 },
{ 53346, 10, -4 },
{ -15536, 10, -4 },
{ 24464, 10, -4 },
{ -5536, 10, -4 },
{ 29464, 10, -4 },
{ -50851, 10, -4 },
{ 14118, 10, -4 },
{ -35536, 10, -4 },
{ 29464, 10, -4 },
{ -30536, 10, -4 },
{ 39464, 10, -4 },
{ -15536, 10, -4 },
{ 39464, 10, -4 },
{ -20536, 10, -4 },
{ 29464, 10, -4 },
{ -20536, 10, -4 },
{ 44464, 10, -4 },
{ -45951, 10, -4 },
{ 24117, 10, -4 },
{ -30536, 10, -4 },
{ 24464, 10, -4 },
{ -35605, 10, -4 },
{ 4481, 10, -3 },
{ -46021, 10, -4 },
{ 39672, 10, -4 },
{ -51229, 10, -4 },
{ 29256, 10, -4 },
{ 9464, 10, -4 },
{ 14464, 10, -4 },
{ -536, 10, -4 },
{ 24464, 10, -4 },
{ 9464, 10, -4 },
{ 29464, 10, -4 },
{ 14464, 10, -4 },
{ 24464, 10, -4 },
{ -536, 10, -4 },
{ 9464, 10, -4 },
{ -5536, 10, -4 },
{ 14464, 10, -4 },
{ 14464, 10, -4 },
{ 39464, 10, -4 },
{ -17436, 10, -4 },
{ 50664, 10, -4 },
{ -32443, 10, -4 },
{ 5101, 10, -3 },
{ -57429, 10, -4 },
{ 26135, 10, -4 },
{ 20664, 10, -4 },
{ 27564, 10, -4 },
{ -3636, 10, -4 },
{ 3264, 10, -4 },
{ -11736, 10, -4 },
{ 11364, 10, -4 },
{ -167, 10, -4 },
{ 34833, 10, -4 },
{ -5705, 10, -3 },
{ -47689, 10, -4 },
{ 10956, 10, -4 },
{ 1108, 10, -3 },
{ 19833, 10, -4 },
{ 17564, 10, -4 },
{ 9094, 10, -4 },
{ 39464, 10, -4 },
{ 45664, 10, -4 },
{ 39464, 10, -4 },
{ -8776, 10, -4 },
{ 62154, 10, -4 },
{ -62154, 10, -4 },
{ 46659, 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,
35,
36,
39,
40,
41,
42,
45,
45,
46,
46,
47,
47,
48,
48,
49,
50,
53,
54
},
aid2 {
27,
35,
28,
36,
39,
40,
43,
44,
41,
42,
43,
44,
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 { 208, 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
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 "(3Z)-5-amino-3-[[4-[4-[(2Z)-2-(8-amino-1-oxo-3,6-disulfo-2
-naphthylidene)hydrazino]-3-methyl-phenyl]-2-methyl-phenyl]hydrazono]-4-oxo-na
phthalene-2,7-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 "(3Z)-5-amino-3-[[4-[4-[(2Z)-2-(8-amino-1-oxo-3,6-disulfo-2
-naphthalenylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]
-4-oxonaphthalene-2,7-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 "(3Z)-5-amino-3-[[4-[4-[(2Z)-2-(8-amino-1-oxo
-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hy
drazinylidene]-4-oxonaphthalene-2,7-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 "(3Z)-5-amino-3-[[4-[4-[(2Z)-2-(8-amino-1-oxo-3,6-disulfona
phthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]
-4-oxonaphthalene-2,7-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 "(3Z)-5-azanyl-3-[[4-[4-[(2Z)-2-(8-azanyl-1-oxidanylidene-3
,6-disulfo-naphthalen-2-ylidene)hydrazinyl]-3-methyl-phenyl]-2-methyl-phenyl]h
ydrazinylidene]-4-oxidanylidene-naphthalene-2,7-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 "(3Z)-5-amino-3-[[4-[4-[(N'Z)-N
'-(8-amino-1-keto-3,6-disulfo-2-naphthylidene)hydrazino]-3-methyl-phenyl]-2-me
thyl-phenyl]hydrazono]-4-keto-naphthalene-2,7-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/c1-15-7-17(3-5-25(15)37-39-31-27(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)3
8-40-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-24(36)30(20)34(32)42/h3-14,3
7-38H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b39-31+,4
0-32+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "RUAZVLYSJWBVRB-UTKMUYHOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 29, 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(=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"
},
{
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"
},
{
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
}
}
}