PC-Compounds ::= {
{
id {
id cid 6092637
},
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
},
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
},
charge {
{
aid 7,
value -1
},
{
aid 8,
value -1
},
{
aid 13,
value -1
},
{
aid 14,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
4,
5,
6,
19,
19,
19,
20,
20,
20,
21,
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,
43,
43,
44,
44,
45,
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,
9,
10,
29,
8,
11,
12,
30,
13,
15,
16,
41,
14,
17,
18,
42,
37,
38,
21,
47,
71,
22,
48,
72,
31,
32,
35,
73,
74,
36,
75,
76,
27,
35,
37,
28,
36,
38,
33,
39,
34,
40,
31,
33,
32,
34,
37,
38,
59,
60,
45,
46,
41,
61,
42,
62,
45,
46,
44,
51,
53,
52,
54,
63,
64,
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,
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 21,
ltop -1,
lbottom 19,
right 31,
rtop 37,
rbottom 29,
parity opposite,
type planar
},
planar {
left 22,
ltop -1,
lbottom 20,
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
},
conformers {
{
x {
{ 145462, 10, -4 },
{ 502, 10, -2 },
{ 194424, 10, -4 },
{ 2868, 10, -3 },
{ 159123, 10, -4 },
{ 7252, 10, -3 },
{ 140462, 10, -4 },
{ 41539, 10, -4 },
{ 154123, 10, -4 },
{ 136802, 10, -4 },
{ 452, 10, -2 },
{ 5886, 10, -3 },
{ 203065, 10, -4 },
{ 2, 10, 0 },
{ 199457, 10, -4 },
{ 18939, 10, -3 },
{ 33646, 10, -4 },
{ 23713, 10, -4 },
{ 133142, 10, -4 },
{ 7252, 10, -3 },
{ 141802, 10, -4 },
{ 7252, 10, -3 },
{ 176607, 10, -4 },
{ 64078, 10, -4 },
{ 167783, 10, -4 },
{ 552, 10, -2 },
{ 167783, 10, -4 },
{ 46539, 10, -4 },
{ 150462, 10, -4 },
{ 552, 10, -2 },
{ 150462, 10, -4 },
{ 6386, 10, -3 },
{ 159123, 10, -4 },
{ 46539, 10, -4 },
{ 176722, 10, -4 },
{ 5536, 10, -3 },
{ 159123, 10, -4 },
{ 6386, 10, -3 },
{ 176722, 10, -4 },
{ 37439, 10, -4 },
{ 185783, 10, -4 },
{ 37359, 10, -4 },
{ 107161, 10, -4 },
{ 98501, 10, -4 },
{ 185783, 10, -4 },
{ 4638, 10, -3 },
{ 124482, 10, -4 },
{ 8118, 10, -3 },
{ 115821, 10, -4 },
{ 8118, 10, -3 },
{ 107161, 10, -4 },
{ 8984, 10, -3 },
{ 115821, 10, -4 },
{ 98501, 10, -4 },
{ 124482, 10, -4 },
{ 8984, 10, -3 },
{ 115821, 10, -4 },
{ 7252, 10, -3 },
{ 159123, 10, -4 },
{ 4117, 10, -3 },
{ 176651, 10, -4 },
{ 32106, 10, -4 },
{ 19114, 10, -3 },
{ 46404, 10, -4 },
{ 101792, 10, -4 },
{ 8984, 10, -3 },
{ 115821, 10, -4 },
{ 10387, 10, -3 },
{ 129851, 10, -4 },
{ 8984, 10, -3 },
{ 130042, 10, -4 },
{ 6942, 10, -3 },
{ 18194, 10, -3 },
{ 171202, 10, -4 },
{ 64149, 10, -4 },
{ 69411, 10, -4 },
{ 122021, 10, -4 },
{ 115821, 10, -4 },
{ 109621, 10, -4 },
{ 7562, 10, -3 },
{ 67151, 10, -4 },
{ 6942, 10, -3 }
},
y {
{ 49565, 10, -4 },
{ -5435, 10, -4 },
{ 46146, 10, -4 },
{ -49546, 10, -4 },
{ 15905, 10, -4 },
{ -34095, 10, -4 },
{ 58226, 10, -4 },
{ -10435, 10, -4 },
{ 54565, 10, -4 },
{ 44566, 10, -4 },
{ 3226, 10, -4 },
{ -435, 10, -4 },
{ 5118, 10, -3 },
{ -54513, 10, -4 },
{ 37506, 10, -4 },
{ 54787, 10, -4 },
{ -58226, 10, -4 },
{ -40867, 10, -4 },
{ 30905, 10, -4 },
{ -4095, 10, -4 },
{ 25905, 10, -4 },
{ -14095, 10, -4 },
{ 15559, 10, -4 },
{ -4941, 10, -3 },
{ 30905, 10, -4 },
{ -34095, 10, -4 },
{ 40905, 10, -4 },
{ -29095, 10, -4 },
{ 40905, 10, -4 },
{ -14095, 10, -4 },
{ 30905, 10, -4 },
{ -19095, 10, -4 },
{ 45905, 10, -4 },
{ -19095, 10, -4 },
{ 25558, 10, -4 },
{ -4451, 10, -3 },
{ 25905, 10, -4 },
{ -29095, 10, -4 },
{ 46252, 10, -4 },
{ -34164, 10, -4 },
{ 41113, 10, -4 },
{ -4458, 10, -3 },
{ 15905, 10, -4 },
{ 10905, 10, -4 },
{ 30697, 10, -4 },
{ -49788, 10, -4 },
{ 25905, 10, -4 },
{ 905, 10, -4 },
{ 30905, 10, -4 },
{ 10905, 10, -4 },
{ 25905, 10, -4 },
{ 15905, 10, -4 },
{ 10905, 10, -4 },
{ 905, 10, -4 },
{ 15905, 10, -4 },
{ -4095, 10, -4 },
{ 40905, 10, -4 },
{ 15905, 10, -4 },
{ 52105, 10, -4 },
{ -15995, 10, -4 },
{ 52451, 10, -4 },
{ -31002, 10, -4 },
{ 27576, 10, -4 },
{ -55988, 10, -4 },
{ 29005, 10, -4 },
{ 22105, 10, -4 },
{ 4705, 10, -4 },
{ -2195, 10, -4 },
{ 12805, 10, -4 },
{ -10295, 10, -4 },
{ 36274, 10, -4 },
{ 1274, 10, -4 },
{ 12397, 10, -4 },
{ 12521, 10, -4 },
{ -55609, 10, -4 },
{ -46248, 10, -4 },
{ 40905, 10, -4 },
{ 47105, 10, -4 },
{ 40905, 10, -4 },
{ 21274, 10, -4 },
{ 19005, 10, -4 },
{ 10536, 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,
43,
43,
44,
44,
47,
47,
48,
48,
49,
50,
53,
54
},
aid2 {
27,
35,
28,
36,
39,
40,
45,
46,
41,
42,
45,
46,
51,
53,
52,
54,
49,
55,
50,
56,
51,
52,
55,
56
}
}
}
}
}
},
charge -4,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 203, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 20
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07FBC007000000000000000000000000000000000003060
C1820000000000815400001E04180000000C0C81D80032C180620002A803A4724070D204402402
001888192064D808203A80959180218460980008C9471888C08E980002C0201200003000058040
240000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3Z)-5-amino-3-[[4-[4-[(2Z)-2-(8-amino-1-oxo-3,6-disulfona
to-2-naphthylidene)hydrazino]-3-methyl-phenyl]-2-methyl-phenyl]hydrazono]-4-ox
o-naphthalene-2,7-disulfonate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3Z)-5-amino-3-[[4-[4-[(2Z)-2-(8-amino-1-oxo-3,6-disulfona
to-2-naphthalenylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylid
ene]-4-oxonaphthalene-2,7-disulfonate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3Z)-5-amino-3-[[4-[4-[(2Z)-2-(8-amino-1-oxo
-3,6-disulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylpheny
l]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3Z)-5-amino-3-[[4-[4-[(2Z)-2-(8-amino-1-oxo-3,6-disulfona
tonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylid
ene]-4-oxonaphthalene-2,7-disulfonate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3Z)-5-azanyl-3-[[4-[4-[(2Z)-2-(8-azanyl-1-oxidanylidene-3
,6-disulfonato-naphthalen-2-ylidene)hydrazinyl]-3-methyl-phenyl]-2-methyl-phen
yl]hydrazinylidene]-4-oxidanylidene-naphthalene-2,7-disulfonate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(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 "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
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)/p-4/b39-3
1+,40-32+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "RUAZVLYSJWBVRB-UTKMUYHOSA-J"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 25, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "868.02333415"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C34H24N6O14S4-4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "868.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
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 "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 397, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "868.02333415"
}
},
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
}
}
}