PC-Compounds ::= {
{
id {
id cid 71301417
},
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,
89,
90,
91,
92,
93,
94,
95,
96,
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98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118
},
element {
s,
s,
s,
na,
na,
na,
na,
na,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
n,
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,
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,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 4,
value 1
},
{
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
},
{
aid 22,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
9,
10,
20,
21,
22,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
39,
39,
39,
40,
40,
41,
41,
42,
43,
45,
45,
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49,
49,
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50,
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51,
52,
53,
53,
54,
54,
55,
55,
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58,
59,
60,
60,
61,
61,
62,
63,
64,
64,
65,
65,
66,
66,
67,
68,
69,
69,
70,
70,
71,
72,
73,
73,
74,
74,
75,
75,
76,
76,
77,
78,
79,
80,
81,
81,
81,
82,
82,
82
},
aid2 {
11,
12,
13,
41,
14,
15,
16,
45,
17,
18,
19,
52,
44,
48,
83,
83,
84,
84,
51,
60,
93,
26,
42,
55,
97,
28,
46,
64,
100,
31,
56,
32,
59,
69,
70,
73,
81,
109,
75,
82,
110,
71,
111,
112,
72,
113,
114,
38,
44,
49,
43,
50,
40,
47,
54,
48,
53,
42,
43,
44,
85,
46,
47,
48,
86,
56,
87,
57,
88,
52,
61,
58,
59,
89,
62,
90,
58,
63,
57,
91,
92,
62,
65,
66,
63,
94,
95,
96,
67,
68,
67,
98,
68,
99,
101,
102,
71,
74,
72,
76,
77,
78,
77,
79,
79,
103,
78,
80,
80,
104,
105,
106,
107,
108,
83,
115,
116,
84,
117,
118
},
order {
single,
double,
double,
single,
single,
double,
double,
single,
single,
double,
double,
single,
double,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
double,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 25,
ltop -1,
lbottom 26,
right 42,
rtop 44,
rbottom 41,
parity opposite,
type planar
},
planar {
left 27,
ltop -1,
lbottom 28,
right 46,
rtop 45,
rbottom 48,
parity same,
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,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118
},
conformers {
{
x {
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{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 110263, 10, -4 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
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{ 75895, 10, -4 },
{ 21515, 10, -3 },
{ 20718, 10, -3 },
{ 109846, 10, -4 },
{ 113858, 10, -4 }
},
y {
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{ 67135, 10, -4 },
{ 103116, 10, -4 },
{ 82135, 10, -4 },
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{ 2135, 10, -4 },
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{ -43316, 10, -4 },
{ 6686, 10, -3 },
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{ 82135, 10, -4 },
{ 62135, 10, -4 },
{ -12865, 10, -4 },
{ -7865, 10, -4 },
{ -22865, 10, -4 },
{ -12865, 10, -4 },
{ 61788, 10, -4 },
{ 82481, 10, -4 },
{ 52135, 10, -4 },
{ 62135, 10, -4 },
{ -27934, 10, -4 },
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{ 62135, 10, -4 },
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{ 67135, 10, -4 },
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{ 32135, 10, -4 },
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{ -53249, 10, -4 },
{ 6176, 10, -3 },
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{ 46793, 10, -4 },
{ -58216, 10, -4 },
{ 51693, 10, -4 },
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{ 50235, 10, -4 },
{ 40935, 10, -4 },
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{ 49035, 10, -4 },
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{ 35235, 10, -4 },
{ 4035, 10, -4 },
{ 19035, 10, -4 },
{ 19035, 10, -4 },
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{ -70237, 10, -4 },
{ 56427, 10, -4 },
{ 56458, 10, -4 },
{ -82129, 10, -4 },
{ -89017, 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,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
37,
37,
38,
39,
39,
40,
49,
50,
51,
51,
52,
53,
54,
55,
55,
56,
59,
60,
60,
61,
64,
64,
65,
66,
69,
69,
70,
70,
71,
72,
73,
73,
74,
75,
75,
76
},
aid2 {
38,
49,
50,
40,
54,
53,
56,
57,
52,
61,
58,
59,
62,
58,
63,
57,
62,
65,
66,
63,
67,
68,
67,
68,
71,
74,
72,
76,
77,
78,
77,
79,
79,
78,
80,
80
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 276, 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 "2021.05.07"
},
value ival 28
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 7
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 14
},
{
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 "2021.05.07"
},
value binary '00000371F07FFC306000000000000000000000000000000000003060
C1830000000000815400001E04180000000C0CC1D80430C982E20002AA03A4F24870D204402502
0018889DA874D80A6072C0D5F184210C609800D8C9871C88808E88008040241001201001008048
200240000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "pentasodium;2-[3-amino-4-[[(7E)-7-[[4-[4-[(2Z)-2-[7-[2-ami
no-4-(carboxylatomethylamino)phenyl]azo-1-oxo-3-sulfonato-2-naphthylidene]hydr
azino]-2-sulfonato-anilino]phenyl]hydrazono]-8-oxo-6-sulfonato-2-naphthyl]azo]
anilino]acetate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "pentasodium;2-[3-amino-4-[[(7E)-7-[[4-[4-[(2Z)-2-[7-[2-ami
no-4-(carboxylatomethylamino)phenyl]azo-1-oxo-3-sulfonato-2-naphthalenylidene]
hydrazinyl]-2-sulfonatoanilino]phenyl]hydrazinylidene]-8-oxo-6-sulfonato-2-nap
hthalenyl]azo]anilino]acetate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "pentasodium;2-[3-amino-4-[[(7E)-7-[[4-[4-[(2Z)-2-[7-[[2-amino-4-(carboxylatomethylamino)phenyl]diazenyl]-1-oxo-3-sulfonato
naphthalen-2-ylidene]hydrazinyl]-2-sulfonatoanilino]phenyl]hydrazinylidene]-8-
oxo-6-sulfonatonaphthalen-2-yl]diazenyl]anilino]acetate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "pentasodium;2-[3-amino-4-[[(7E)-7-[[4-[4-[(2Z)-2-[7-[[2-am
ino-4-(carboxylatomethylamino)phenyl]diazenyl]-1-oxo-3-sulfonatonaphthalen-2-y
lidene]hydrazinyl]-2-sulfonatoanilino]phenyl]hydrazinylidene]-8-oxo-6-sulfonat
onaphthalen-2-yl]diazenyl]anilino]acetate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "pentasodium;2-[[3-azanyl-4-[[(7E)-7-[[4-[[4-[(2Z)-2-[7-[[2
-azanyl-4-[(2-oxidanidyl-2-oxidanylidene-ethyl)amino]phenyl]diazenyl]-1-oxidan
ylidene-3-sulfonato-naphthalen-2-ylidene]hydrazinyl]-2-sulfonato-phenyl]amino]
phenyl]hydrazinylidene]-8-oxidanylidene-6-sulfonato-naphthalen-2-yl]diazenyl]p
henyl]amino]ethanoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "pentasodium;2-[3-amino-4-[[(7E)-7-[[4-[4-[(N'Z)-N
'-[7-[2-amino-4-(carboxylatomethylamino)phenyl]azo-1-keto-3-sulfonato-2-naphth
ylidene]hydrazino]-2-sulfonato-anilino]phenyl]hydrazono]-8-keto-6-sulfonato-2-
naphthyl]azo]anilino]acetate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C48H39N13O15S3.5Na/c49-35-19-28(51-22-43(62)63)9-
12-37(35)58-55-30-3-1-24-15-41(78(71,72)73)45(47(66)33(24)17-30)60-54-27-7-5-2
6(6-8-27)53-39-14-11-32(21-40(39)77(68,69)70)57-61-46-42(79(74,75)76)16-25-2-4
-31(18-34(25)48(46)67)56-59-38-13-10-29(20-36(38)50)52-23-44(64)65;;;;;/h1-21,
51-54,57H,22-23,49-50H2,(H,62,63)(H,64,65)(H,68,69,70)(H,71,72,73)(H,74,75,76)
;;;;;/q;5*+1/p-5/b58-55?,59-56?,60-45-,61-46+;;;;;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QKFNIEXDDYRRLM-JHVSZZQGSA-I"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1243.0947924"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C48H34N13Na5O15S3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1244.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC(=CC=C1NC2=C(C=C(C=C2)NN=C3C(=CC4=C(C3=O)C=C(C=C4)N=N
C5=C(C=C(C=C5)NCC(=O)[O-])N)S(=O)(=O)[O-])S(=O)(=O)[O-])NN=C6C(=CC7=C(C6=O)C=C
(C=C7)N=NC8=C(C=C(C=C8)NCC(=O)[O-])N)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na
+]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC(=CC=C1NC2=C(C=C(C=C2)N/N=C/3\C(=CC4=C(C3=O)C=C(C=C4)
N=NC5=C(C=C(C=C5)NCC(=O)[O-])N)S(=O)(=O)[O-])S(=O)(=O)[O-])N/N=C\6/C(=CC7=C(C6
=O)C=C(C=C7)N=NC8=C(C=C(C=C8)NCC(=O)[O-])N)S(=O)(=O)[O-].[Na+].[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 "2021.05.07"
},
value fval { 498, 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 "1243.0947924"
}
},
count {
heavy-atom 84,
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 6,
tautomers 970
}
}
}