PC-Compounds ::= {
{
id {
id cid 71301437
},
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
},
element {
cr,
cl,
cl,
s,
s,
na,
na,
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,
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 6,
value 1
},
{
aid 7,
value 1
},
{
aid 17,
value -1
},
{
aid 23,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
1,
2,
3,
4,
4,
4,
4,
5,
5,
5,
5,
8,
9,
9,
10,
10,
11,
12,
17,
18,
19,
19,
19,
20,
21,
21,
21,
22,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
30,
30,
31,
32,
33,
33,
34,
35,
36,
36,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44,
45,
45,
46,
46,
47,
48,
48,
50,
51,
51,
52,
53,
53,
54,
54,
55,
56,
56,
57,
58,
59,
59,
60
},
aid2 {
8,
9,
10,
11,
12,
55,
57,
8,
13,
14,
25,
15,
16,
24,
49,
61,
27,
62,
28,
63,
26,
33,
23,
23,
20,
34,
68,
31,
22,
35,
73,
37,
47,
83,
84,
29,
30,
29,
31,
34,
36,
35,
38,
64,
32,
40,
32,
41,
37,
42,
39,
45,
44,
65,
46,
48,
66,
43,
53,
47,
67,
50,
69,
52,
70,
44,
54,
71,
49,
72,
51,
55,
50,
49,
74,
75,
52,
57,
76,
56,
77,
58,
78,
59,
58,
79,
60,
80,
60,
81,
82
},
order {
complex,
complex,
complex,
complex,
complex,
single,
single,
single,
double,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
double,
single,
double,
single,
double,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 20,
ltop -1,
lbottom 19,
right 31,
rtop 32,
rbottom 26,
parity opposite,
type planar
},
planar {
left 22,
ltop -1,
lbottom 21,
right 37,
rtop 46,
rbottom 33,
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
},
conformers {
{
x {
{ 8, 10, -1 },
{ 24, 10, -1 },
{ 4, 10, 0 },
{ 4, 10, 0 },
{ 28571, 10, -4 },
{ 56, 10, -1 },
{ 72, 10, -1 },
{ 24, 10, -1 },
{ 4, 10, 0 },
{ 8, 10, -1 },
{ 45, 10, -1 },
{ 17143, 10, -4 },
{ 4, 10, 0 },
{ 56, 10, -1 },
{ 5714, 10, -4 },
{ 17143, 10, -4 },
{ 72, 10, -1 },
{ 56, 10, -1 },
{ 4, 10, 0 },
{ 51429, 10, -4 },
{ 5714, 10, -4 },
{ 5, 10, -1 },
{ 74286, 10, -4 },
{ 28571, 10, -4 },
{ 72, 10, -1 },
{ 46667, 10, -4 },
{ 56, 10, -1 },
{ 1, 10, 0 },
{ 56, 10, -1 },
{ 72, 10, -1 },
{ 55, 10, -1 },
{ 6, 10, 0 },
{ 15, 10, -1 },
{ 5, 10, 0 },
{ 8, 10, -1 },
{ 51429, 10, -4 },
{ 6667, 10, -4 },
{ 24, 10, -1 },
{ 72, 10, -1 },
{ 73333, 10, -4 },
{ 65, 10, -1 },
{ 28571, 10, -4 },
{ 62857, 10, -4 },
{ 51429, 10, -4 },
{ 3, 10, 0 },
{ 8, 10, -1 },
{ 75, 10, -1 },
{ 17143, 10, -4 },
{ 4, 10, 0 },
{ 62857, 10, -4 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 74286, 10, -4 },
{ 62857, 10, -4 },
{ 8, 10, -1 },
{ 74286, 10, -4 },
{ 35, 10, -1 },
{ 66667, 10, -4 },
{ 24, 10, -1 },
{ 33333, 10, -4 },
{ 4, 10, 0 },
{ 4, 10, 0 },
{ 5714, 10, -4 },
{ 50406, 10, -4 },
{ 45031, 10, -4 },
{ 3036, 10, -3 },
{ 66902, 10, -4 },
{ 7, 10, 0 },
{ 71414, 10, -4 },
{ 31274, 10, -4 },
{ 49982, 10, -4 },
{ 34869, 10, -4 },
{ 24, 10, -1 },
{ 13768, 10, -4 },
{ 60936, 10, -4 },
{ 3127, 10, -3 },
{ 80721, 10, -4 },
{ 56427, 10, -4 },
{ 80654, 10, -4 },
{ 66135, 10, -4 },
{ 29245, 10, -4 },
{ 39502, 10, -4 },
{ 13333, 10, -4 },
{ 4, 10, 0 }
},
y {
{ 0, 10, 0 },
{ 0, 10, 0 },
{ -1, 10, 1 },
{ 0, 10, 0 },
{ -178, 10, -1 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ -235, 10, -2 },
{ -1835, 10, -2 },
{ -1635, 10, -2 },
{ -835, 10, -2 },
{ -1015, 10, -2 },
{ -215, 10, -2 },
{ -18, 10, -1 },
{ -2035, 10, -2 },
{ -2015, 10, -2 },
{ -118, 10, -1 },
{ -1215, 10, -2 },
{ -1235, 10, -2 },
{ -1035, 10, -2 },
{ -1035, 10, -2 },
{ -835, 10, -2 },
{ -98, 10, -1 },
{ -198, 10, -1 },
{ -2, 10, 0 },
{ -635, 10, -2 },
{ -1635, 10, -2 },
{ -1435, 10, -2 },
{ -415, 10, -2 },
{ -38, 10, -1 },
{ -815, 10, -2 },
{ -615, 10, -2 },
{ -815, 10, -2 },
{ -1435, 10, -2 },
{ -1235, 10, -2 },
{ -1815, 10, -2 },
{ -635, 10, -2 },
{ -1615, 10, -2 },
{ -1615, 10, -2 },
{ -58, 10, -1 },
{ -78, 10, -1 },
{ -98, 10, -1 },
{ -178, 10, -1 },
{ -2015, 10, -2 },
{ -1415, 10, -2 },
{ -435, 10, -2 },
{ -8, 10, 0 },
{ -1815, 10, -2 },
{ -158, 10, -1 },
{ -1015, 10, -2 },
{ -615, 10, -2 },
{ -78, 10, -1 },
{ -18, 10, 0 },
{ -198, 10, -1 },
{ -235, 10, -2 },
{ -2, 10, 1 },
{ -8, 10, 0 },
{ -2235, 10, -2 },
{ -415, 10, -2 },
{ -58, 10, -1 },
{ -435, 10, -2 },
{ -2035, 10, -2 },
{ -1835, 10, -2 },
{ -38294, 10, -4 },
{ -1807, 10, -2 },
{ -160439, 10, -4 },
{ -58458, 10, -4 },
{ -1415, 10, -2 },
{ -77346, 10, -4 },
{ -103854, 10, -4 },
{ -207783, 10, -4 },
{ -137273, 10, -4 },
{ -1215, 10, -2 },
{ -186994, 10, -4 },
{ -107655, 10, -4 },
{ -76496, 10, -4 },
{ -179604, 10, -4 },
{ -198478, 10, -4 },
{ -201007, 10, -4 },
{ -229925, 10, -4 },
{ -3775, 10, -3 },
{ -56124, 10, -4 },
{ -2235, 10, -2 },
{ -2215, 10, -2 }
},
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
},
aid1 {
27,
27,
28,
28,
30,
30,
32,
34,
35,
36,
38,
39,
39,
40,
41,
43,
43,
45,
46,
46,
47,
48,
51,
53,
54,
55,
56,
57,
59
},
aid2 {
34,
36,
35,
38,
32,
40,
41,
39,
45,
44,
48,
43,
53,
47,
50,
44,
54,
49,
51,
55,
50,
49,
57,
56,
58,
59,
58,
60,
60
}
}
}
}
}
},
charge 2,
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 { 19, 10, 2 }
},
{
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 16
},
{
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 6
},
{
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 1
},
{
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 '00000371E07FBC306600008000000000000000000000000000003060
C1830400000040C15400001E061C4800000C0E81D82030C7C0724282A903A4724370D204102027
00388819276EDA0A26B293979380700464D81108D98798C8B08EA880116020131000510022C040
262000000000000000'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 "disodium;chromium;3-[(2Z)-2-(5,8-dichloro-2-oxo-1-naphthyl
idene)hydrazino]-4-hydroxy-benzenesulfonamide;(4Z)-4-[(2-hydroxy-1-naphthyl)hy
drazono]-7-nitro-3-oxo-naphthalene-1-sulfonic acid"
},
{
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 "disodium;chromium;3-[(2Z)-2-(5,8-dichloro-2-oxo-1-naphthal
enylidene)hydrazinyl]-4-hydroxybenzenesulfonamide;(4Z)-4-[(2-hydroxy-1-naphtha
lenyl)hydrazinylidene]-7-nitro-3-oxo-1-naphthalenesulfonic acid"
},
{
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 "disodium;chromium;3-[(2Z)-2-(5,8-dichloro-2-oxonaph
thalen-1-ylidene)hydrazinyl]-4-hydroxybenzenesulfonamide;(4Z)-4-[(2-hyd
roxynaphthalen-1-yl)hydrazinylidene]-7-nitro-3-oxonaphthalene-1-sulfonic acid"
},
{
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 "disodium;chromium;3-[(2Z)-2-(5,8-dichloro-2-oxonaphthalen-
1-ylidene)hydrazinyl]-4-hydroxybenzenesulfonamide;(4Z)-4-[(2-hydroxynaphthalen
-1-yl)hydrazinylidene]-7-nitro-3-oxonaphthalene-1-sulfonic acid"
},
{
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 "disodium;3-[(2Z)-2-[5,8-bis(chloranyl)-2-oxidanylidene-nap
hthalen-1-ylidene]hydrazinyl]-4-oxidanyl-benzenesulfonamide;chromium;(4Z)-7-ni
tro-3-oxidanylidene-4-[(2-oxidanylnaphthalen-1-yl)hydrazinylidene]naphthalene-
1-sulfonic acid"
},
{
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 "disodium;chromium;3-[(N'Z)-N
'-(5,8-dichloro-2-keto-1-naphthylidene)hydrazino]-4-hydroxy-benzenesulfonamide
;(4Z)-4-[(2-hydroxy-1-naphthyl)hydrazono]-3-keto-7-nitro-naphthalene-1-sulfoni
c acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H13N3O7S.C16H11Cl2N3O4S.Cr.2Na/c24-16-8-5-11-3
-1-2-4-13(11)19(16)21-22-20-14-7-6-12(23(26)27)9-15(14)18(10-17(20)25)31(28,29
)30;17-10-3-4-11(18)15-9(10)2-6-14(23)16(15)21-20-12-7-8(26(19,24)25)1-5-13(12
)22;;;/h1-10,21,24H,(H,28,29,30);1-7,20,22H,(H2,19,24,25);;;/q;;;2*+1/b22-20-;
21-16+;;;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QZEPVAPDRXKHHH-NQAYFHJJSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "947.952197"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C36H24Cl2CrN6Na2O11S2+2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "949.6"
},
{
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=C2C(=C1)C=CC(=C2NN=C3C4=C(C=C(C=C4)[N+](=O)[O-])C(=C
C3=O)S(=O)(=O)O)O.C1=CC(=C(C=C1S(=O)(=O)N)NN=C2C(=O)C=CC3=C(C=CC(=C32)Cl)Cl)O.
[Na+].[Na+].[Cr]"
},
{
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=C2C(=C1)C=CC(=C2N/N=C\3/C4=C(C=C(C=C4)[N+](=O)[O-])C
(=CC3=O)S(=O)(=O)O)O.C1=CC(=C(C=C1S(=O)(=O)N)N/N=C/2\C(=O)C=CC3=C(C=CC(=C32)Cl
)Cl)O.[Na+].[Na+].[Cr]"
},
{
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 { 301, 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 "947.952197"
}
},
count {
heavy-atom 60,
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 143
}
}
}