PC-Compounds ::= {
{
id {
id cid 6324599
},
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,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108
},
element {
s,
s,
na,
o,
o,
o,
o,
o,
o,
o,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 3,
value 1
},
{
aid 4,
value -1
},
{
aid 7,
value -1
},
{
aid 12,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
29,
30,
30,
30,
31,
31,
31,
32,
32,
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34,
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36,
36,
37,
37,
38,
38,
38,
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39,
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40,
40,
41,
41,
42,
42,
43,
43,
45,
45,
46,
46,
47,
48,
49,
49,
50,
50,
51,
52,
53,
53,
54,
54,
55,
55,
56,
56,
57,
57,
59,
59,
59,
60,
60,
60
},
aid2 {
4,
5,
6,
47,
7,
8,
9,
48,
58,
59,
17,
24,
30,
18,
25,
31,
44,
53,
99,
15,
16,
22,
19,
26,
20,
27,
21,
28,
23,
29,
21,
33,
23,
34,
61,
36,
37,
62,
32,
63,
64,
35,
65,
66,
28,
67,
29,
68,
69,
70,
38,
71,
72,
39,
73,
74,
40,
45,
75,
76,
77,
78,
79,
80,
43,
46,
41,
81,
42,
82,
83,
84,
85,
86,
87,
88,
47,
89,
44,
90,
44,
91,
48,
92,
49,
93,
50,
94,
51,
52,
51,
95,
52,
96,
97,
98,
54,
55,
56,
100,
57,
101,
58,
102,
58,
103,
60,
104,
105,
106,
107,
108
},
order {
single,
double,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 14,
ltop 15,
lbottom 22,
right 16,
rtop 27,
rbottom 20,
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,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108
},
conformers {
{
x {
{ 115263, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 115263, 10, -4 },
{ 125263, 10, -4 },
{ 105263, 10, -4 },
{ 97942, 10, -4 },
{ 84282, 10, -4 },
{ 94282, 10, -4 },
{ 2866, 10, -3 },
{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
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{ 106603, 10, -4 },
{ 54641, 10, -4 },
{ 106603, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 106603, 10, -4 },
{ 45981, 10, -4 },
{ 106603, 10, -4 },
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{ 115263, 10, -4 },
{ 63301, 10, -4 },
{ 115263, 10, -4 },
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{ 71962, 10, -4 },
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{ 3732, 10, -3 },
{ 2, 10, 0 },
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{ 2, 10, 0 },
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{ 2, 10, 0 },
{ 2, 10, 0 },
{ 94651, 10, -4 },
{ 49272, 10, -4 },
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{ 14631, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 262, 10, -2 },
{ 2, 10, 0 },
{ 138, 10, -2 }
},
y {
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{ -675, 10, -2 },
{ -825, 10, -2 },
{ 775, 10, -2 },
{ 675, 10, -2 },
{ 675, 10, -2 },
{ -725, 10, -2 },
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{ -5884, 10, -3 },
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{ 275, 10, -2 },
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{ 275, 10, -2 },
{ 75, 10, -2 },
{ 125, 10, -2 },
{ -25, 10, -2 },
{ 225, 10, -2 },
{ -225, 10, -2 },
{ 75, 10, -2 },
{ -75, 10, -2 },
{ 125, 10, -2 },
{ 125, 10, -2 },
{ -175, 10, -2 },
{ 375, 10, -2 },
{ -375, 10, -2 },
{ 225, 10, -2 },
{ -75, 10, -2 },
{ 275, 10, -2 },
{ -175, 10, -2 },
{ 225, 10, -2 },
{ -375, 10, -2 },
{ 425, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ -475, 10, -2 },
{ 75, 10, -2 },
{ 225, 10, -2 },
{ 125, 10, -2 },
{ -325, 10, -2 },
{ 525, 10, -2 },
{ 125, 10, -2 },
{ 275, 10, -2 },
{ -525, 10, -2 },
{ 225, 10, -2 },
{ 375, 10, -2 },
{ -525, 10, -2 },
{ 575, 10, -2 },
{ -625, 10, -2 },
{ 425, 10, -2 },
{ -625, 10, -2 },
{ 525, 10, -2 },
{ -675, 10, -2 },
{ 375, 10, -2 },
{ 425, 10, -2 },
{ 425, 10, -2 },
{ 525, 10, -2 },
{ 525, 10, -2 },
{ 575, 10, -2 },
{ 725, 10, -2 },
{ 825, 10, -2 },
{ 94, 10, -2 },
{ -206, 10, -2 },
{ 43326, 10, -4 },
{ 36423, 10, -4 },
{ -38577, 10, -4 },
{ -31674, 10, -4 },
{ 256, 10, -2 },
{ -44, 10, -2 },
{ 337, 10, -2 },
{ -206, 10, -2 },
{ 21423, 10, -4 },
{ 28326, 10, -4 },
{ -4225, 10, -3 },
{ -4225, 10, -3 },
{ -25, 10, -2 },
{ -87, 10, -2 },
{ -25, 10, -2 },
{ 2869, 10, -4 },
{ 6, 10, -2 },
{ -7869, 10, -4 },
{ 13, 10, -2 },
{ 256, 10, -2 },
{ 125, 10, -2 },
{ 63, 10, -2 },
{ 125, 10, -2 },
{ -27131, 10, -4 },
{ -294, 10, -2 },
{ -37869, 10, -4 },
{ 556, 10, -2 },
{ 94, 10, -2 },
{ 337, 10, -2 },
{ -494, 10, -2 },
{ 313, 10, -2 },
{ -494, 10, -2 },
{ 394, 10, -2 },
{ -656, 10, -2 },
{ 556, 10, -2 },
{ -737, 10, -2 },
{ 244, 10, -2 },
{ 394, 10, -2 },
{ 394, 10, -2 },
{ 556, 10, -2 },
{ 556, 10, -2 },
{ 73577, 10, -4 },
{ 66674, 10, -4 },
{ 825, 10, -2 },
{ 887, 10, -2 },
{ 825, 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,
aromatic
},
aid1 {
15,
15,
17,
17,
19,
22,
22,
26,
32,
32,
35,
35,
36,
37,
40,
41,
42,
43,
45,
46,
47,
48,
49,
50,
53,
53,
54,
55,
56,
57
},
aid2 {
19,
26,
21,
28,
21,
36,
37,
28,
40,
45,
43,
46,
41,
42,
47,
44,
44,
48,
49,
50,
51,
52,
51,
52,
54,
55,
56,
57,
58,
58
}
}
}
}
}
},
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 { 161, 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 9
},
{
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 1
},
{
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 13
},
{
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 '00000371F07F38206000000000000000000000000000000000003060
C1830000000000015400001E04100000000C0CE1D80632C783C00402A00324624470C208402122
000888181E6C980C2662C4B19B863828E4D011C8E807B0C0C00E884000C0001000001080018000
200000000000000000'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 "sodium;3-[[4-[(E)-[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(
3-sulfonatophenyl)methyl]iminio]-2-methyl-cyclohexa-2,5-dien-1-ylidene]methyl]
-N-ethyl-3-methyl-anilino]methyl]benzenesulfonate"
},
{
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 "sodium;3-[[4-[(E)-[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(
3-sulfonatophenyl)methyl]iminio]-2-methyl-1-cyclohexa-2,5-dienylidene]methyl]-
N-ethyl-3-methylanilino]methyl]benzenesulfonate"
},
{
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 "sodium;3-[[4-[(E)-[4-(4-ethoxyanilino)phenyl]-[4-[e
thyl-[(3-sulfonatophenyl)methyl]azaniumylidene]-2-methylcyclohexa-2,5-dien-1-y
lidene]methyl]-N-ethyl-3-methylanilino]methyl]benzenesulfonate"
},
{
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 "sodium;3-[[4-[(E)-[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(
3-sulfonatophenyl)methyl]azaniumylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]
methyl]-N-ethyl-3-methylanilino]methyl]benzenesulfonate"
},
{
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 "sodium;3-[[[4-[(E)-[4-[(4-ethoxyphenyl)amino]phenyl]-[4-[e
thyl-[(3-sulfonatophenyl)methyl]azaniumylidene]-2-methyl-cyclohexa-2,5-dien-1-
ylidene]methyl]-3-methyl-phenyl]-ethyl-amino]methyl]benzenesulfonate"
},
{
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 "sodium;3-[[N-ethyl-4-[(E)-[4-[ethyl-(3-sulfonatobenzyl)imi
nio]-2-methyl-cyclohexa-2,5-dien-1-ylidene]-[4-(p-phenetidino)phenyl]methyl]-3
-methyl-anilino]methyl]besylate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C47H49N3O7S2.Na/c1-6-49(31-35-11-9-13-43(29-35)58
(51,52)53)40-21-25-45(33(4)27-40)47(37-15-17-38(18-16-37)48-39-19-23-42(24-20-
39)57-8-3)46-26-22-41(28-34(46)5)50(7-2)32-36-12-10-14-44(30-36)59(54,55)56;/h
9-30H,6-8,31-32H2,1-5H3,(H2,51,52,53,54,55,56);/q;+1/p-1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "RWVGQQGBQSJDQV-UHFFFAOYSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "853.28313751"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C47H48N3NaO7S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "854.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC(=C(C=C2)C(=C3C=CC(=[
N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3C)C5=CC=C(C=C5)NC6=CC=C(C=C6)OCC)C.[Na+]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC(=C(C=C2)/C(=C/3\C=CC
(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3C)/C5=CC=C(C=C5)NC6=CC=C(C=C6)OCC)C.
[Na+]"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 159, 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 "853.28313751"
}
},
count {
heavy-atom 60,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}