PC-Compounds ::= {
{
id {
id cid 56603498
},
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
},
element {
s,
o,
o,
o,
o,
o,
o,
o,
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,
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 2,
value -1
},
{
aid 4,
value -1
},
{
aid 6,
value -1
},
{
aid 10,
value 1
},
{
aid 12,
value 1
},
{
aid 13,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
3,
4,
5,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
13,
14,
14,
14,
14,
15,
15,
16,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25,
26,
26,
27,
28,
29,
29,
30,
31,
31,
32,
32,
33,
33,
33,
34,
34,
34,
35,
37,
37,
38,
38,
38,
39,
39,
40,
40,
41,
42,
43,
43,
43
},
aid2 {
6,
7,
8,
37,
12,
12,
13,
13,
16,
17,
23,
27,
29,
33,
27,
30,
34,
35,
36,
15,
16,
18,
19,
17,
20,
21,
22,
44,
45,
46,
47,
48,
49,
24,
50,
26,
51,
25,
52,
53,
54,
55,
25,
56,
57,
28,
58,
28,
59,
30,
31,
32,
35,
60,
36,
61,
62,
63,
64,
65,
66,
67,
36,
39,
40,
41,
42,
43,
41,
68,
42,
69,
70,
71,
72,
73,
74
},
order {
single,
double,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 16,
ltop 9,
lbottom 14,
right 21,
rtop 51,
rbottom 26,
parity opposite,
type planar
},
planar {
left 26,
ltop 21,
lbottom 58,
right 28,
rtop 59,
rbottom 27,
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
},
conformers {
{
x {
{ 52974, 10, -4 },
{ 866, 10, -3 },
{ 0, 10, 0 },
{ 866, 10, -3 },
{ 0, 10, 0 },
{ 52974, 10, -4 },
{ 62974, 10, -4 },
{ 42974, 10, -4 },
{ 89826, 10, -4 },
{ 44103, 10, -4 },
{ 44103, 10, -4 },
{ 866, 10, -3 },
{ 866, 10, -3 },
{ 75888, 10, -4 },
{ 83258, 10, -4 },
{ 79939, 10, -4 },
{ 91919, 10, -4 },
{ 69184, 10, -4 },
{ 6676, 10, -3 },
{ 83258, 10, -4 },
{ 74939, 10, -4 },
{ 100579, 10, -4 },
{ 96505, 10, -4 },
{ 91919, 10, -4 },
{ 100579, 10, -4 },
{ 64939, 10, -4 },
{ 49939, 10, -4 },
{ 59939, 10, -4 },
{ 34641, 10, -4 },
{ 34641, 10, -4 },
{ 25981, 10, -4 },
{ 25981, 10, -4 },
{ 4721, 10, -3 },
{ 4721, 10, -3 },
{ 1732, 10, -3 },
{ 1732, 10, -3 },
{ 52974, 10, -4 },
{ 52974, 10, -4 },
{ 44314, 10, -4 },
{ 61634, 10, -4 },
{ 44314, 10, -4 },
{ 61634, 10, -4 },
{ 52974, 10, -4 },
{ 64584, 10, -4 },
{ 65027, 10, -4 },
{ 73784, 10, -4 },
{ 69291, 10, -4 },
{ 611, 10, -2 },
{ 64228, 10, -4 },
{ 77889, 10, -4 },
{ 78039, 10, -4 },
{ 105948, 10, -4 },
{ 10112, 10, -3 },
{ 100646, 10, -4 },
{ 9189, 10, -3 },
{ 91919, 10, -4 },
{ 105948, 10, -4 },
{ 61839, 10, -4 },
{ 63039, 10, -4 },
{ 25981, 10, -4 },
{ 25981, 10, -4 },
{ 41317, 10, -4 },
{ 49136, 10, -4 },
{ 53103, 10, -4 },
{ 53103, 10, -4 },
{ 49136, 10, -4 },
{ 41317, 10, -4 },
{ 38944, 10, -4 },
{ 67004, 10, -4 },
{ 38944, 10, -4 },
{ 67004, 10, -4 },
{ 46774, 10, -4 },
{ 52974, 10, -4 },
{ 59174, 10, -4 }
},
y {
{ 462, 10, -2 },
{ 110449, 10, -4 },
{ 125449, 10, -4 },
{ 150449, 10, -4 },
{ 135449, 10, -4 },
{ 562, 10, -2 },
{ 462, 10, -2 },
{ 462, 10, -2 },
{ 112098, 10, -4 },
{ 122401, 10, -4 },
{ 138496, 10, -4 },
{ 120449, 10, -4 },
{ 140449, 10, -4 },
{ 10405, 10, -3 },
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{ 113128, 10, -4 },
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{ 9663, 10, -3 },
{ 108133, 10, -4 },
{ 87379, 10, -4 },
{ 121788, 10, -4 },
{ 97379, 10, -4 },
{ 119541, 10, -4 },
{ 82379, 10, -4 },
{ 87379, 10, -4 },
{ 121788, 10, -4 },
{ 130449, 10, -4 },
{ 130449, 10, -4 },
{ 125449, 10, -4 },
{ 135449, 10, -4 },
{ 120449, 10, -4 },
{ 140449, 10, -4 },
{ 112896, 10, -4 },
{ 148001, 10, -4 },
{ 125449, 10, -4 },
{ 135449, 10, -4 },
{ 362, 10, -2 },
{ 162, 10, -2 },
{ 312, 10, -2 },
{ 312, 10, -2 },
{ 212, 10, -2 },
{ 212, 10, -2 },
{ 62, 10, -2 },
{ 100787, 10, -4 },
{ 9203, 10, -3 },
{ 92474, 10, -4 },
{ 113793, 10, -4 },
{ 110665, 10, -4 },
{ 102474, 10, -4 },
{ 84279, 10, -4 },
{ 127158, 10, -4 },
{ 100479, 10, -4 },
{ 1154, 10, -2 },
{ 124155, 10, -4 },
{ 123681, 10, -4 },
{ 76179, 10, -4 },
{ 84279, 10, -4 },
{ 116419, 10, -4 },
{ 135818, 10, -4 },
{ 114249, 10, -4 },
{ 146649, 10, -4 },
{ 11097, 10, -3 },
{ 107003, 10, -4 },
{ 114822, 10, -4 },
{ 146075, 10, -4 },
{ 153894, 10, -4 },
{ 149927, 10, -4 },
{ 343, 10, -2 },
{ 343, 10, -2 },
{ 181, 10, -2 },
{ 181, 10, -2 },
{ 62, 10, -2 },
{ 0, 10, 0 },
{ 62, 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
},
aid1 {
10,
10,
11,
11,
15,
15,
17,
20,
22,
24,
29,
29,
30,
31,
32,
35,
37,
37,
38,
38,
39,
40
},
aid2 {
27,
29,
27,
30,
17,
20,
22,
24,
25,
25,
30,
31,
32,
35,
36,
36,
39,
40,
41,
42,
41,
42
}
}
}
}
}
},
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 { 975, 10, 0 }
},
{
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 8
},
{
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 0
},
{
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 2
},
{
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 '00000371E07BB800400000000000000000000000000162C000003060
C000000000005801F400001C04040000000E08815F0433D1B71C5002A10326626770C2806D2112
A029D83838749A8868A2C0D9D1942408688082C8C8271080C00F90008000040200202001000008
040040000000000000'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 "1,3-dimethyl-5,6-dinitro-2-[(E,3E)-3-(1,3,3-trimethylindol
in-2-ylidene)prop-1-enyl]benzimidazol-3-ium;4-methylbenzenesulfonate"
},
{
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 "1,3-dimethyl-5,6-dinitro-2-[(E,3E)-3-(1,3,3-trimethyl-2-in
dolylidene)prop-1-enyl]benzimidazol-3-ium;4-methylbenzenesulfonate"
},
{
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 "1,3-dimethyl-5,6-dinitro-2-[(E,3E)-3-(1,3,3-
trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium;4-methylbenzenesulfona
te"
},
{
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 "1,3-dimethyl-5,6-dinitro-2-[(E,3E)-3-(1,3,3-trimethylindol
-2-ylidene)prop-1-enyl]benzimidazol-3-ium;4-methylbenzenesulfonate"
},
{
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 "1,3-dimethyl-5,6-dinitro-2-[(E,3E)-3-(1,3,3-trimethylindol
-2-ylidene)prop-1-enyl]benzimidazol-3-ium;4-methylbenzenesulfonate"
},
{
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 "1,3-dimethyl-5,6-dinitro-2-[(E,3E)-3-(1,3,3-trimethylindol
in-2-ylidene)prop-1-enyl]benzimidazol-3-ium;tosylate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H24N5O4.C7H8O3S/c1-23(2)15-9-6-7-10-16(15)24(3
)21(23)11-8-12-22-25(4)17-13-19(27(29)30)20(28(31)32)14-18(17)26(22)5;1-6-2-4-
7(5-3-6)11(8,9)10/h6-14H,1-5H3;2-5H,1H3,(H,8,9,10)/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 "MYQXDERWPVRDCS-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 "605.19441952"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C30H31N5O7S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "605.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1(C2=CC=CC=C2N(C1=CC=CC3=[N+
](C4=CC(=C(C=C4N3C)[N+](=O)[O-])[N+](=O)[O-])C)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC=C(C=C1)S(=O)(=O)[O-].CC\1(C2=CC=CC=C2N(/C1=C/C=C/C3
=[N+](C4=CC(=C(C=C4N3C)[N+](=O)[O-])[N+](=O)[O-])C)C)C"
},
{
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 { 169, 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 "605.19441952"
}
},
count {
heavy-atom 43,
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 2,
tautomers -1
}
}
}