PC-Compounds ::= {
{
id {
id cid 45281151
},
atoms {
aid {
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3,
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6,
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84,
85,
86,
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88,
89,
90,
91,
92,
93,
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95,
96,
97,
98
},
element {
s,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
n,
n,
c,
c,
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c,
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h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 4,
value -1
},
{
aid 7,
value 1
},
{
aid 8,
value 1
}
}
},
bonds {
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1,
1,
1,
2,
3,
7,
7,
7,
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55,
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56,
57,
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53,
47,
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14,
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86,
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33,
35,
34,
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30,
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31,
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32,
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31,
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32,
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55,
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58,
59,
57,
92,
58,
93,
94,
95,
96,
97,
98
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order {
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double,
single,
double,
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single,
double,
single,
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single,
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single,
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single,
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double,
single,
single,
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single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 11,
ltop -1,
lbottom 13,
right 43,
rtop 41,
rbottom 84,
parity any,
type planar
},
planar {
left 12,
ltop -1,
lbottom 14,
right 44,
rtop 42,
rbottom 85,
parity any,
type planar
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
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3,
4,
5,
6,
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10,
11,
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66,
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72,
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75,
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79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98
},
conformers {
{
x {
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{ 0, 10, 0 },
{ 62, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
crossed,
crossed,
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
},
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8,
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9,
9,
10,
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10,
11,
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15,
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38,
39,
40,
45,
45,
46,
46,
49,
51,
53,
53,
54,
54,
55,
56
},
aid2 {
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16,
18,
17,
19,
27,
18,
20,
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43,
44,
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23,
24,
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41,
42,
49,
51,
50,
52,
50,
52,
55,
56,
57,
58,
57,
58
}
}
}
}
}
},
charge 1,
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 { 124, 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 7
},
{
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 2
},
{
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 8
},
{
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 '00000371F07FF800400000000000000000000000000162C000003C78
C182000000005801FE00001E04180000000C08C1DF043FB19F6E1802A80337777470D2806D3512
A01BD8393874D88868F2C09D91942108688802C8C9A71888C08E5000000000000000A000000000
000000000000000000'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 "N1,N4-bis[[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phe
nyl]methyleneamino]terephthalamide;4-methylbenzenesulfonate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N1,N4-bis[[4-(1-methyl-2-imidazo[1,2-a]pyridin-1-iumyl)phe
nyl]methylideneamino]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate"
},
{
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 "1-N,4-N-bis[[4-(1-methylimidazo[1,2-a]pyridi
n-1-ium-2-yl)phenyl]methylideneamino]benzene-1,4-dicarboxamide;4-methylbenzene
sulfonate"
},
{
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 "1-N,4-N-bis[[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)p
henyl]methylideneamino]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate"
},
{
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 "N1,N4-bis[[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phe
nyl]methylideneamino]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate"
},
{
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 "N,N
'-bis[[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)benzylidene]amino]terephtha
lamide;tosylate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C38H30N8O2.C7H8O3S/c1-43-33(25-45-21-5-3-7-35(43)
45)29-13-9-27(10-14-29)23-39-41-37(47)31-17-19-32(20-18-31)38(48)42-40-24-28-1
1-15-30(16-12-28)34-26-46-22-6-4-8-36(46)44(34)2;1-6-2-4-7(5-3-6)11(8,9)10/h3-
26H,1-2H3;2-5H,1H3,(H,8,9,10)/p+1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GZDVTXZHQNWUEQ-UHFFFAOYSA-O"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "803.27641255"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C45H39N8O5S+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "803.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=C2C=CC=CN2C=C1C3=CC=C(C
=C3)C=NNC(=O)C4=CC=C(C=C4)C(=O)NN=CC5=CC=C(C=C5)C6=CN7C=CC=CC7=[N+]6C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=C2C=CC=CN2C=C1C3=CC=C(C
=C3)C=NNC(=O)C4=CC=C(C=C4)C(=O)NN=CC5=CC=C(C=C5)C6=CN7C=CC=CC7=[N+]6C"
},
{
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 { 165, 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 "803.27641255"
}
},
count {
heavy-atom 59,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 0,
bond-chiral-undef 2,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}