PC-Compounds ::= {
{
id {
id cid 54713170
},
atoms {
aid {
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2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
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86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101
},
element {
o,
o,
o,
o,
o,
o,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
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c,
c,
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c,
c,
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c,
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c,
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c,
c,
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c,
c,
c,
c,
c,
c,
c,
c,
h,
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h,
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h,
h,
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h,
h,
h,
h,
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h,
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h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 2,
value -1
},
{
aid 8,
value 1
}
}
},
bonds {
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1,
2,
3,
3,
4,
4,
5,
6,
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7,
7,
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8,
8,
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54,
54,
55,
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56,
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57,
57,
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53,
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56,
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11,
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30,
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35,
18,
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52,
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61,
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29,
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44,
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34,
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37,
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41,
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48,
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49,
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54,
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55,
89,
58,
91,
58,
92,
93,
94,
95,
96,
97,
98,
99
},
order {
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single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
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single,
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single,
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single,
single,
single,
single,
double,
single,
single,
single,
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double,
single,
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single,
double,
single,
single,
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single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 33,
ltop 18,
lbottom 66,
right 34,
rtop 67,
rbottom 24,
parity opposite,
type planar
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
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84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101
},
conformers {
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{ 91361, 10, -4 },
{ 0, 10, 0 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
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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 {
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7,
8,
8,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
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31,
32,
32,
35,
36,
38,
39,
41,
42,
44,
47,
50,
51,
54,
55
},
aid2 {
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20,
22,
24,
13,
17,
14,
21,
15,
30,
19,
31,
27,
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23,
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37,
49,
41,
46,
46,
48,
49,
54,
55,
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 { 117, 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 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 3
},
{
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 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 "2021.10.14"
},
value binary '00000371F07F38000000000000000000000000000001600000003C60
C1830000000000F1FC00001E00000800000C0C819E0432CEF30C1200A80324F24C008280202522
2008D8213C6CD80827F6C2959384714865E011C8D98798E8F48EE0008340001A0000C001068000
340000000000000000'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 "3-carboxy-1-[(3-carboxy-2-hydroxy-1-naphthyl)methyl]naphth
alen-2-olate;2-[(E)-2-(2,5-dimethyl-1-phenyl-pyrrol-3-yl)vinyl]-N,N,1-trimethy
l-quinolin-1-ium-6-amine"
},
{
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 "3-carboxy-1-[(3-carboxy-2-hydroxy-1-naphthalenyl)methyl]-2
-naphthalenolate;2-[(E)-2-(2,5-dimethyl-1-phenyl-3-pyrrolyl)ethenyl]-N,N,1-tri
methyl-6-quinolin-1-iumamine"
},
{
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 "3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]na
phthalen-2-olate;2-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N,1-trimethylquinolin-1-ium-6-amine"
},
{
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 "3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]na
phthalen-2-olate;2-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N,1-tri
methylquinolin-1-ium-6-amine"
},
{
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 "3-carboxy-1-[(3-carboxy-2-oxidanyl-naphthalen-1-yl)methyl]
naphthalen-2-olate;2-[(E)-2-(2,5-dimethyl-1-phenyl-pyrrol-3-yl)ethenyl]-N,N,1-
trimethyl-quinolin-1-ium-6-amine"
},
{
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 "3-carboxy-1-[(3-carboxy-2-hydroxy-1-naphthyl)methyl]naphth
alen-2-olate;[2-[(E)-2-(2,5-dimethyl-1-phenyl-pyrrol-3-yl)vinyl]-1-methyl-quin
olin-1-ium-6-yl]-dimethyl-amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C26H28N3.C23H16O6/c1-19-17-21(20(2)29(19)24-9-7-6
-8-10-24)11-13-23-14-12-22-18-25(27(3)4)15-16-26(22)28(23)5;24-20-16(14-7-3-1-
5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h6-18H
,1-5H3;1-10,24-25H,11H2,(H,26,27)(H,28,29)/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 "ZFWFZMYQXOKWIY-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 "769.31518610"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C49H43N3O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "769.9"
},
{
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(N1C2=CC=CC=C2)C)C=CC3=[N+](C4=C(C=C3)C=C(C=C4)N(
C)C)C.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)[O-])O)C(=O)O"
},
{
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(N1C2=CC=CC=C2)C)/C=C/C3=[N+](C4=C(C=C3)C=C(C=C4)
N(C)C)C.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)[O-])O)C(=O)O"
},
{
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 { 13, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "769.31518610"
}
},
count {
heavy-atom 58,
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
}
}
}