PC-Compounds ::= {
{
id {
id cid 5282330
},
atoms {
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element {
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h,
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h,
h,
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}
},
bonds {
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3,
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6,
6,
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17,
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24,
27,
27,
28,
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29,
29,
30,
30,
31,
32,
33,
33,
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34,
35,
35,
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37,
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38,
39,
40
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aid2 {
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15,
41,
14,
16,
42,
13,
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21,
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22,
21,
25,
22,
26,
25,
26,
11,
13,
23,
12,
14,
24,
15,
27,
16,
28,
19,
21,
33,
20,
22,
34,
25,
35,
26,
36,
29,
43,
30,
44,
31,
45,
32,
46,
31,
47,
32,
48,
49,
50,
37,
51,
38,
52,
39,
53,
40,
54,
39,
55,
40,
56,
57,
58
},
order {
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single,
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single,
single,
double,
single,
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double,
single,
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double,
single,
single,
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single,
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single,
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single,
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single,
single,
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single,
single,
single
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
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45,
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48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
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},
conformers {
{
x {
{ 65618, 10, -4 },
{ 54009, 10, -4 },
{ 48074, 10, -4 },
{ 82646, 10, -4 },
{ 48849, 10, -4 },
{ 77228, 10, -4 },
{ 65618, 10, -4 },
{ 82646, 10, -4 },
{ 60716, 10, -4 },
{ 36981, 10, -4 },
{ 71294, 10, -4 },
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{ 57408, 10, -4 },
{ 45799, 10, -4 },
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{ 93224, 10, -4 },
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{ 70778, 10, -4 },
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{ 55427, 10, -4 },
{ 28491, 10, -4 },
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{ 28491, 10, -4 },
{ 60716, 10, -4 },
{ 2, 10, 0 },
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{ 2, 10, 0 },
{ 102255, 10, -4 },
{ 55909, 10, -4 },
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{ 8223, 10, -3 },
{ 116837, 10, -4 },
{ 58202, 10, -4 },
{ 117246, 10, -4 },
{ 74462, 10, -4 }
},
y {
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{ 318, 10, -4 },
{ -15935, 10, -4 },
{ -16452, 10, -4 },
{ 17862, 10, -4 },
{ 318, 10, -4 },
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{ -8776, 10, -4 },
{ 50282, 10, -4 },
{ 7999, 10, -4 },
{ 49865, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
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aromatic,
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aromatic,
aromatic
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20,
23,
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27,
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30,
31,
32,
31,
32,
37,
38,
39,
40,
39,
40
}
}
}
}
}
},
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 { 847, 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 6
},
{
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 2
},
{
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 0
},
{
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 '00000371E07FC000000000000000000000000000000162C58B003060
C180000000005801FE00001C00100000000C00811B0031B0DEC99000A00222626400828029A100
A00999202044988828E2C09991842008688002C8C8271080800E80000000001000000000000000
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 "2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19
.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),2
2,24,26,28,30(37),31,33,35-nonadecaene"
},
{
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 "2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19
.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),2
2,24,26,28,30(37),31,33,35-nonadecaene"
},
{
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 "2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10
SUP>.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22
,24,26,28,30(37),31,33,35-nonadecaene"
},
{
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 "2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19
.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),2
2,24,26,28,30(37),31,33,35-nonadecaene"
},
{
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 "2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19
.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),2
2,24,26,28,30(37),31,33,35-nonadecaene"
},
{
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 "2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19
.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),2
2,24,26,28,30(37),31,33,35-nonadecaene"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C32H18N8/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-1
3-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-1
9(20)27(34-29)37-25/h1-16H,(H2,33,34,35,36,37,38,39,40)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "IEQIEDJGQAUEQZ-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 64, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "514.16544261"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C32H18N8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "514.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C2C(=C1)C3=NC4=C5C=CC=CC5=C(N4)N=C6C7=CC=CC=C7C(=N6)
N=C8C9=CC=CC=C9C(=N8)N=C2N3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C2C(=C1)C3=NC4=C5C=CC=CC5=C(N4)N=C6C7=CC=CC=C7C(=N6)
N=C8C9=CC=CC=C9C(=N8)N=C2N3"
},
{
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 { 109, 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 "514.16544261"
}
},
count {
heavy-atom 40,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 4
}
}
}