PC-Compounds ::= {
{
id {
id cid 70679363
},
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
},
element {
o,
o,
o,
o,
n,
n,
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,
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 1,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
2,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
18,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
28,
29,
29,
30,
31,
32,
32,
33,
33,
34,
36,
36,
37
},
aid2 {
2,
5,
12,
5,
17,
19,
12,
17,
20,
42,
19,
21,
43,
24,
28,
53,
24,
29,
54,
35,
36,
59,
35,
37,
13,
14,
15,
17,
38,
16,
39,
18,
40,
18,
19,
41,
22,
23,
26,
27,
32,
44,
33,
45,
25,
46,
30,
31,
30,
47,
31,
48,
29,
49,
50,
51,
52,
55,
56,
34,
57,
34,
58,
35,
37,
60,
61
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 1,
top 5,
bottom 13,
below 14,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 12,
top 15,
bottom 17,
below 38,
parity any,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 82788, 10, -4 },
{ 87788, 10, -4 },
{ 105109, 10, -4 },
{ 61808, 10, -4 },
{ 92788, 10, -4 },
{ 113769, 10, -4 },
{ 70468, 10, -4 },
{ 34782, 10, -4 },
{ 26691, 10, -4 },
{ 149455, 10, -4 },
{ 157546, 10, -4 },
{ 87788, 10, -4 },
{ 96448, 10, -4 },
{ 79128, 10, -4 },
{ 96448, 10, -4 },
{ 79128, 10, -4 },
{ 105109, 10, -4 },
{ 87788, 10, -4 },
{ 70468, 10, -4 },
{ 122429, 10, -4 },
{ 61808, 10, -4 },
{ 13109, 10, -3 },
{ 122429, 10, -4 },
{ 35827, 10, -4 },
{ 44487, 10, -4 },
{ 53147, 10, -4 },
{ 61808, 10, -4 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ 44487, 10, -4 },
{ 53147, 10, -4 },
{ 13975, 10, -3 },
{ 13109, 10, -3 },
{ 13975, 10, -3 },
{ 14841, 10, -3 },
{ 159237, 10, -4 },
{ 164237, 10, -4 },
{ 96448, 10, -4 },
{ 73759, 10, -4 },
{ 101818, 10, -4 },
{ 87788, 10, -4 },
{ 113769, 10, -4 },
{ 75837, 10, -4 },
{ 13109, 10, -3 },
{ 11706, 10, -3 },
{ 41026, 10, -4 },
{ 53147, 10, -4 },
{ 67177, 10, -4 },
{ 19336, 10, -4 },
{ 26916, 10, -4 },
{ 15851, 10, -4 },
{ 14984, 10, -4 },
{ 39389, 10, -4 },
{ 25402, 10, -4 },
{ 39118, 10, -4 },
{ 53147, 10, -4 },
{ 145119, 10, -4 },
{ 13109, 10, -3 },
{ 144848, 10, -4 },
{ 161759, 10, -4 },
{ 170403, 10, -4 }
},
y {
{ 2616, 10, -3 },
{ 34826, 10, -4 },
{ 275, 10, -2 },
{ 25, 10, -2 },
{ 2616, 10, -3 },
{ 125, 10, -2 },
{ -125, 10, -2 },
{ -42445, 10, -4 },
{ -28433, 10, -4 },
{ 42445, 10, -4 },
{ 28433, 10, -4 },
{ 175, 10, -2 },
{ 125, 10, -2 },
{ 125, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ 175, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ 175, 10, -2 },
{ -175, 10, -2 },
{ 125, 10, -2 },
{ 275, 10, -2 },
{ -325, 10, -2 },
{ -275, 10, -2 },
{ -125, 10, -2 },
{ -275, 10, -2 },
{ -44524, 10, -4 },
{ -35864, 10, -4 },
{ -175, 10, -2 },
{ -325, 10, -2 },
{ 175, 10, -2 },
{ 325, 10, -2 },
{ 275, 10, -2 },
{ 325, 10, -2 },
{ 44524, 10, -4 },
{ 35864, 10, -4 },
{ 187, 10, -2 },
{ 156, 10, -2 },
{ -6, 10, -2 },
{ -87, 10, -2 },
{ 63, 10, -2 },
{ -156, 10, -2 },
{ 63, 10, -2 },
{ 306, 10, -2 },
{ -35877, 10, -4 },
{ -63, 10, -2 },
{ -306, 10, -2 },
{ -47046, 10, -4 },
{ -50421, 10, -4 },
{ -31257, 10, -4 },
{ -39508, 10, -4 },
{ -46594, 10, -4 },
{ -22368, 10, -4 },
{ -144, 10, -2 },
{ -387, 10, -2 },
{ 144, 10, -2 },
{ 387, 10, -2 },
{ 46594, 10, -4 },
{ 50188, 10, -4 },
{ 35216, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
11,
11,
12,
13,
20,
20,
21,
21,
22,
23,
25,
25,
26,
27,
32,
33,
36
},
aid2 {
35,
36,
35,
37,
14,
17,
22,
23,
26,
27,
32,
33,
30,
31,
30,
31,
34,
34,
37
}
}
}
}
}
},
charge 1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 968, 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 "2021.05.07"
},
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 "2021.05.07"
},
value ival 5
},
{
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 6
},
{
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 '00000371E07BB80000000000000000000000162C580162C000003060
8000000000000001F400001E00140400000D0CC19B043DD096D9F000A9023777770082802DB112
A029C9A13874D8886CBEC0D9919430086AF402C8C9A71080000E08000000000000001000000000
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'-(4-imidazolidin-2-ylphenyl)-N4
'-[4-(1H-imidazol-2-yl)phenyl]spiro[2-oxa-1-oxonia-3-azabicyclo[1.1.0]butane-4
,3'-cyclohexa-1,5-diene]-1',4'-dicarboxamide"
},
{
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'-[4-(2-imidazolidinyl)phenyl]-N4
'-[4-(1H-imidazol-2-yl)phenyl]spiro[2-oxa-1-oxonia-3-azabicyclo[1.1.0]butane-4
,3'-cyclohexa-1,5-diene]-1',4'-dicarboxamide"
},
{
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-imidazolidin-2-ylphenyl)-4-N&ap
os;-[4-(1H-imidazol-2-yl)phenyl]spiro[2-oxa-1-oxonia-3-azabicyclo[1.1.0
]butane-4,3'-cyclohexa-1,5-diene]-1',4'-dicarboxamide"
},
{
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-imidazolidin-2-ylphenyl)-4-N
'-[4-(1H-imidazol-2-yl)phenyl]spiro[2-oxa-1-oxonia-3-azabicyclo[1.1.0]butane-4
,3'-cyclohexa-1,5-diene]-1',4'-dicarboxamide"
},
{
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'-(4-imidazolidin-2-ylphenyl)-N4
'-[4-(1H-imidazol-2-yl)phenyl]spiro[2-oxa-1-oxonia-3-azabicyclo[1.1.0]butane-4
,3'-cyclohexa-1,5-diene]-1',4'-dicarboxamide"
},
{
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-(4-imidazolidin-2-ylphenyl)-N
'-[4-(1H-imidazol-2-yl)phenyl]spiro[2-oxa-1-oxonia-3-azabicyclo[1.1.0]butane-4
,3'-cyclohexa-1,5-diene]-1',4'-dicarboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H23N7O4/c34-24(31-19-6-1-16(2-7-19)22-27-11-12
-28-22)18-5-10-21(26(15-18)33-36-37(26)33)25(35)32-20-8-3-17(4-9-20)23-29-13-1
4-30-23/h1-10,13-15,21-22,27-28H,11-12H2,(H2-,29,30,31,32,34,35)/p+1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YWCKJPVJKROSEB-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 "498.18897727"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H24N7O4+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "498.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CNC(N1)C2=CC=C(C=C2)NC(=O)C3=CC4(C(C=C3)C(=O)NC5=CC=C(C=
C5)C6=NC=CN6)N7[O+]4O7"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CNC(N1)C2=CC=C(C=C2)NC(=O)C3=CC4(C(C=C3)C(=O)NC5=CC=C(C=
C5)C6=NC=CN6)N7[O+]4O7"
},
{
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 { 13, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "498.18897727"
}
},
count {
heavy-atom 37,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}