PC-Compounds ::= {
{
id {
id cid 11973204
},
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
},
element {
o,
o,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
3,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
9,
10,
10,
11,
12,
12,
13,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
25,
26,
26,
27,
27,
28,
29,
29,
30,
31,
31,
31,
32,
32,
33,
33,
35,
35,
35,
36,
36,
36
},
aid2 {
11,
34,
36,
8,
10,
37,
9,
12,
13,
18,
44,
14,
23,
8,
9,
11,
16,
17,
14,
19,
15,
13,
20,
22,
21,
25,
26,
38,
39,
40,
41,
42,
43,
24,
31,
27,
45,
29,
46,
28,
47,
30,
48,
24,
35,
49,
32,
50,
33,
51,
28,
52,
53,
30,
54,
55,
56,
57,
58,
34,
59,
34,
60,
61,
62,
63,
64,
65,
66
},
order {
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 7,
ltop 9,
lbottom 11,
right 8,
rtop 3,
rbottom 16,
parity same,
type planar
},
planar {
left 18,
ltop 5,
lbottom 31,
right 24,
rtop 23,
rbottom 49,
parity same,
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
},
conformers {
{
x {
{ 2052, 10, -3 },
{ 2918, 10, -3 },
{ 55161, 10, -4 },
{ 2918, 10, -3 },
{ 46501, 10, -4 },
{ 72482, 10, -4 },
{ 37841, 10, -4 },
{ 46501, 10, -4 },
{ 37841, 10, -4 },
{ 63821, 10, -4 },
{ 2918, 10, -3 },
{ 2918, 10, -3 },
{ 37841, 10, -4 },
{ 72482, 10, -4 },
{ 2918, 10, -3 },
{ 46501, 10, -4 },
{ 47841, 10, -4 },
{ 55161, 10, -4 },
{ 63661, 10, -4 },
{ 2008, 10, -3 },
{ 81582, 10, -4 },
{ 38001, 10, -4 },
{ 63821, 10, -4 },
{ 63821, 10, -4 },
{ 37841, 10, -4 },
{ 2052, 10, -3 },
{ 72641, 10, -4 },
{ 81662, 10, -4 },
{ 2, 10, 0 },
{ 29021, 10, -4 },
{ 55161, 10, -4 },
{ 37841, 10, -4 },
{ 2052, 10, -3 },
{ 2918, 10, -3 },
{ 53821, 10, -4 },
{ 2052, 10, -3 },
{ 55161, 10, -4 },
{ 40301, 10, -4 },
{ 46501, 10, -4 },
{ 52701, 10, -4 },
{ 47841, 10, -4 },
{ 54041, 10, -4 },
{ 47841, 10, -4 },
{ 46501, 10, -4 },
{ 58256, 10, -4 },
{ 14747, 10, -4 },
{ 86915, 10, -4 },
{ 43406, 10, -4 },
{ 69191, 10, -4 },
{ 4321, 10, -3 },
{ 15151, 10, -4 },
{ 72617, 10, -4 },
{ 87043, 10, -4 },
{ 14619, 10, -4 },
{ 29045, 10, -4 },
{ 61361, 10, -4 },
{ 55161, 10, -4 },
{ 48961, 10, -4 },
{ 4321, 10, -3 },
{ 15151, 10, -4 },
{ 53822, 10, -4 },
{ 47621, 10, -4 },
{ 53821, 10, -4 },
{ 1742, 10, -3 },
{ 15151, 10, -4 },
{ 2362, 10, -3 }
},
y {
{ 2154, 10, -4 },
{ -42846, 10, -4 },
{ 2154, 10, -4 },
{ 17154, 10, -4 },
{ 27154, 10, -4 },
{ 12154, 10, -4 },
{ 2154, 10, -4 },
{ -2846, 10, -4 },
{ 12154, 10, -4 },
{ -2846, 10, -4 },
{ -2846, 10, -4 },
{ 27154, 10, -4 },
{ 32154, 10, -4 },
{ 2154, 10, -4 },
{ -12846, 10, -4 },
{ -12846, 10, -4 },
{ 12154, 10, -4 },
{ 32154, 10, -4 },
{ -13261, 10, -4 },
{ 32222, 10, -4 },
{ -2915, 10, -4 },
{ 42569, 10, -4 },
{ 17154, 10, -4 },
{ 27154, 10, -4 },
{ -17846, 10, -4 },
{ -17846, 10, -4 },
{ -18539, 10, -4 },
{ -13331, 10, -4 },
{ 42638, 10, -4 },
{ 47846, 10, -4 },
{ 42154, 10, -4 },
{ -27846, 10, -4 },
{ -27846, 10, -4 },
{ -32846, 10, -4 },
{ 17154, 10, -4 },
{ -47846, 10, -4 },
{ 8354, 10, -4 },
{ -12846, 10, -4 },
{ -19046, 10, -4 },
{ -12846, 10, -4 },
{ 5954, 10, -4 },
{ 12154, 10, -4 },
{ 18354, 10, -4 },
{ 20954, 10, -4 },
{ -16299, 10, -4 },
{ 2906, 10, -3 },
{ 247, 10, -4 },
{ 45606, 10, -4 },
{ 30254, 10, -4 },
{ -14746, 10, -4 },
{ -14746, 10, -4 },
{ -24739, 10, -4 },
{ -1641, 10, -3 },
{ 45717, 10, -4 },
{ 54046, 10, -4 },
{ 42154, 10, -4 },
{ 48354, 10, -4 },
{ 42154, 10, -4 },
{ -30946, 10, -4 },
{ -30946, 10, -4 },
{ 23354, 10, -4 },
{ 17154, 10, -4 },
{ 10954, 10, -4 },
{ -42477, 10, -4 },
{ -50946, 10, -4 },
{ -53216, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
12,
12,
13,
14,
15,
15,
19,
20,
21,
22,
25,
26,
27,
29,
32,
33
},
aid2 {
14,
19,
13,
20,
22,
21,
25,
26,
27,
29,
28,
30,
32,
33,
28,
30,
34,
34
}
}
}
}
}
},
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 { 91, 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 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 3
},
{
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 '00000371E07BB0000000000000000000000000000000000000003060
C0000000000000015000001E00100000000C0C81980232C682C00400A803A47244008208002522
00088801367CD80C6632C4B59B94312864D011C8E9C798CCA0CE20000000000000204000000000
000040000000000000'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 "(4-methoxyphenyl)-[(4E,15Z)-3,5,14,16-tetramethyl-2,6,13,1
7-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,15,18,20-decaen-4-yl
]methanone"
},
{
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 "(4-methoxyphenyl)-[(4E,15Z)-3,5,14,16-tetramethyl-2,6,13,1
7-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,15,18,20-decaen-4-yl
]methanone"
},
{
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 "(4-methoxyphenyl)-[(4E,15Z)-3,5,14,16-tetram
ethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,1
1,13,15,18,20-decaen-4-yl]methanone"
},
{
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 "(4-methoxyphenyl)-[(4E,15Z)-3,5,14,16-tetramethyl-2,6,13,1
7-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,15,18,20-decaen-4-yl
]methanone"
},
{
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 "(4-methoxyphenyl)-[(4E,15Z)-3,5,14,16-tetramethyl-2,6,13,1
7-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,15,18,20-decaen-4-yl
]methanone"
},
{
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 "(4-methoxyphenyl)-[(4E,15Z)-3,5,14,16-tetramethyl-2,6,13,1
7-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,15,18,20-decaen-4-yl
]methanone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C30H30N4O2/c1-19-18-20(2)32-26-11-7-9-13-28(26)34
-22(4)29(30(35)23-14-16-24(36-5)17-15-23)21(3)33-27-12-8-6-10-25(27)31-19/h6-1
8,31,34H,1-5H3/b19-18-,29-22+,32-20?,33-21?"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BDLOBUDBXIGKRC-UAPWREHUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 63, 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 "478.23687621"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C30H30N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "478.6"
},
{
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(=NC2=CC=CC=C2NC(=C(C(=NC3=CC=CC=C3N1)C)C(=O)C4=CC=C
(C=C4)OC)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 "C/C/1=C/C(=NC2=CC=CC=C2N/C(=C(\C(=NC3=CC=CC=C3N1)C)/C(=O)C
4=CC=C(C=C4)OC)/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 { 751, 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 "478.23687621"
}
},
count {
heavy-atom 36,
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 1,
tautomers -1
}
}
}