PC-Compounds ::= {
{
id {
id cid 25244281
},
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,
67,
68,
69,
70,
71,
72
},
element {
o,
o,
o,
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,
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
},
charge {
{
aid 1,
value -1
},
{
aid 4,
value -1
}
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
12,
12,
13,
13,
14,
15,
15,
16,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27,
28,
28,
29,
30,
31,
31,
31,
32,
34,
34,
34,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
43
},
aid2 {
17,
33,
43,
33,
44,
44,
11,
16,
19,
22,
46,
14,
21,
24,
25,
52,
11,
14,
15,
12,
13,
17,
16,
31,
18,
17,
33,
23,
20,
35,
23,
27,
21,
34,
30,
26,
32,
45,
28,
30,
29,
32,
27,
36,
38,
29,
37,
39,
47,
48,
49,
50,
51,
53,
54,
55,
40,
56,
57,
58,
59,
60,
61,
62,
41,
63,
42,
64,
44,
65,
66,
67,
68,
69,
70,
71,
72
},
order {
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 35,
ltop 18,
lbottom 56,
right 40,
rtop 65,
rbottom 44,
parity opposite,
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,
67,
68,
69,
70,
71,
72
},
conformers {
{
x {
{ 81006, 10, -4 },
{ 9434, 10, -3 },
{ 10697, 10, -3 },
{ 131449, 10, -4 },
{ 121022, 10, -4 },
{ 67126, 10, -4 },
{ 5231, 10, -3 },
{ 81923, 10, -4 },
{ 66795, 10, -4 },
{ 84894, 10, -4 },
{ 75028, 10, -4 },
{ 72058, 10, -4 },
{ 62191, 10, -4 },
{ 87846, 10, -4 },
{ 9039, 10, -3 },
{ 59222, 10, -4 },
{ 80299, 10, -4 },
{ 97067, 10, -4 },
{ 46717, 10, -4 },
{ 97067, 10, -4 },
{ 87516, 10, -4 },
{ 46717, 10, -4 },
{ 49686, 10, -4 },
{ 75028, 10, -4 },
{ 58892, 10, -4 },
{ 37182, 10, -4 },
{ 37182, 10, -4 },
{ 71728, 10, -4 },
{ 61862, 10, -4 },
{ 84563, 10, -4 },
{ 56304, 10, -4 },
{ 49356, 10, -4 },
{ 97233, 10, -4 },
{ 105025, 10, -4 },
{ 105052, 10, -4 },
{ 29223, 10, -4 },
{ 77483, 10, -4 },
{ 29223, 10, -4 },
{ 55935, 10, -4 },
{ 114258, 10, -4 },
{ 2, 10, 0 },
{ 59946, 10, -4 },
{ 101183, 10, -4 },
{ 122243, 10, -4 },
{ 45324, 10, -4 },
{ 5847, 10, -3 },
{ 88928, 10, -4 },
{ 51292, 10, -4 },
{ 52654, 10, -4 },
{ 61316, 10, -4 },
{ 44972, 10, -4 },
{ 66811, 10, -4 },
{ 10878, 10, -3 },
{ 109959, 10, -4 },
{ 10127, 10, -3 },
{ 104295, 10, -4 },
{ 32978, 10, -4 },
{ 24289, 10, -4 },
{ 25469, 10, -4 },
{ 82553, 10, -4 },
{ 81051, 10, -4 },
{ 72412, 10, -4 },
{ 30007, 10, -4 },
{ 49773, 10, -4 },
{ 115015, 10, -4 },
{ 19216, 10, -4 },
{ 15066, 10, -4 },
{ 66108, 10, -4 },
{ 56271, 10, -4 },
{ 96662, 10, -4 },
{ 105426, 10, -4 },
{ 105704, 10, -4 }
},
y {
{ -4331, 10, -3 },
{ -4066, 10, -3 },
{ -28807, 10, -4 },
{ -7379, 10, -4 },
{ -21209, 10, -4 },
{ -12041, 10, -4 },
{ 1453, 10, -4 },
{ 1453, 10, -4 },
{ 14948, 10, -4 },
{ -15326, 10, -4 },
{ -17965, 10, -4 },
{ -275, 10, -2 },
{ -275, 10, -2 },
{ -5789, 10, -4 },
{ -23796, 10, -4 },
{ -18296, 10, -4 },
{ -33335, 10, -4 },
{ -3149, 10, -4 },
{ -6119, 10, -4 },
{ 6716, 10, -4 },
{ 9355, 10, -4 },
{ 9026, 10, -4 },
{ -15326, 10, -4 },
{ 21532, 10, -4 },
{ 21202, 10, -4 },
{ 6387, 10, -4 },
{ -3479, 10, -4 },
{ 30737, 10, -4 },
{ 30737, 10, -4 },
{ 18562, 10, -4 },
{ -35584, 10, -4 },
{ 18562, 10, -4 },
{ -31087, 10, -4 },
{ 12772, 10, -4 },
{ -9169, 10, -4 },
{ 12442, 10, -4 },
{ 38915, 10, -4 },
{ -9534, 10, -4 },
{ 38791, 10, -4 },
{ -5264, 10, -4 },
{ -5669, 10, -4 },
{ 47951, 10, -4 },
{ -47951, 10, -4 },
{ -11284, 10, -4 },
{ -19732, 10, -4 },
{ 757, 10, -4 },
{ 22965, 10, -4 },
{ -31934, 10, -4 },
{ -40596, 10, -4 },
{ -39234, 10, -4 },
{ 22946, 10, -4 },
{ 8749, 10, -4 },
{ 7838, 10, -4 },
{ 16527, 10, -4 },
{ 17706, 10, -4 },
{ -15323, 10, -4 },
{ 17376, 10, -4 },
{ 16196, 10, -4 },
{ 7508, 10, -4 },
{ 35347, 10, -4 },
{ 43986, 10, -4 },
{ 42483, 10, -4 },
{ -15684, 10, -4 },
{ 38106, 10, -4 },
{ 89, 10, -3 },
{ 482, 10, -4 },
{ -9423, 10, -4 },
{ 48637, 10, -4 },
{ 52945, 10, -4 },
{ -52194, 10, -4 },
{ -52472, 10, -4 },
{ -43709, 10, -4 }
},
style {
annotation {
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 {
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
12,
14,
15,
16,
18,
19,
19,
20,
21,
22,
22,
24,
24,
25,
25,
26,
28
},
aid2 {
11,
16,
19,
22,
14,
21,
24,
25,
11,
14,
15,
12,
17,
18,
17,
23,
20,
23,
27,
21,
30,
26,
32,
28,
30,
29,
32,
27,
29
}
}
}
}
}
},
charge -2,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 183, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 8
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07FB8000000000000000000000000000001620408100000
00000000000000018000001E00100000000C0C819E02028892C99400A80324F24C008280202122
200899213044D8082466C0B09184100861F000C8E9871080800E80000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-3-(3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxido-1
1,16-divinyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexaco
sa-1(23),2,4,6,8(26),9,11,13,15,17,19,21-dodecaen-22-yl)prop-2-enoate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-3-[11,16-bis(ethenyl)-3-methoxycarbonyl-12,17,21,26-te
tramethyl-4-oxido-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]h
exacosa-1(23),2,4,6,8(26),9,11,13,15,17,19,21-dodecaen-22-yl]-2-propenoate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-3-[11,16-bis(ethenyl)-3-methoxycarbonyl-12,17,2
1,26-tetramethyl-4-oxido-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.1<
SUP>10,13.115,18.02,6]hexacosa-1(23),2,4,6,8(26),9
,11,13,15,17,19,21-dodecaen-22-yl]prop-2-enoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-3-[11,16-bis(ethenyl)-3-methoxycarbonyl-12,17,21,26-te
tramethyl-4-oxido-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]h
exacosa-1(23),2,4,6,8(26),9,11,13,15,17,19,21-dodecaen-22-yl]prop-2-enoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-3-[11,16-bis(ethenyl)-3-methoxycarbonyl-12,17,21,26-te
tramethyl-4-oxidanidyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.0
2,6]hexacosa-1(23),2,4,6,8(26),9,11,13,15,17,19,21-dodecaen-22-yl]prop-2-enoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-3-(3-carbomethoxy-12,17,21,26-tetramethyl-4-oxido-11,1
6-divinyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-
1(23),2,4,6,8(26),9,11,13,15,17,19,21-dodecaen-22-yl)acrylate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C35H30N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28
(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(
4)23(37-27)13-26(19)36-22/h8-14,36-37,42H,1-2H2,3-7H3,(H,40,41)/p-2/b11-10+,22
-12?,23-13?,24-12?,25-14?,26-13?,27-14?,32-30?"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "KJORBXKQFZXHBW-WHWHIXRESA-L"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 48, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "584.20597001"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C35H28N4O5-2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "584.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=C(C2=CC3=C(C4=C(C(=C(C4=N3)C5=NC(=CC6=C(C(=C(N6)C=C1N2
)C=C)C)C(=C5C=CC(=O)[O-])C)C(=O)OC)[O-])C)C=C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=C(C2=CC3=C(C4=C(C(=C(C4=N3)C5=NC(=CC6=C(C(=C(N6)C=C1N2
)C=C)C)C(=C5/C=C/C(=O)[O-])C)C(=O)OC)[O-])C)C=C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 142, 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 "584.20597001"
}
},
count {
heavy-atom 44,
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 1,
tautomers -1
}
}
}