PC-Compounds ::= {
{
id {
id cid 44575539
},
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,
73,
74
},
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,
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
31,
31,
32,
32,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
38
},
aid2 {
18,
21,
26,
9,
14,
15,
9,
19,
26,
10,
20,
27,
10,
22,
51,
8,
10,
11,
12,
9,
13,
16,
39,
40,
15,
41,
42,
17,
20,
19,
43,
44,
17,
18,
45,
46,
47,
22,
24,
23,
21,
48,
49,
50,
25,
28,
29,
31,
30,
52,
32,
53,
30,
54,
34,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
33,
65,
33,
66,
67,
35,
68,
36,
69,
37,
70,
38,
71,
72,
73,
74
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 10,
bottom 11,
below 12,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 9,
bottom 13,
below 16,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 3,
top 4,
bottom 8,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 5,
top 6,
bottom 7,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 17,
bottom 18,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 1,
top 21,
bottom 14,
below 48,
parity counterclockwise,
type tetrahedral
},
planar {
left 34,
ltop 26,
lbottom 68,
right 35,
rtop 69,
rbottom 36,
parity opposite,
type planar
},
planar {
left 36,
ltop 35,
lbottom 70,
right 37,
rtop 71,
rbottom 38,
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,
73,
74
},
conformers {
{
x {
{ 83379, 10, -4 },
{ 60485, 10, -4 },
{ 69787, 10, -4 },
{ 55409, 10, -4 },
{ 85898, 10, -4 },
{ 67165, 10, -4 },
{ 74787, 10, -4 },
{ 65778, 10, -4 },
{ 63552, 10, -4 },
{ 75726, 10, -4 },
{ 78274, 10, -4 },
{ 83797, 10, -4 },
{ 55838, 10, -4 },
{ 79787, 10, -4 },
{ 76049, 10, -4 },
{ 57082, 10, -4 },
{ 86022, 10, -4 },
{ 84126, 10, -4 },
{ 50046, 10, -4 },
{ 90876, 10, -4 },
{ 92388, 10, -4 },
{ 5778, 10, -3 },
{ 96135, 10, -4 },
{ 47418, 10, -4 },
{ 101055, 10, -4 },
{ 53167, 10, -4 },
{ 90172, 10, -4 },
{ 96727, 10, -4 },
{ 98022, 10, -4 },
{ 103702, 10, -4 },
{ 48863, 10, -4 },
{ 3836, 10, -3 },
{ 39087, 10, -4 },
{ 43606, 10, -4 },
{ 41364, 10, -4 },
{ 31803, 10, -4 },
{ 29561, 10, -4 },
{ 2, 10, 0 },
{ 61661, 10, -4 },
{ 77498, 10, -4 },
{ 82812, 10, -4 },
{ 83647, 10, -4 },
{ 50054, 10, -4 },
{ 57012, 10, -4 },
{ 88234, 10, -4 },
{ 82232, 10, -4 },
{ 78304, 10, -4 },
{ 90569, 10, -4 },
{ 45834, 10, -4 },
{ 451, 10, -2 },
{ 67652, 10, -4 },
{ 97623, 10, -4 },
{ 47074, 10, -4 },
{ 105456, 10, -4 },
{ 84566, 10, -4 },
{ 92821, 10, -4 },
{ 95777, 10, -4 },
{ 102313, 10, -4 },
{ 99417, 10, -4 },
{ 91141, 10, -4 },
{ 92899, 10, -4 },
{ 101514, 10, -4 },
{ 103144, 10, -4 },
{ 109671, 10, -4 },
{ 4935, 10, -3 },
{ 32805, 10, -4 },
{ 33951, 10, -4 },
{ 39068, 10, -4 },
{ 45901, 10, -4 },
{ 27265, 10, -4 },
{ 34098, 10, -4 },
{ 21817, 10, -4 },
{ 14072, 10, -4 },
{ 18183, 10, -4 }
},
y {
{ 22576, 10, -4 },
{ 18037, 10, -4 },
{ 3595, 10, -4 },
{ 1477, 10, -4 },
{ -30598, 10, -4 },
{ -3462, 10, -3 },
{ -18312, 10, -4 },
{ -13973, 10, -4 },
{ -4224, 10, -4 },
{ -28686, 10, -4 },
{ -11121, 10, -4 },
{ -13973, 10, -4 },
{ -14096, 10, -4 },
{ 3595, 10, -4 },
{ -1371, 10, -4 },
{ -19707, 10, -4 },
{ -4224, 10, -4 },
{ 12604, 10, -4 },
{ -4589, 10, -4 },
{ -21524, 10, -4 },
{ 18238, 10, -4 },
{ -301, 10, -2 },
{ -126, 10, -3 },
{ -14775, 10, -4 },
{ -18795, 10, -4 },
{ 11223, 10, -4 },
{ -39639, 10, -4 },
{ 27247, 10, -4 },
{ 9975, 10, -4 },
{ -8594, 10, -4 },
{ -36281, 10, -4 },
{ -20748, 10, -4 },
{ -31574, 10, -4 },
{ 14154, 10, -4 },
{ 23899, 10, -4 },
{ 2683, 10, -3 },
{ 36576, 10, -4 },
{ 39507, 10, -4 },
{ 4063, 10, -4 },
{ -36999, 10, -4 },
{ -15346, 10, -4 },
{ -8026, 10, -4 },
{ -16331, 10, -4 },
{ -20184, 10, -4 },
{ 4546, 10, -4 },
{ -1829, 10, -4 },
{ 4404, 10, -4 },
{ 706, 10, -3 },
{ -4, 10, -3 },
{ -8327, 10, -4 },
{ -408, 10, -2 },
{ 4759, 10, -4 },
{ -8584, 10, -4 },
{ -23161, 10, -4 },
{ -42289, 10, -4 },
{ -45244, 10, -4 },
{ -3699, 10, -3 },
{ 24557, 10, -4 },
{ 32833, 10, -4 },
{ 29937, 10, -4 },
{ 6483, 10, -4 },
{ 4852, 10, -4 },
{ 13468, 10, -4 },
{ -692, 10, -3 },
{ -42462, 10, -4 },
{ -17993, 10, -4 },
{ -35046, 10, -4 },
{ 9929, 10, -4 },
{ 28124, 10, -4 },
{ 22605, 10, -4 },
{ 408, 10, -2 },
{ 45434, 10, -4 },
{ 41324, 10, -4 },
{ 33579, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
9,
10,
12,
12,
14,
16,
16,
17,
18,
20,
22,
23,
24,
25,
31,
32
},
aid2 {
11,
13,
39,
40,
17,
20,
45,
22,
24,
23,
48,
25,
31,
30,
32,
30,
33,
33
}
}
}
}
}
},
charge 0,
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 107, 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 "2021.05.07"
},
value ival 5
},
{
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 1
},
{
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 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 "2021.05.07"
},
value binary '00000371F07FB000000000000000000000001200000162C000003C78
8100058B000058B14000001E00100000000E7CE1980633C083C004008802255250008200002102
000888800864C88A2022C091918720086ED703D8C9A790D0F30F80000040001200000000008000
240000000000000000'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 "(2E,4E)-1-[(2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran
-2-yl]-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.01
6,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]hexa-2,4-dien-1-one"
},
{
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 "(2E,4E)-1-[(2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyl-2-oxi
ranyl]-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.01
6,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]-1-hexa-2,4-dienone"
},
{
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 "(2E,4E)-1-[(2S,6R,14R,2
2R,25S)-25-[(2R)-3,3-dimethyloxiran-2-yl]-15-methyl-1,3,1
3,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]he
xa-2,4-dien-1-one"
},
{
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 "(2E,4E)-1-[(2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran
-2-yl]-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.01
6,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]hexa-2,4-dien-1-one"
},
{
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 "(2E,4E)-1-[(2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran
-2-yl]-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.01
6,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]hexa-2,4-dien-1-one"
},
{
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 "(2E,4E)-1-[(2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran
-2-yl]-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.01
6,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]hexa-2,4-dien-1-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C32H36N4O2/c1-5-6-7-15-24(37)35-18-16-31-21-12-8-
9-13-22(21)33-28-32(31)17-19-36(29(31)35)26(27-30(2,3)38-27)20-11-10-14-23(25(
20)32)34(28)4/h5-15,26-29,33H,16-19H2,1-4H3/b6-5+,15-7+/t26-,27+,28+,29+,31-,3
2-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XZFSMUXVAYCHFO-RPCCRITPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 49, 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 "508.28382640"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C32H36N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "508.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC=CC=CC(=O)N1CCC23C1N4CCC25C(NC6=CC=CC=C36)N(C7=CC=CC(=C5
7)C4C8C(O8)(C)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C/C=C/C=C/C(=O)N1CC[C@]23[C@H]1N4CC[C@]25[C@H](NC6=CC=CC=C
36)N(C7=CC=CC(=C57)[C@H]4[C@@H]8C(O8)(C)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 "2021.05.07"
},
value fval { 514, 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 "508.28382640"
}
},
count {
heavy-atom 38,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}