PC-Compounds ::= {
{
id {
id cid 24970113
},
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,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87
},
element {
f,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
25,
25,
25,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29,
31,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
38,
38,
39,
39,
40,
40,
41,
41
},
aid2 {
42,
17,
19,
26,
24,
30,
13,
18,
55,
17,
20,
21,
24,
25,
69,
30,
32,
80,
11,
12,
13,
43,
14,
44,
45,
15,
46,
47,
17,
48,
16,
49,
50,
16,
51,
52,
53,
54,
19,
56,
57,
23,
59,
22,
24,
58,
60,
61,
62,
63,
64,
65,
66,
67,
68,
28,
30,
70,
27,
33,
29,
35,
34,
71,
72,
31,
73,
74,
32,
75,
76,
77,
78,
36,
79,
38,
39,
37,
81,
37,
82,
83,
40,
84,
41,
85,
42,
86,
42,
87
},
order {
single,
double,
single,
single,
double,
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,
single,
single,
single,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 6,
top 10,
bottom 17,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 3,
top 18,
bottom 23,
below 59,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 7,
top 24,
bottom 22,
below 58,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 8,
top 30,
bottom 28,
below 70,
parity counterclockwise,
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,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87
},
conformers {
{
x {
{ 132583, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 36881, 10, -4 },
{ 106603, 10, -4 },
{ 54802, 10, -4 },
{ 368, 10, -2 },
{ 45821, 10, -4 },
{ 115263, 10, -4 },
{ 106603, 10, -4 },
{ 123923, 10, -4 },
{ 115263, 10, -4 },
{ 123923, 10, -4 },
{ 3732, 10, -3 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 45981, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 5135, 10, -3 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 66592, 10, -4 },
{ 3732, 10, -3 },
{ 57101, 10, -4 },
{ 63301, 10, -4 },
{ 69501, 10, -4 },
{ 78162, 10, -4 },
{ 71962, 10, -4 },
{ 65762, 10, -4 },
{ 2556, 10, -3 },
{ 23291, 10, -4 },
{ 3176, 10, -3 },
{ 75252, 10, -4 },
{ 89282, 10, -4 },
{ 101928, 10, -4 },
{ 93957, 10, -4 },
{ 67287, 10, -4 },
{ 59316, 10, -4 },
{ 67976, 10, -4 },
{ 75947, 10, -4 },
{ 82742, 10, -4 },
{ 86728, 10, -4 },
{ 31548, 10, -4 },
{ 75252, 10, -4 },
{ 60206, 10, -4 },
{ 31419, 10, -4 },
{ 45845, 10, -4 },
{ 115263, 10, -4 },
{ 101233, 10, -4 },
{ 129292, 10, -4 },
{ 115263, 10, -4 }
},
y {
{ -9654, 10, -4 },
{ 35346, 10, -4 },
{ -9654, 10, -4 },
{ 25346, 10, -4 },
{ -9654, 10, -4 },
{ 10346, 10, -4 },
{ 20346, 10, -4 },
{ 10346, 10, -4 },
{ -9654, 10, -4 },
{ 25346, 10, -4 },
{ 35346, 10, -4 },
{ 20346, 10, -4 },
{ 20346, 10, -4 },
{ 40346, 10, -4 },
{ 25346, 10, -4 },
{ 35346, 10, -4 },
{ 25346, 10, -4 },
{ 5346, 10, -4 },
{ -4654, 10, -4 },
{ 25346, 10, -4 },
{ 10346, 10, -4 },
{ 35346, 10, -4 },
{ -9654, 10, -4 },
{ 20346, 10, -4 },
{ 5346, 10, -4 },
{ -19654, 10, -4 },
{ -24654, 10, -4 },
{ 10346, 10, -4 },
{ -19654, 10, -4 },
{ -4654, 10, -4 },
{ -24654, 10, -4 },
{ -19654, 10, -4 },
{ -24722, 10, -4 },
{ 5346, 10, -4 },
{ -35069, 10, -4 },
{ -35138, 10, -4 },
{ -40346, 10, -4 },
{ 10346, 10, -4 },
{ -4654, 10, -4 },
{ 5346, 10, -4 },
{ -9654, 10, -4 },
{ -4654, 10, -4 },
{ 19146, 10, -4 },
{ 3427, 10, -3 },
{ 41172, 10, -4 },
{ 15597, 10, -4 },
{ 15597, 10, -4 },
{ 28846, 10, -4 },
{ 45096, 10, -4 },
{ 45096, 10, -4 },
{ 26423, 10, -4 },
{ 1952, 10, -3 },
{ 41172, 10, -4 },
{ 3427, 10, -3 },
{ 7246, 10, -4 },
{ 11172, 10, -4 },
{ 427, 10, -3 },
{ 28446, 10, -4 },
{ -10854, 10, -4 },
{ 10346, 10, -4 },
{ 4146, 10, -4 },
{ 10346, 10, -4 },
{ 35346, 10, -4 },
{ 41546, 10, -4 },
{ 35346, 10, -4 },
{ -4284, 10, -4 },
{ -12754, 10, -4 },
{ -15023, 10, -4 },
{ 7246, 10, -4 },
{ 11546, 10, -4 },
{ 15096, 10, -4 },
{ 15096, 10, -4 },
{ -14904, 10, -4 },
{ -14904, 10, -4 },
{ -29403, 10, -4 },
{ -29403, 10, -4 },
{ -2548, 10, -3 },
{ -18577, 10, -4 },
{ -2156, 10, -3 },
{ -6554, 10, -4 },
{ -38106, 10, -4 },
{ -38217, 10, -4 },
{ -46546, 10, -4 },
{ 16546, 10, -4 },
{ -7754, 10, -4 },
{ 8446, 10, -4 },
{ -15854, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
19,
20,
25,
26,
26,
27,
33,
34,
34,
35,
36,
38,
39,
40,
41
},
aid2 {
48,
23,
22,
28,
27,
33,
35,
36,
38,
39,
37,
37,
40,
41,
42,
42
}
}
}
}
}
},
charge 0,
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 { 876, 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 3
},
{
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 '00000371F07FB9000000000000000000000000000000000000003060
C0000000000000014000001F00100000000D3CE1980E320683C004008802215210000208002020
000888818E08880E663284B13B973820A4D61198A80798D8A28E00000000000800000000000000
100000000000000000'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 "(3R,6S,9R,12R)-6-cyclohexyl-12-[(4-fluorophenyl)methyl]-3,
8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-
7,10,13-trione"
},
{
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 "(3R,6S,9R,12R)-6-cyclohexyl-12-[(4-fluorophenyl)methyl]-3,
8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-
7,10,13-trione"
},
{
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 "(3R,6S,9R,12R)-6-cyclohexyl-12
-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.
0]docosa-1(22),18,20-triene-7,10,13-trione"
},
{
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 "(3R,6S,9R,12R)-6-cyclohexyl-12-[(4-fluorophenyl)methyl]-3,
8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-
7,10,13-trione"
},
{
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 "(3R,6S,9R,12R)-6-cyclohexyl-12-[(4-fluorophenyl)methyl]-3,
8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-
7,10,13-trione"
},
{
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 "(3R,6S,9R,12R)-6-cyclohexyl-12-(4-fluorobenzyl)-3,8,9-trim
ethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-
trione"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C33H45FN4O4/c1-22-21-36-30(26-11-5-4-6-12-26)33(4
1)38(3)23(2)31(39)37-28(20-24-15-17-27(34)18-16-24)32(40)35-19-9-13-25-10-7-8-
14-29(25)42-22/h7-8,10,14-18,22-23,26,28,30,36H,4-6,9,11-13,19-21H2,1-3H3,(H,3
5,40)(H,37,39)/t22-,23-,28-,30+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AOGQBFWFOJRISL-SLPFSQKISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 54, 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 "580.34248409"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C33H45FN4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "580.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CNC(C(=O)N(C(C(=O)NC(C(=O)NCCCC2=CC=CC=C2O1)CC3=CC=C(C=
C3)F)C)C)C4CCCCC4"
},
{
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@@H]1CN[C@H](C(=O)N([C@@H](C(=O)N[C@@H](C(=O)NCCCC2=CC=
CC=C2O1)CC3=CC=C(C=C3)F)C)C)C4CCCCC4"
},
{
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 { 998, 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 "580.34248409"
}
},
count {
heavy-atom 42,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}