PC-Compounds ::= {
{
id {
id cid 44201684
},
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
},
element {
f,
o,
o,
o,
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
21,
21,
22,
23,
23,
23,
25,
25,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
41,
42,
42,
43,
43,
44
},
aid2 {
40,
16,
20,
15,
20,
24,
28,
82,
11,
15,
60,
23,
24,
66,
13,
14,
15,
45,
12,
17,
20,
46,
16,
18,
47,
19,
48,
49,
21,
50,
51,
24,
52,
53,
54,
55,
25,
56,
57,
26,
58,
59,
22,
61,
62,
22,
63,
64,
27,
28,
65,
30,
31,
32,
33,
29,
67,
68,
69,
70,
38,
39,
34,
71,
35,
72,
36,
73,
37,
74,
40,
75,
40,
76,
41,
77,
41,
78,
42,
79,
43,
80,
81,
44,
83,
44,
84,
85
},
order {
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 13,
top 14,
bottom 15,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 12,
top 20,
bottom 17,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 7,
top 16,
bottom 18,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 8,
top 27,
bottom 28,
below 65,
parity clockwise,
type tetrahedral
},
planar {
left 21,
ltop 13,
lbottom 63,
right 22,
rtop 64,
rbottom 19,
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,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85
},
conformers {
{
x {
{ 2, 10, 0 },
{ 62426, 10, -4 },
{ 99904, 10, -4 },
{ 74674, 10, -4 },
{ 112939, 10, -4 },
{ 136725, 10, -4 },
{ 84157, 10, -4 },
{ 125203, 10, -4 },
{ 98816, 10, -4 },
{ 57944, 10, -4 },
{ 79157, 10, -4 },
{ 60532, 10, -4 },
{ 95173, 10, -4 },
{ 108479, 10, -4 },
{ 93816, 10, -4 },
{ 69498, 10, -4 },
{ 48284, 10, -4 },
{ 85244, 10, -4 },
{ 69192, 10, -4 },
{ 65015, 10, -4 },
{ 86512, 10, -4 },
{ 77852, 10, -4 },
{ 132265, 10, -4 },
{ 11554, 10, -3 },
{ 41213, 10, -4 },
{ 81418, 10, -4 },
{ 141927, 10, -4 },
{ 129663, 10, -4 },
{ 148989, 10, -4 },
{ 31554, 10, -4 },
{ 43801, 10, -4 },
{ 87505, 10, -4 },
{ 71503, 10, -4 },
{ 24483, 10, -4 },
{ 3673, 10, -3 },
{ 83678, 10, -4 },
{ 67676, 10, -4 },
{ 158652, 10, -4 },
{ 146388, 10, -4 },
{ 27071, 10, -4 },
{ 73764, 10, -4 },
{ 165713, 10, -4 },
{ 153449, 10, -4 },
{ 163112, 10, -4 },
{ 103066, 10, -4 },
{ 5356, 10, -3 },
{ 85344, 10, -4 },
{ 54332, 10, -4 },
{ 58927, 10, -4 },
{ 96659, 10, -4 },
{ 101368, 10, -4 },
{ 113562, 10, -4 },
{ 105866, 10, -4 },
{ 72118, 10, -4 },
{ 64419, 10, -4 },
{ 50904, 10, -4 },
{ 43206, 10, -4 },
{ 89433, 10, -4 },
{ 90473, 10, -4 },
{ 80382, 10, -4 },
{ 65207, 10, -4 },
{ 73177, 10, -4 },
{ 86512, 10, -4 },
{ 77852, 10, -4 },
{ 126274, 10, -4 },
{ 126816, 10, -4 },
{ 147011, 10, -4 },
{ 139315, 10, -4 },
{ 124048, 10, -4 },
{ 1261, 10, -2 },
{ 29949, 10, -4 },
{ 4979, 10, -3 },
{ 93652, 10, -4 },
{ 67729, 10, -4 },
{ 18494, 10, -4 },
{ 38335, 10, -4 },
{ 87453, 10, -4 },
{ 61529, 10, -4 },
{ 160264, 10, -4 },
{ 140397, 10, -4 },
{ 71391, 10, -4 },
{ 135112, 10, -4 },
{ 171704, 10, -4 },
{ 151837, 10, -4 },
{ 16749, 10, -3 }
},
y {
{ -38913, 10, -4 },
{ 3513, 10, -4 },
{ 4681, 10, -4 },
{ -8734, 10, -4 },
{ -26074, 10, -4 },
{ -3766, 10, -3 },
{ -664, 10, -4 },
{ -13843, 10, -4 },
{ -11912, 10, -4 },
{ -13217, 10, -4 },
{ 7996, 10, -4 },
{ -22876, 10, -4 },
{ -22876, 10, -4 },
{ -9337, 10, -4 },
{ -3252, 10, -4 },
{ 10584, 10, -4 },
{ -10629, 10, -4 },
{ 1593, 10, -3 },
{ -27876, 10, -4 },
{ -6146, 10, -4 },
{ -27876, 10, -4 },
{ -22876, 10, -4 },
{ -20923, 10, -4 },
{ -16418, 10, -4 },
{ -177, 10, -2 },
{ 25168, 10, -4 },
{ -18348, 10, -4 },
{ -30579, 10, -4 },
{ -25429, 10, -4 },
{ -15112, 10, -4 },
{ -27359, 10, -4 },
{ 33102, 10, -4 },
{ 26474, 10, -4 },
{ -22183, 10, -4 },
{ -3443, 10, -3 },
{ 42341, 10, -4 },
{ 35713, 10, -4 },
{ -22853, 10, -4 },
{ -35084, 10, -4 },
{ -31842, 10, -4 },
{ 43646, 10, -4 },
{ -29934, 10, -4 },
{ -42165, 10, -4 },
{ -3959, 10, -3 },
{ -16427, 10, -4 },
{ -17601, 10, -4 },
{ 7591, 10, -4 },
{ -22876, 10, -4 },
{ -28865, 10, -4 },
{ -28895, 10, -4 },
{ -2312, 10, -3 },
{ -5788, 10, -4 },
{ -3715, 10, -4 },
{ 16204, 10, -4 },
{ 14141, 10, -4 },
{ -501, 10, -3 },
{ -7073, 10, -4 },
{ 11359, 10, -4 },
{ 19261, 10, -4 },
{ -5583, 10, -4 },
{ -32626, 10, -4 },
{ -32626, 10, -4 },
{ -34076, 10, -4 },
{ -16676, 10, -4 },
{ -2252, 10, -3 },
{ -7856, 10, -4 },
{ -14799, 10, -4 },
{ -12725, 10, -4 },
{ -27951, 10, -4 },
{ -35653, 10, -4 },
{ -9123, 10, -4 },
{ -28964, 10, -4 },
{ 32293, 10, -4 },
{ 21555, 10, -4 },
{ -20578, 10, -4 },
{ -40419, 10, -4 },
{ 4726, 10, -3 },
{ 36522, 10, -4 },
{ -16867, 10, -4 },
{ -36681, 10, -4 },
{ 49374, 10, -4 },
{ -43646, 10, -4 },
{ -28337, 10, -4 },
{ -48152, 10, -4 },
{ -4398, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
10,
11,
23,
25,
25,
26,
26,
29,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
42,
43
},
aid2 {
14,
17,
18,
8,
30,
31,
32,
33,
38,
39,
34,
35,
36,
37,
40,
40,
41,
41,
42,
43,
44,
44
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 908, 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 10
},
{
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 '00000371F07F39000000000000000000000000000000000000003060
C0000000000000015000001F00100800000D28E1980E300882C00600880221D218000200002000
000888810800880A30328091118760002496009888079DC8E08E00000000000000000000000000
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 "2-[(3R,6S,8E,12R)-3-benzyl-12-[(4-fluorophenyl)methyl]-5,1
3-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(1S)-1-benzyl-2-hydroxy-ethyl]ace
tamide"
},
{
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 "2-[(3R,6S,8E,12R)-12-[(4-fluorophenyl)methyl]-5,13-dioxo-3
-(phenylmethyl)-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpr
opan-2-yl]acetamide"
},
{
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 "2-[(3R,6S,8E,12R)-3-benzyl-12-
[(4-fluorophenyl)methyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N
-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide"
},
{
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 "2-[(3R,6S,8E,12R)-3-benzyl-12-[(4-fluorophenyl)methyl]-5,1
3-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-y
l]acetamide"
},
{
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 "2-[(3R,6S,8E,12R)-12-[(4-fluorophenyl)methyl]-5,13-bis(oxi
danylidene)-3-(phenylmethyl)-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-oxida
nyl-3-phenyl-propan-2-yl]ethanamide"
},
{
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 "2-[(3R,6S,8E,12R)-3-benzyl-12-(4-fluorobenzyl)-5,13-diketo
-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(1S)-1-benzyl-2-hydroxy-ethyl]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C36H41FN2O5/c37-31-18-16-28(17-19-31)20-30-15-9-3
-8-14-29(23-34(41)38-32(24-40)21-26-10-4-1-5-11-26)35(42)39-33(25-44-36(30)43)
22-27-12-6-2-7-13-27/h1-8,10-13,16-19,29-30,32-33,40H,9,14-15,20-25H2,(H,38,41
)(H,39,42)/b8-3+/t29-,30+,32-,33+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RKSMAKOUSPJGSV-PUJBUJBMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 55, 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 "600.29995057"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C36H41FN2O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "600.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC(C(=O)OCC(NC(=O)C(CC=C1)CC(=O)NC(CC2=CC=CC=C2)CO)CC3=C
C=CC=C3)CC4=CC=C(C=C4)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C\1C[C@@H](C(=O)OC[C@H](NC(=O)[C@@H](C/C=C1)CC(=O)N[C@@H](
CC2=CC=CC=C2)CO)CC3=CC=CC=C3)CC4=CC=C(C=C4)F"
},
{
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 { 105, 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 "600.29995057"
}
},
count {
heavy-atom 44,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}