PC-Compounds ::= {
{
id {
id cid 44201644
},
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
},
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,
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,
15,
15,
15,
16,
16,
16,
19,
19,
20,
20,
21,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
38,
38,
39,
39,
40,
41,
41,
42,
42,
43
},
aid2 {
37,
16,
18,
17,
18,
22,
32,
81,
17,
19,
61,
22,
25,
26,
11,
13,
18,
44,
12,
14,
17,
45,
15,
46,
47,
20,
48,
49,
23,
50,
51,
22,
52,
53,
21,
54,
55,
19,
24,
56,
57,
58,
21,
59,
60,
27,
28,
29,
30,
31,
62,
63,
32,
64,
65,
33,
66,
34,
67,
35,
68,
36,
69,
38,
39,
70,
71,
37,
72,
37,
73,
40,
74,
40,
75,
41,
76,
42,
77,
78,
43,
79,
43,
80,
82
},
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,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 11,
top 18,
bottom 13,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 12,
top 14,
bottom 17,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 24,
bottom 19,
below 56,
parity counterclockwise,
type tetrahedral
},
planar {
left 20,
ltop 12,
lbottom 59,
right 21,
rtop 60,
rbottom 15,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 65456, 10, -4 },
{ 103916, 10, -4 },
{ 77703, 10, -4 },
{ 111121, 10, -4 },
{ 127544, 10, -4 },
{ 87186, 10, -4 },
{ 125176, 10, -4 },
{ 60973, 10, -4 },
{ 99434, 10, -4 },
{ 60973, 10, -4 },
{ 95614, 10, -4 },
{ 51734, 10, -4 },
{ 109383, 10, -4 },
{ 69633, 10, -4 },
{ 72527, 10, -4 },
{ 96845, 10, -4 },
{ 68044, 10, -4 },
{ 82186, 10, -4 },
{ 86954, 10, -4 },
{ 78293, 10, -4 },
{ 115227, 10, -4 },
{ 43801, 10, -4 },
{ 69939, 10, -4 },
{ 13102, 10, -3 },
{ 129282, 10, -4 },
{ 45106, 10, -4 },
{ 34562, 10, -4 },
{ 60279, 10, -4 },
{ 7701, 10, -3 },
{ 14097, 10, -3 },
{ 123438, 10, -4 },
{ 37172, 10, -4 },
{ 26628, 10, -4 },
{ 57691, 10, -4 },
{ 74422, 10, -4 },
{ 27934, 10, -4 },
{ 145075, 10, -4 },
{ 146813, 10, -4 },
{ 64762, 10, -4 },
{ 155025, 10, -4 },
{ 156763, 10, -4 },
{ 160869, 10, -4 },
{ 59763, 10, -4 },
{ 103226, 10, -4 },
{ 54867, 10, -4 },
{ 58852, 10, -4 },
{ 97032, 10, -4 },
{ 101802, 10, -4 },
{ 55065, 10, -4 },
{ 47163, 10, -4 },
{ 114967, 10, -4 },
{ 107699, 10, -4 },
{ 65648, 10, -4 },
{ 73618, 10, -4 },
{ 66538, 10, -4 },
{ 88175, 10, -4 },
{ 82186, 10, -4 },
{ 86954, 10, -4 },
{ 78293, 10, -4 },
{ 83412, 10, -4 },
{ 125436, 10, -4 },
{ 132704, 10, -4 },
{ 134408, 10, -4 },
{ 133608, 10, -4 },
{ 50834, 10, -4 },
{ 33752, 10, -4 },
{ 55895, 10, -4 },
{ 82998, 10, -4 },
{ 118313, 10, -4 },
{ 119113, 10, -4 },
{ 37982, 10, -4 },
{ 209, 10, -2 },
{ 51702, 10, -4 },
{ 78806, 10, -4 },
{ 141452, 10, -4 },
{ 144268, 10, -4 },
{ 63158, 10, -4 },
{ 157571, 10, -4 },
{ 160386, 10, -4 },
{ 133713, 10, -4 },
{ 167037, 10, -4 }
},
y {
{ -36313, 10, -4 },
{ 941, 10, -4 },
{ 1246, 10, -4 },
{ -11307, 10, -4 },
{ -31714, 10, -4 },
{ 4759, 10, -4 },
{ -3237, 10, -4 },
{ -21592, 10, -4 },
{ -1579, 10, -3 },
{ -15484, 10, -4 },
{ -2579, 10, -3 },
{ -2579, 10, -3 },
{ -11963, 10, -4 },
{ -14481, 10, -4 },
{ -3079, 10, -3 },
{ 8012, 10, -4 },
{ -5825, 10, -4 },
{ -8719, 10, -4 },
{ 5424, 10, -4 },
{ -3079, 10, -3 },
{ -2579, 10, -3 },
{ -22596, 10, -4 },
{ -1805, 10, -3 },
{ 17671, 10, -4 },
{ -29707, 10, -4 },
{ -12474, 10, -4 },
{ -27965, 10, -4 },
{ -14224, 10, -4 },
{ 20259, 10, -4 },
{ 24742, 10, -4 },
{ -28704, 10, -4 },
{ -4359, 10, -4 },
{ -34052, 10, -4 },
{ -20311, 10, -4 },
{ 29918, 10, -4 },
{ 34401, 10, -4 },
{ -30226, 10, -4 },
{ -19585, 10, -4 },
{ -36818, 10, -4 },
{ 3699, 10, -3 },
{ -18582, 10, -4 },
{ -35815, 10, -4 },
{ -26697, 10, -4 },
{ -9709, 10, -4 },
{ -20389, 10, -4 },
{ -24713, 10, -4 },
{ -31616, 10, -4 },
{ -31825, 10, -4 },
{ -26174, 10, -4 },
{ -6734, 10, -4 },
{ -7774, 10, -4 },
{ -11786, 10, -4 },
{ -8514, 10, -4 },
{ -35539, 10, -4 },
{ -35539, 10, -4 },
{ 9616, 10, -4 },
{ 7028, 10, -4 },
{ 11624, 10, -4 },
{ -3699, 10, -3 },
{ -1959, 10, -3 },
{ -8155, 10, -4 },
{ -32401, 10, -4 },
{ -35674, 10, -4 },
{ -15962, 10, -4 },
{ -8032, 10, -4 },
{ -30338, 10, -4 },
{ -8077, 10, -4 },
{ 15875, 10, -4 },
{ 23138, 10, -4 },
{ -87, 10, -3 },
{ -8801, 10, -4 },
{ -40199, 10, -4 },
{ -17938, 10, -4 },
{ 31523, 10, -4 },
{ 38786, 10, -4 },
{ -14554, 10, -4 },
{ -42472, 10, -4 },
{ 42978, 10, -4 },
{ -12928, 10, -4 },
{ -40846, 10, -4 },
{ 5381, 10, -4 },
{ -26074, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
10,
16,
23,
23,
24,
24,
27,
28,
29,
30,
31,
31,
33,
34,
35,
36,
38,
39,
41,
42
},
aid2 {
13,
14,
24,
27,
28,
29,
30,
33,
34,
35,
36,
38,
39,
37,
37,
40,
40,
41,
42,
43,
43
}
}
}
}
}
},
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 { 893, 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 2
},
{
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 9
},
{
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
C0000000000000015000001F00100800000D14E1980E300883C00600880221D218008200002000
00088881080C880A363280B11987300864D60198A8079DC8E08E00000000000000000000000000
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 "N-benzyl-2-[(2S,6S,8E,12R)-12-[(4-fluorophenyl)methyl]-5,1
3-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide"
},
{
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-[(2S,6S,8E,12R)-12-[(4-fluorophenyl)methyl]-5,13-dioxo-2
-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(2-hydroxyethyl)-N-(phenylmethyl)a
cetamide"
},
{
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 "N-benzyl-2-[(2S,6S,8E,12R)-12-[(4-fluorophenyl)methyl]-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-e
n-6-yl]-N-(2-hydroxyethyl)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 "N-benzyl-2-[(2S,6S,8E,12R)-12-[(4-fluorophenyl)methyl]-5,1
3-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(2-hydroxyethyl)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-[(2S,6S,8E,12R)-12-[(4-fluorophenyl)methyl]-5,13-bis(oxi
danylidene)-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(2-hydroxyethyl)-N-(p
henylmethyl)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 "N-benzyl-2-[(2S,6S,8E,12R)-12-(4-fluorobenzyl)-5,13-diketo
-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(2-hydroxyethyl)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/C35H39FN2O5/c36-31-18-16-26(17-19-31)22-30-15-9-3
-8-14-29(23-33(40)38(20-21-39)25-27-10-4-1-5-11-27)34(41)37-24-32(43-35(30)42)
28-12-6-2-7-13-28/h1-8,10-13,16-19,29-30,32,39H,9,14-15,20-25H2,(H,37,41)/b8-3
+/t29-,30+,32+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XLVFAOACBLRJTI-PXCLKJDOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 47, 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 "586.28430051"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C35H39FN2O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "586.7"
},
{
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)OC(CNC(=O)C(CC=C1)CC(=O)N(CCO)CC2=CC=CC=C2)C3=CC
=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)O[C@H](CNC(=O)[C@@H](C/C=C1)CC(=O)N(CCO)CC
2=CC=CC=C2)C3=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 { 959, 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 "586.28430051"
}
},
count {
heavy-atom 43,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}