PC-Compounds ::= {
{
id {
id cid 56925343
},
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
},
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,
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,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
23,
23,
23,
25,
25,
26,
26,
27,
27,
27,
28,
28,
29,
29,
29,
30,
30,
30,
31,
32,
32,
33,
33,
33,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39
},
aid2 {
40,
16,
21,
14,
24,
34,
13,
15,
47,
14,
18,
20,
24,
29,
65,
32,
34,
75,
11,
12,
13,
41,
12,
42,
43,
44,
45,
14,
46,
16,
48,
49,
17,
50,
19,
51,
52,
23,
24,
53,
22,
54,
55,
56,
57,
58,
22,
25,
26,
59,
60,
61,
27,
28,
31,
62,
30,
63,
64,
31,
66,
33,
34,
67,
32,
68,
69,
70,
71,
72,
35,
73,
74,
36,
37,
38,
76,
39,
77,
40,
78,
40,
79
},
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,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 6,
top 10,
bottom 14,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 15,
bottom 17,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 7,
top 24,
bottom 23,
below 53,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 8,
top 34,
bottom 33,
below 67,
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
},
conformers {
{
x {
{ 120022, 10, -4 },
{ 46501, 10, -4 },
{ 79252, 10, -4 },
{ 96798, 10, -4 },
{ 78975, 10, -4 },
{ 59471, 10, -4 },
{ 75471, 10, -4 },
{ 84398, 10, -4 },
{ 62478, 10, -4 },
{ 61716, 10, -4 },
{ 53427, 10, -4 },
{ 62415, 10, -4 },
{ 66099, 10, -4 },
{ 7608, 10, -3 },
{ 49672, 10, -4 },
{ 46501, 10, -4 },
{ 37841, 10, -4 },
{ 85453, 10, -4 },
{ 2918, 10, -3 },
{ 72299, 10, -4 },
{ 37841, 10, -4 },
{ 2918, 10, -3 },
{ 90971, 10, -4 },
{ 89916, 10, -4 },
{ 38001, 10, -4 },
{ 2008, 10, -3 },
{ 3483, 10, -3 },
{ 29021, 10, -4 },
{ 74599, 10, -4 },
{ 4519, 10, -3 },
{ 2, 10, 0 },
{ 54139, 10, -4 },
{ 82087, 10, -4 },
{ 71427, 10, -4 },
{ 91571, 10, -4 },
{ 9906, 10, -3 },
{ 93566, 10, -4 },
{ 108543, 10, -4 },
{ 10305, 10, -3 },
{ 110538, 10, -4 },
{ 67803, 10, -4 },
{ 49119, 10, -4 },
{ 49783, 10, -4 },
{ 60707, 10, -4 },
{ 68582, 10, -4 },
{ 57676, 10, -4 },
{ 61438, 10, -4 },
{ 49509, 10, -4 },
{ 4354, 10, -3 },
{ 53862, 10, -4 },
{ 41826, 10, -4 },
{ 33855, 10, -4 },
{ 82685, 10, -4 },
{ 2706, 10, -3 },
{ 23074, 10, -4 },
{ 6642, 10, -3 },
{ 70333, 10, -4 },
{ 78179, 10, -4 },
{ 96141, 10, -4 },
{ 94392, 10, -4 },
{ 858, 10, -2 },
{ 14747, 10, -4 },
{ 29008, 10, -4 },
{ 3253, 10, -3 },
{ 87865, 10, -4 },
{ 29045, 10, -4 },
{ 80147, 10, -4 },
{ 41478, 10, -4 },
{ 49164, 10, -4 },
{ 14619, 10, -4 },
{ 58406, 10, -4 },
{ 5045, 10, -3 },
{ 85045, 10, -4 },
{ 77235, 10, -4 },
{ 62101, 10, -4 },
{ 97823, 10, -4 },
{ 88923, 10, -4 },
{ 113186, 10, -4 },
{ 104287, 10, -4 }
},
y {
{ -17917, 10, -4 },
{ 4635, 10, -4 },
{ 275, 10, -2 },
{ 5732, 10, -4 },
{ -27901, 10, -4 },
{ 26114, 10, -4 },
{ 8034, 10, -4 },
{ -9863, 10, -4 },
{ -25805, 10, -4 },
{ 9636, 10, -4 },
{ 4043, 10, -4 },
{ -339, 10, -4 },
{ 18625, 10, -4 },
{ 18016, 10, -4 },
{ 24118, 10, -4 },
{ 14635, 10, -4 },
{ 19635, 10, -4 },
{ 7425, 10, -4 },
{ 14635, 10, -4 },
{ -1449, 10, -4 },
{ -365, 10, -4 },
{ 4635, 10, -4 },
{ 15765, 10, -4 },
{ -1523, 10, -4 },
{ -1078, 10, -3 },
{ -434, 10, -4 },
{ -20264, 10, -4 },
{ -16058, 10, -4 },
{ -11858, 10, -4 },
{ -2475, 10, -3 },
{ -1085, 10, -3 },
{ -20287, 10, -4 },
{ -5231, 10, -4 },
{ -21342, 10, -4 },
{ -8402, 10, -4 },
{ -1775, 10, -4 },
{ -18201, 10, -4 },
{ -4947, 10, -4 },
{ -21373, 10, -4 },
{ -14746, 10, -4 },
{ 8454, 10, -4 },
{ 8503, 10, -4 },
{ -973, 10, -4 },
{ -6299, 10, -4 },
{ -986, 10, -4 },
{ 17478, 10, -4 },
{ 31994, 10, -4 },
{ 30316, 10, -4 },
{ 25034, 10, -4 },
{ 10385, 10, -4 },
{ 24384, 10, -4 },
{ 24384, 10, -4 },
{ 12974, 10, -4 },
{ 20461, 10, -4 },
{ 13558, 10, -4 },
{ 517, 10, -4 },
{ -7329, 10, -4 },
{ -3416, 10, -4 },
{ 12344, 10, -4 },
{ 20936, 10, -4 },
{ 19186, 10, -4 },
{ 2728, 10, -4 },
{ -1813, 10, -3 },
{ -26022, 10, -4 },
{ -15002, 10, -4 },
{ -22258, 10, -4 },
{ -9091, 10, -4 },
{ -29716, 10, -4 },
{ -29509, 10, -4 },
{ -13929, 10, -4 },
{ -15789, 10, -4 },
{ -15303, 10, -4 },
{ 218, 10, -4 },
{ -1372, 10, -4 },
{ -31994, 10, -4 },
{ 43, 10, -2 },
{ -2231, 10, -3 },
{ -838, 10, -4 },
{ -27448, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
16,
18,
21,
21,
22,
25,
26,
28,
29,
35,
35,
36,
37,
38,
39
},
aid2 {
46,
50,
23,
22,
25,
26,
28,
31,
31,
33,
36,
37,
38,
39,
40,
40
}
}
}
}
}
},
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 { 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 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 '00000371F07BB9000000000000000000000018000000000000003460
80000000000000014000001F00100000000D3CE1980E320683C004008802215210000208002020
000888818C08880E663284B13B973820A4D61198A80798D8E28E00000200000800000000040000
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 "(7R,10R,13S,16R)-13-cyclopropyl-7-[(4-fluorophenyl)methyl]
-10,11-dimethyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23)
,19,21-triene-6,9,12-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 "(7R,10R,13S,16R)-13-cyclopropyl-7-[(4-fluorophenyl)methyl]
-10,11-dimethyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23)
,19,21-triene-6,9,12-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 "(7R,10R,13S,16R)-13-cyclopropy
l-7-[(4-fluorophenyl)methyl]-10,11-dimethyl-24-oxa-5,8,11,14-tetrazatricyclo[1
4.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-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 "(7R,10R,13S,16R)-13-cyclopropyl-7-[(4-fluorophenyl)methyl]
-10,11-dimethyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23)
,19,21-triene-6,9,12-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 "(7R,10R,13S,16R)-13-cyclopropyl-7-[(4-fluorophenyl)methyl]
-10,11-dimethyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23)
,19,21-triene-6,9,12-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 "(7R,10R,13S,16R)-13-cyclopropyl-7-(4-fluorobenzyl)-10,11-d
imethyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-t
riene-6,9,12-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/C31H39FN4O4/c1-19-29(37)35-26(17-20-8-13-24(32)14
-9-20)30(38)33-16-4-7-22-5-3-6-23-12-15-25(40-28(22)23)18-34-27(21-10-11-21)31
(39)36(19)2/h3,5-6,8-9,13-14,19,21,25-27,34H,4,7,10-12,15-18H2,1-2H3,(H,33,38)
(H,35,37)/t19-,25-,26-,27+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WUOSQYXJIXLPTP-LBHSSTRISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 38, 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 "550.29553390"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C31H39FN4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "550.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C(=O)NC(C(=O)NCCCC2=C3C(=CC=C2)CCC(O3)CNC(C(=O)N1C)C4CC
4)CC5=CC=C(C=C5)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[C@@H]1C(=O)N[C@@H](C(=O)NCCCC2=C3C(=CC=C2)CC[C@@H](O3)CN
[C@H](C(=O)N1C)C4CC4)CC5=CC=C(C=C5)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 { 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 "550.29553390"
}
},
count {
heavy-atom 40,
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
}
}
}