PC-Compounds ::= {
{
id {
id cid 54632036
},
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
},
element {
f,
o,
o,
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,
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,
3,
4,
5,
5,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
21,
22,
22,
22,
23,
23,
24,
24,
25,
26,
26,
26,
27,
27,
28,
28,
29,
30,
31,
31,
31,
33,
33,
34,
34,
35,
35,
36,
37,
37,
38
},
aid2 {
36,
13,
26,
18,
25,
20,
24,
31,
21,
32,
14,
15,
20,
16,
21,
22,
29,
32,
65,
32,
33,
69,
13,
14,
17,
39,
16,
40,
41,
42,
18,
19,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
24,
23,
54,
55,
56,
25,
27,
57,
58,
28,
59,
60,
61,
29,
62,
30,
63,
30,
64,
66,
67,
68,
34,
35,
36,
70,
37,
71,
38,
38,
72,
73
},
order {
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,
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,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 13,
top 17,
bottom 14,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 16,
bottom 12,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 8,
top 18,
bottom 19,
below 43,
parity clockwise,
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
},
conformers {
{
x {
{ 125738, 10, -4 },
{ 56742, 10, -4 },
{ 64404, 10, -4 },
{ 27765, 10, -4 },
{ 22588, 10, -4 },
{ 88621, 10, -4 },
{ 90982, 10, -4 },
{ 44495, 10, -4 },
{ 82133, 10, -4 },
{ 99584, 10, -4 },
{ 108302, 10, -4 },
{ 61225, 10, -4 },
{ 63813, 10, -4 },
{ 51566, 10, -4 },
{ 47083, 10, -4 },
{ 73473, 10, -4 },
{ 69886, 10, -4 },
{ 55743, 10, -4 },
{ 3915, 10, -3 },
{ 34836, 10, -4 },
{ 81724, 10, -4 },
{ 90308, 10, -4 },
{ 81724, 10, -4 },
{ 32247, 10, -4 },
{ 73064, 10, -4 },
{ 5933, 10, -3 },
{ 90824, 10, -4 },
{ 72903, 10, -4 },
{ 90904, 10, -4 },
{ 81884, 10, -4 },
{ 2, 10, 0 },
{ 99622, 10, -4 },
{ 10834, 10, -3 },
{ 11702, 10, -3 },
{ 997, 10, -2 },
{ 117058, 10, -4 },
{ 99738, 10, -4 },
{ 108418, 10, -4 },
{ 58853, 10, -4 },
{ 65418, 10, -4 },
{ 46487, 10, -4 },
{ 54186, 10, -4 },
{ 41212, 10, -4 },
{ 70373, 10, -4 },
{ 77857, 10, -4 },
{ 72986, 10, -4 },
{ 75255, 10, -4 },
{ 66786, 10, -4 },
{ 59729, 10, -4 },
{ 51758, 10, -4 },
{ 42924, 10, -4 },
{ 34231, 10, -4 },
{ 35375, 10, -4 },
{ 86737, 10, -4 },
{ 95376, 10, -4 },
{ 93879, 10, -4 },
{ 32788, 10, -4 },
{ 38424, 10, -4 },
{ 53342, 10, -4 },
{ 60935, 10, -4 },
{ 65319, 10, -4 },
{ 96157, 10, -4 },
{ 67498, 10, -4 },
{ 8186, 10, -3 },
{ 104941, 10, -4 },
{ 14011, 10, -4 },
{ 18395, 10, -4 },
{ 25989, 10, -4 },
{ 113659, 10, -4 },
{ 122377, 10, -4 },
{ 94318, 10, -4 },
{ 94381, 10, -4 },
{ 108441, 10, -4 }
},
y {
{ 52908, 10, -4 },
{ -43315, 10, -4 },
{ -12443, 10, -4 },
{ -17619, 10, -4 },
{ -36938, 10, -4 },
{ -15202, 10, -4 },
{ 23042, 10, -4 },
{ -22102, 10, -4 },
{ -33832, 10, -4 },
{ 8008, 10, -4 },
{ 22975, 10, -4 },
{ -26585, 10, -4 },
{ -36244, 10, -4 },
{ -29173, 10, -4 },
{ -12443, 10, -4 },
{ -38832, 10, -4 },
{ -21585, 10, -4 },
{ -7443, 10, -4 },
{ -6355, 10, -4 },
{ -2469, 10, -3 },
{ -22443, 10, -4 },
{ -39592, 10, -4 },
{ -12443, 10, -4 },
{ -3435, 10, -3 },
{ -7443, 10, -4 },
{ -52975, 10, -4 },
{ -7374, 10, -4 },
{ 2972, 10, -4 },
{ 3042, 10, -4 },
{ 825, 10, -3 },
{ -46597, 10, -4 },
{ 18008, 10, -4 },
{ 32975, 10, -4 },
{ 37941, 10, -4 },
{ 38008, 10, -4 },
{ 47941, 10, -4 },
{ 48008, 10, -4 },
{ 52975, 10, -4 },
{ -20857, 10, -4 },
{ -42233, 10, -4 },
{ -32729, 10, -4 },
{ -34792, 10, -4 },
{ -14436, 10, -4 },
{ -44202, 10, -4 },
{ -43216, 10, -4 },
{ -26954, 10, -4 },
{ -18485, 10, -4 },
{ -16216, 10, -4 },
{ -2693, 10, -4 },
{ -2693, 10, -4 },
{ -1436, 10, -4 },
{ -2581, 10, -4 },
{ -11274, 10, -4 },
{ -4466, 10, -3 },
{ -43163, 10, -4 },
{ -34524, 10, -4 },
{ -40526, 10, -4 },
{ -3489, 10, -3 },
{ -54579, 10, -4 },
{ -58963, 10, -4 },
{ -5137, 10, -3 },
{ -10536, 10, -4 },
{ 601, 10, -3 },
{ 1445, 10, -3 },
{ 4888, 10, -4 },
{ -44992, 10, -4 },
{ -52586, 10, -4 },
{ -48202, 10, -4 },
{ 19854, 10, -4 },
{ 34821, 10, -4 },
{ 34929, 10, -4 },
{ 51129, 10, -4 },
{ 59174, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
13,
15,
23,
23,
25,
27,
28,
29,
33,
33,
34,
35,
36,
37
},
aid2 {
17,
2,
19,
25,
27,
28,
29,
30,
30,
34,
35,
36,
37,
38,
38
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.09.13"
},
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 { 804, 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 7
},
{
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 5
},
{
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 '00000371F07BB9000000000000000000000000000000000000003060
00000000000000014000001F00100000000D3CE1980E33C683C004008802255250028208002522
000888014E6CC88E2636C4B59F873968EEF613D8E9A7BCC8208E00400040000800000080008000
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 "1-(3-fluorophenyl)-3-[(4R,7S,8R)-8-methoxy-5-(2-methoxyace
tyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,
15-trien-14-yl]urea"
},
{
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 "1-(3-fluorophenyl)-3-[(4R,7S,8R)-8-methoxy-5-(2-methoxy-1-
oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12
),13,15-trien-14-yl]urea"
},
{
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 "1-(3-fluorophenyl)-3-[(4R,7S,8R)-8-me
thoxy-5-(2-methoxyacetyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4
.0]hexadeca-1(12),13,15-trien-14-yl]urea"
},
{
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 "1-(3-fluorophenyl)-3-[(4R,7S,8R)-8-methoxy-5-(2-methoxyace
tyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,
15-trien-14-yl]urea"
},
{
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 "1-(3-fluorophenyl)-3-[(4R,7S,8R)-8-methoxy-5-(2-methoxyeth
anoyl)-4,7,10-trimethyl-11-oxidanylidene-2-oxa-5,10-diazabicyclo[10.4.0]hexade
ca-1(12),13,15-trien-14-yl]urea"
},
{
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 "1-(3-fluorophenyl)-3-[(4R,7S,8R)-11-keto-8-methoxy-5-(2-me
thoxyacetyl)-4,7,10-trimethyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13
,15-trien-14-yl]urea"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C27H35FN4O6/c1-17-13-32(25(33)16-36-4)18(2)15-38-
23-10-9-21(12-22(23)26(34)31(3)14-24(17)37-5)30-27(35)29-20-8-6-7-19(28)11-20/
h6-12,17-18,24H,13-16H2,1-5H3,(H2,29,30,35)/t17-,18+,24-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZQFWKBSGTDYKBN-RHGYRFJNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 23, 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 "530.25406301"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H35FN4O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "530.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CN(C(COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(CC1OC
)C)C)C(=O)COC"
},
{
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](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=
O)N(C[C@@H]1OC)C)C)C(=O)COC"
},
{
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 { 109, 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 "530.25406301"
}
},
count {
heavy-atom 38,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}