PC-Compounds ::= {
{
id {
id cid 54635594
},
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
},
element {
f,
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,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
19,
19,
19,
20,
20,
20,
21,
22,
22,
22,
23,
23,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
30,
32,
32,
33,
33,
34,
34,
35,
36,
36,
37
},
aid2 {
35,
12,
25,
17,
24,
18,
21,
31,
13,
14,
18,
15,
21,
22,
29,
31,
67,
31,
32,
68,
12,
13,
16,
38,
15,
39,
40,
41,
17,
19,
42,
43,
44,
45,
46,
47,
48,
49,
20,
50,
51,
52,
26,
53,
54,
23,
55,
56,
57,
24,
27,
28,
58,
59,
60,
61,
62,
63,
29,
64,
30,
65,
30,
66,
33,
34,
35,
69,
36,
70,
37,
37,
71,
72
},
order {
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 12,
top 13,
bottom 16,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 15,
bottom 11,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 7,
top 17,
bottom 19,
below 42,
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
},
conformers {
{
x {
{ 12315, 10, -3 },
{ 54154, 10, -4 },
{ 61815, 10, -4 },
{ 25176, 10, -4 },
{ 86033, 10, -4 },
{ 88393, 10, -4 },
{ 41907, 10, -4 },
{ 79545, 10, -4 },
{ 96996, 10, -4 },
{ 105714, 10, -4 },
{ 58637, 10, -4 },
{ 61225, 10, -4 },
{ 48978, 10, -4 },
{ 44495, 10, -4 },
{ 70884, 10, -4 },
{ 67297, 10, -4 },
{ 53155, 10, -4 },
{ 32247, 10, -4 },
{ 36561, 10, -4 },
{ 29659, 10, -4 },
{ 79136, 10, -4 },
{ 8772, 10, -3 },
{ 79136, 10, -4 },
{ 70476, 10, -4 },
{ 56742, 10, -4 },
{ 2, 10, 0 },
{ 88236, 10, -4 },
{ 70315, 10, -4 },
{ 88316, 10, -4 },
{ 79295, 10, -4 },
{ 97034, 10, -4 },
{ 105752, 10, -4 },
{ 114432, 10, -4 },
{ 97111, 10, -4 },
{ 11447, 10, -3 },
{ 9715, 10, -3 },
{ 105829, 10, -4 },
{ 56264, 10, -4 },
{ 55236, 10, -4 },
{ 43899, 10, -4 },
{ 51598, 10, -4 },
{ 38624, 10, -4 },
{ 67784, 10, -4 },
{ 75268, 10, -4 },
{ 70397, 10, -4 },
{ 72667, 10, -4 },
{ 64197, 10, -4 },
{ 5714, 10, -3 },
{ 4917, 10, -3 },
{ 40336, 10, -4 },
{ 31643, 10, -4 },
{ 32787, 10, -4 },
{ 302, 10, -2 },
{ 35836, 10, -4 },
{ 84149, 10, -4 },
{ 92788, 10, -4 },
{ 9129, 10, -3 },
{ 50754, 10, -4 },
{ 58347, 10, -4 },
{ 62731, 10, -4 },
{ 18395, 10, -4 },
{ 14011, 10, -4 },
{ 21605, 10, -4 },
{ 93569, 10, -4 },
{ 6491, 10, -3 },
{ 79272, 10, -4 },
{ 102353, 10, -4 },
{ 111071, 10, -4 },
{ 119789, 10, -4 },
{ 9173, 10, -3 },
{ 91792, 10, -4 },
{ 105853, 10, -4 }
},
y {
{ 52908, 10, -4 },
{ -43315, 10, -4 },
{ -12443, 10, -4 },
{ -17619, 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 },
{ -2469, 10, -3 },
{ -6355, 10, -4 },
{ -3435, 10, -3 },
{ -22443, 10, -4 },
{ -39592, 10, -4 },
{ -12443, 10, -4 },
{ -7443, 10, -4 },
{ -52975, 10, -4 },
{ -36938, 10, -4 },
{ -7374, 10, -4 },
{ 2972, 10, -4 },
{ 3042, 10, -4 },
{ 825, 10, -3 },
{ 18008, 10, -4 },
{ 32975, 10, -4 },
{ 37941, 10, -4 },
{ 38008, 10, -4 },
{ 47941, 10, -4 },
{ 48008, 10, -4 },
{ 52975, 10, -4 },
{ -20857, 10, -4 },
{ -3464, 10, -3 },
{ -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 },
{ -40526, 10, -4 },
{ -3489, 10, -3 },
{ -4466, 10, -3 },
{ -43163, 10, -4 },
{ -34524, 10, -4 },
{ -54579, 10, -4 },
{ -58963, 10, -4 },
{ -5137, 10, -3 },
{ -30949, 10, -4 },
{ -38542, 10, -4 },
{ -42926, 10, -4 },
{ -10536, 10, -4 },
{ 601, 10, -3 },
{ 1445, 10, -3 },
{ 4888, 10, -4 },
{ 19854, 10, -4 },
{ 34821, 10, -4 },
{ 34929, 10, -4 },
{ 51129, 10, -4 },
{ 59174, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
12,
14,
23,
23,
24,
27,
28,
29,
32,
32,
33,
34,
35,
36
},
aid2 {
16,
2,
19,
24,
27,
28,
29,
30,
30,
33,
34,
35,
36,
37,
37
}
}
}
}
}
},
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 { 786, 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 4
},
{
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
00000000000000014000001F00100000000D3CE1980E33C683C004008802255250008208002522
000888010E6CC88E2636C4B59B873968EEF613D8E9A7BCC8208E00400040000800000080008000
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,7R,8R)-8-methoxy-4,7,10-trimethy
l-11-oxo-5-propanoyl-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,7R,8R)-8-methoxy-4,7,10-trimethy
l-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-t
rien-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,7R,8R)-8-me
thoxy-4,7,10-trimethyl-11-oxo-5-propanoyl-2-oxa-5,10-diazabicyclo[10.4.0]hexad
eca-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,7R,8R)-8-methoxy-4,7,10-trimethy
l-11-oxo-5-propanoyl-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,7R,8R)-8-methoxy-4,7,10-trimethy
l-11-oxidanylidene-5-propanoyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),1
3,15-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,7R,8R)-11-keto-8-methoxy-4,7,10-
trimethyl-5-propionyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trie
n-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/C27H35FN4O5/c1-6-25(33)32-14-17(2)24(36-5)15-31(4
)26(34)22-13-21(10-11-23(22)37-16-18(32)3)30-27(35)29-20-9-7-8-19(28)12-20/h7-
13,17-18,24H,6,14-16H2,1-5H3,(H2,29,30,35)/t17-,18-,24+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NFPCXQDBUNBNEO-GGUMNFRJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 29, 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 "514.25914839"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H35FN4O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "514.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(=O)N1CC(C(CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)
OCC1C)C)OC)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC(=
CC=C3)F)OC[C@H]1C)C)OC)C"
},
{
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 { 1, 10, 2 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "514.25914839"
}
},
count {
heavy-atom 37,
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
}
}
}