PC-Compounds ::= {
{
id {
id cid 68019409
},
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
},
element {
f,
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,
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,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
16,
16,
17,
17,
17,
18,
18,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
35,
35,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41
},
aid2 {
34,
8,
15,
11,
60,
15,
29,
24,
12,
14,
16,
24,
35,
68,
9,
10,
42,
11,
45,
46,
12,
43,
44,
13,
47,
48,
49,
15,
50,
51,
17,
18,
52,
19,
20,
21,
22,
53,
19,
24,
23,
25,
26,
54,
55,
56,
57,
58,
59,
27,
28,
30,
61,
31,
62,
32,
63,
33,
64,
65,
66,
67,
34,
69,
34,
70,
36,
71,
36,
72,
37,
38,
73,
39,
74,
40,
75,
41,
76,
41,
77,
78
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 2,
top 9,
bottom 10,
below 42,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 3,
top 13,
bottom 9,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 4,
bottom 13,
below 52,
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,
74,
75,
76,
77,
78
},
conformers {
{
x {
{ 108356, 10, -4 },
{ 105656, 10, -4 },
{ 105656, 10, -4 },
{ 122976, 10, -4 },
{ 48025, 10, -4 },
{ 79675, 10, -4 },
{ 49836, 10, -4 },
{ 96996, 10, -4 },
{ 96996, 10, -4 },
{ 88335, 10, -4 },
{ 105656, 10, -4 },
{ 88335, 10, -4 },
{ 114316, 10, -4 },
{ 7054, 10, -3 },
{ 114316, 10, -4 },
{ 7863, 10, -3 },
{ 6846, 10, -3 },
{ 63848, 10, -4 },
{ 68848, 10, -4 },
{ 86061, 10, -4 },
{ 5895, 10, -3 },
{ 75892, 10, -4 },
{ 64781, 10, -4 },
{ 53903, 10, -4 },
{ 83982, 10, -4 },
{ 95572, 10, -4 },
{ 54836, 10, -4 },
{ 70659, 10, -4 },
{ 131637, 10, -4 },
{ 91413, 10, -4 },
{ 103003, 10, -4 },
{ 50768, 10, -4 },
{ 66591, 10, -4 },
{ 100924, 10, -4 },
{ 3989, 10, -3 },
{ 56646, 10, -4 },
{ 35823, 10, -4 },
{ 34013, 10, -4 },
{ 25878, 10, -4 },
{ 24067, 10, -4 },
{ 2, 10, 0 },
{ 96996, 10, -4 },
{ 8223, 10, -3 },
{ 86215, 10, -4 },
{ 9089, 10, -3 },
{ 94875, 10, -4 },
{ 111025, 10, -4 },
{ 94441, 10, -4 },
{ 90456, 10, -4 },
{ 116437, 10, -4 },
{ 120422, 10, -4 },
{ 114316, 10, -4 },
{ 67171, 10, -4 },
{ 57034, 10, -4 },
{ 53053, 10, -4 },
{ 60866, 10, -4 },
{ 71743, 10, -4 },
{ 80499, 10, -4 },
{ 8004, 10, -3 },
{ 100286, 10, -4 },
{ 78086, 10, -4 },
{ 96861, 10, -4 },
{ 51191, 10, -4 },
{ 76825, 10, -4 },
{ 128537, 10, -4 },
{ 137006, 10, -4 },
{ 134737, 10, -4 },
{ 5348, 10, -3 },
{ 90124, 10, -4 },
{ 1089, 10, -2 },
{ 44602, 10, -4 },
{ 70236, 10, -4 },
{ 54124, 10, -4 },
{ 39467, 10, -4 },
{ 36534, 10, -4 },
{ 23356, 10, -4 },
{ 20423, 10, -4 },
{ 13834, 10, -4 }
},
y {
{ 41045, 10, -4 },
{ -10665, 10, -4 },
{ -40665, 10, -4 },
{ -10665, 10, -4 },
{ 14744, 10, -4 },
{ 4335, 10, -4 },
{ -2482, 10, -4 },
{ -15665, 10, -4 },
{ -25665, 10, -4 },
{ -10665, 10, -4 },
{ -30665, 10, -4 },
{ -665, 10, -4 },
{ -25665, 10, -4 },
{ 267, 10, -4 },
{ -15665, 10, -4 },
{ 1428, 10, -3 },
{ -9514, 10, -4 },
{ 7699, 10, -4 },
{ 16359, 10, -4 },
{ 20971, 10, -4 },
{ -12604, 10, -4 },
{ -16206, 10, -4 },
{ 25494, 10, -4 },
{ 6653, 10, -4 },
{ 30753, 10, -4 },
{ 17881, 10, -4 },
{ 2654, 10, -3 },
{ 33585, 10, -4 },
{ -15665, 10, -4 },
{ 37444, 10, -4 },
{ 24572, 10, -4 },
{ 35675, 10, -4 },
{ 4272, 10, -3 },
{ 34354, 10, -4 },
{ -3527, 10, -4 },
{ 43765, 10, -4 },
{ -12663, 10, -4 },
{ 4563, 10, -4 },
{ -13708, 10, -4 },
{ 3518, 10, -4 },
{ -5618, 10, -4 },
{ -9465, 10, -4 },
{ -9589, 10, -4 },
{ -16491, 10, -4 },
{ -24589, 10, -4 },
{ -31491, 10, -4 },
{ -33765, 10, -4 },
{ -1742, 10, -4 },
{ 5161, 10, -4 },
{ -31491, 10, -4 },
{ -24589, 10, -4 },
{ -9465, 10, -4 },
{ -15579, 10, -4 },
{ -6708, 10, -4 },
{ -1452, 10, -3 },
{ -18501, 10, -4 },
{ -20813, 10, -4 },
{ -20354, 10, -4 },
{ -11598, 10, -4 },
{ -43765, 10, -4 },
{ 32669, 10, -4 },
{ 11816, 10, -4 },
{ 21524, 10, -4 },
{ 32936, 10, -4 },
{ -21035, 10, -4 },
{ -18765, 10, -4 },
{ -10296, 10, -4 },
{ -7498, 10, -4 },
{ 43508, 10, -4 },
{ 22656, 10, -4 },
{ 36323, 10, -4 },
{ 47736, 10, -4 },
{ 49429, 10, -4 },
{ -17679, 10, -4 },
{ 10227, 10, -4 },
{ -19372, 10, -4 },
{ 8534, 10, -4 },
{ -6266, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
wedge-down,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
8,
11,
14,
15,
16,
18,
20,
20,
23,
23,
25,
26,
27,
28,
30,
31,
32,
33,
35,
35,
37,
38,
39,
40
},
aid2 {
14,
16,
10,
3,
18,
4,
19,
19,
25,
26,
27,
28,
30,
31,
32,
33,
34,
34,
36,
36,
37,
38,
39,
40,
41,
41
}
}
}
}
}
},
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 { 809, 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 5
},
{
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 '00000371F07F39000000000000000000000000000001600000003460
C100000000000001D400001F00100800000D1CF19E0F32C893CC1600A803257254008280202502
2008D8213864D81830FAC0D591A66188679400CCC9479CF8EE8E80000000000000000000000000
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 "5-(4-fluorophenyl)-1-[2-[(4R,6R)-4-hydroxy-6-methoxy-tetra
hydropyran-2-yl]ethyl]-2-isopropyl-N,4-diphenyl-pyrrole-3-carboxamide"
},
{
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 "5-(4-fluorophenyl)-1-[2-[(4R,6R)-4-hydroxy-6-methoxy-2-oxa
nyl]ethyl]-N,4-diphenyl-2-propan-2-yl-3-pyrrolecarboxamide"
},
{
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 "5-(4-fluorophenyl)-1-[2-[(4R,6R)-4-hydroxy-6
-methoxyoxan-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide"
},
{
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 "5-(4-fluorophenyl)-1-[2-[(4R,6R)-4-hydroxy-6-methoxyoxan-2
-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide"
},
{
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 "5-(4-fluorophenyl)-1-[2-[(4R,6R)-6-methoxy-4-oxidanyl-oxan
-2-yl]ethyl]-N,4-diphenyl-2-propan-2-yl-pyrrole-3-carboxamide"
},
{
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 "5-(4-fluorophenyl)-1-[2-[(4R,6R)-4-hydroxy-6-methoxy-tetra
hydropyran-2-yl]ethyl]-2-isopropyl-N,4-diphenyl-pyrrole-3-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C34H37FN2O4/c1-22(2)32-31(34(39)36-26-12-8-5-9-13
-26)30(23-10-6-4-7-11-23)33(24-14-16-25(35)17-15-24)37(32)19-18-28-20-27(38)21
-29(40-3)41-28/h4-17,22,27-29,38H,18-21H2,1-3H3,(H,36,39)/t27-,28?,29-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MVOCEOXUXMRBNY-JWJOAQAPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 61, 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 "556.27373583"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C34H37FN2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "556.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)C1=C(C(=C(N1CCC2CC(CC(O2)OC)O)C3=CC=C(C=C3)F)C4=CC=CC
=C4)C(=O)NC5=CC=CC=C5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)C1=C(C(=C(N1CCC2C[C@H](C[C@@H](O2)OC)O)C3=CC=C(C=C3)F
)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5"
},
{
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 { 727, 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 "556.27373583"
}
},
count {
heavy-atom 41,
atom-chiral 3,
atom-chiral-def 2,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}