PC-Compounds ::= {
{
id {
id cid 60194054
},
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,
f,
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,
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,
3,
4,
4,
5,
6,
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,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
33,
35,
35,
36,
37,
37,
38,
39,
39,
40,
40,
41,
41,
42,
42,
44,
44,
45
},
aid2 {
43,
43,
43,
13,
21,
19,
26,
77,
34,
14,
15,
19,
18,
24,
28,
16,
33,
34,
34,
39,
78,
13,
14,
17,
46,
16,
47,
48,
49,
26,
27,
50,
51,
52,
53,
54,
55,
19,
20,
22,
23,
25,
56,
57,
24,
29,
25,
30,
31,
32,
58,
59,
60,
61,
62,
63,
64,
65,
35,
66,
37,
67,
36,
68,
38,
69,
70,
71,
72,
36,
73,
74,
38,
75,
76,
40,
41,
42,
43,
44,
79,
45,
80,
45,
81,
82
},
order {
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 13,
top 17,
bottom 14,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 4,
top 16,
bottom 12,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 8,
top 27,
bottom 26,
below 50,
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,
80,
81,
82
},
conformers {
{
x {
{ 115493, 10, -4 },
{ 129514, 10, -4 },
{ 13136, 10, -3 },
{ 66115, 10, -4 },
{ 68186, 10, -4 },
{ 86774, 10, -4 },
{ 87596, 10, -4 },
{ 71938, 10, -4 },
{ 50363, 10, -4 },
{ 89856, 10, -4 },
{ 103598, 10, -4 },
{ 83186, 10, -4 },
{ 76115, 10, -4 },
{ 80598, 10, -4 },
{ 74526, 10, -4 },
{ 79942, 10, -4 },
{ 92846, 10, -4 },
{ 52455, 10, -4 },
{ 61115, 10, -4 },
{ 43795, 10, -4 },
{ 61115, 10, -4 },
{ 36425, 10, -4 },
{ 43795, 10, -4 },
{ 40476, 10, -4 },
{ 52455, 10, -4 },
{ 84185, 10, -4 },
{ 67455, 10, -4 },
{ 57041, 10, -4 },
{ 26144, 10, -4 },
{ 34695, 10, -4 },
{ 34527, 10, -4 },
{ 52616, 10, -4 },
{ 95944, 10, -4 },
{ 93683, 10, -4 },
{ 2, 10, 0 },
{ 2422, 10, -3 },
{ 34614, 10, -4 },
{ 43635, 10, -4 },
{ 107425, 10, -4 },
{ 117339, 10, -4 },
{ 101337, 10, -4 },
{ 121166, 10, -4 },
{ 123427, 10, -4 },
{ 105164, 10, -4 },
{ 115078, 10, -4 },
{ 84791, 10, -4 },
{ 72671, 10, -4 },
{ 82203, 10, -4 },
{ 86798, 10, -4 },
{ 68537, 10, -4 },
{ 80212, 10, -4 },
{ 73889, 10, -4 },
{ 9445, 10, -3 },
{ 98834, 10, -4 },
{ 91241, 10, -4 },
{ 58015, 10, -4 },
{ 66485, 10, -4 },
{ 90362, 10, -4 },
{ 84726, 10, -4 },
{ 63071, 10, -4 },
{ 63071, 10, -4 },
{ 71839, 10, -4 },
{ 52427, 10, -4 },
{ 61182, 10, -4 },
{ 61656, 10, -4 },
{ 23683, 10, -4 },
{ 29362, 10, -4 },
{ 37119, 10, -4 },
{ 5802, 10, -3 },
{ 91025, 10, -4 },
{ 99718, 10, -4 },
{ 100863, 10, -4 },
{ 13836, 10, -4 },
{ 20599, 10, -4 },
{ 29233, 10, -4 },
{ 43659, 10, -4 },
{ 92762, 10, -4 },
{ 107372, 10, -4 },
{ 9519, 10, -3 },
{ 127313, 10, -4 },
{ 10139, 10, -3 },
{ 117451, 10, -4 }
},
y {
{ 1583, 10, -3 },
{ 13984, 10, -4 },
{ 28005, 10, -4 },
{ -1781, 10, -4 },
{ -13371, 10, -4 },
{ -45418, 10, -4 },
{ 25935, 10, -4 },
{ -23512, 10, -4 },
{ -3516, 10, -3 },
{ 8763, 10, -4 },
{ 19307, 10, -4 },
{ -8852, 10, -4 },
{ -1781, 10, -4 },
{ -18512, 10, -4 },
{ -33171, 10, -4 },
{ 7457, 10, -4 },
{ -6264, 10, -4 },
{ -25442, 10, -4 },
{ -20442, 10, -4 },
{ -20442, 10, -4 },
{ -10442, 10, -4 },
{ -27112, 10, -4 },
{ -10442, 10, -4 },
{ -3619, 10, -3 },
{ -5442, 10, -4 },
{ -35759, 10, -4 },
{ -40242, 10, -4 },
{ -42603, 10, -4 },
{ -2588, 10, -3 },
{ -5373, 10, -4 },
{ -44665, 10, -4 },
{ 4973, 10, -4 },
{ 829, 10, -4 },
{ 18002, 10, -4 },
{ -34216, 10, -4 },
{ -43671, 10, -4 },
{ 5043, 10, -4 },
{ 10251, 10, -4 },
{ 28546, 10, -4 },
{ 29851, 10, -4 },
{ 36479, 10, -4 },
{ 3909, 10, -3 },
{ 21917, 10, -4 },
{ 45718, 10, -4 },
{ 47023, 10, -4 },
{ -2864, 10, -4 },
{ 3374, 10, -4 },
{ -245, 10, -2 },
{ -18512, 10, -4 },
{ -31566, 10, -4 },
{ 13652, 10, -4 },
{ 8799, 10, -4 },
{ -12253, 10, -4 },
{ -466, 10, -3 },
{ -276, 10, -4 },
{ -15811, 10, -4 },
{ -13542, 10, -4 },
{ -35219, 10, -4 },
{ -29583, 10, -4 },
{ -35858, 10, -4 },
{ -44626, 10, -4 },
{ -44626, 10, -4 },
{ -46743, 10, -4 },
{ -47218, 10, -4 },
{ -38462, 10, -4 },
{ -2019, 10, -3 },
{ -8535, 10, -4 },
{ -50298, 10, -4 },
{ 8011, 10, -4 },
{ -2945, 10, -4 },
{ -409, 10, -3 },
{ 4603, 10, -4 },
{ -33549, 10, -4 },
{ -48704, 10, -4 },
{ 8122, 10, -4 },
{ 16451, 10, -4 },
{ -47023, 10, -4 },
{ 14388, 10, -4 },
{ 3567, 10, -3 },
{ 39899, 10, -4 },
{ 50637, 10, -4 },
{ 52751, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
12,
13,
15,
18,
20,
22,
22,
23,
23,
24,
25,
29,
30,
31,
32,
35,
37,
39,
39,
40,
41,
42,
44
},
aid2 {
18,
24,
17,
16,
27,
20,
22,
24,
29,
25,
30,
31,
32,
35,
37,
36,
38,
36,
38,
40,
41,
42,
44,
45,
45
}
}
}
}
}
},
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 { 102, 10, 1 }
},
{
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 '00000371F07FB9800000000000000000000000000001600000003060
C000000000005801F400001F00100800000D3CE19E1633C0F3CC1600A803257254008280202702
2008D821B86CD88A76F2C0B5B99771086ED603D8E92798D9F39E80000000001200000000000000
240000000000000000'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-[[(10R,11S)-13-[(1S)-2-hydroxy-1-methyl-ethyl]-11,16-dim
ethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6
,17,19,21-heptaen-10-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]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-[[(10R,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethy
l-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,
19,21-heptaen-10-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]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-[[(10R,11S)-13-[(2S)-1-hydroxypropa
n-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-1-methy
l-3-[2-(trifluoromethyl)phenyl]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-[[(10R,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethy
l-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,
19,21-heptaen-10-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]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-[[(10R,11S)-11,16-dimethyl-14-oxidanylidene-13-[(2S)-1-o
xidanylpropan-2-yl]-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15
),2,4,6,17,19,21-heptaen-10-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]u
rea"
},
{
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-[[(10R,11S)-13-[(1S)-2-hydroxy-1-methyl-ethyl]-14-keto-1
1,16-dimethyl-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,
6,17,19,21-heptaen-10-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]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/C34H37F3N4O4/c1-21-17-41(22(2)19-42)32(43)31-30(2
5-13-7-10-16-28(25)40(31)4)24-12-6-5-11-23(24)20-45-29(21)18-39(3)33(44)38-27-
15-9-8-14-26(27)34(35,36)37/h5-16,21-22,29,42H,17-20H2,1-4H3,(H,38,44)/t21-,22
-,29-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GIYRPBNEUDIOAC-SYZUXVNWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 52, 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 "622.27669016"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C34H37F3N4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "622.7"
},
{
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(=O)C2=C(C3=CC=CC=C3COC1CN(C)C(=O)NC4=CC=CC=C4C(F)(
F)F)C5=CC=CC=C5N2C)C(C)CO"
},
{
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(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC=CC
=C4C(F)(F)F)C5=CC=CC=C5N2C)[C@@H](C)CO"
},
{
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 { 87, 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 "622.27669016"
}
},
count {
heavy-atom 45,
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
}
}
}