PC-Compounds ::= {
{
id {
id cid 72674824
},
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
},
element {
f,
f,
f,
o,
o,
o,
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,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
37,
38,
38,
39,
39,
40,
40,
42,
42,
43
},
aid2 {
41,
41,
41,
11,
19,
17,
24,
77,
12,
14,
17,
13,
26,
27,
16,
23,
28,
11,
12,
15,
44,
13,
45,
46,
47,
48,
49,
24,
25,
50,
51,
52,
53,
17,
18,
20,
21,
22,
54,
55,
22,
29,
23,
30,
32,
33,
56,
57,
58,
59,
60,
31,
61,
62,
63,
64,
65,
66,
67,
68,
34,
69,
35,
70,
38,
39,
36,
71,
37,
72,
36,
73,
37,
74,
75,
76,
40,
41,
42,
78,
43,
79,
43,
80,
81
},
order {
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,
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,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 11,
top 12,
bottom 15,
below 44,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 4,
top 10,
bottom 13,
below 45,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 7,
top 24,
bottom 25,
below 50,
parity any,
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
},
conformers {
{
x {
{ 93404, 10, -4 },
{ 95249, 10, -4 },
{ 109271, 10, -4 },
{ 66115, 10, -4 },
{ 68186, 10, -4 },
{ 86774, 10, -4 },
{ 71938, 10, -4 },
{ 89856, 10, -4 },
{ 50363, 10, -4 },
{ 83186, 10, -4 },
{ 76115, 10, -4 },
{ 80598, 10, -4 },
{ 79942, 10, -4 },
{ 74526, 10, -4 },
{ 92846, 10, -4 },
{ 52455, 10, -4 },
{ 61115, 10, -4 },
{ 43795, 10, -4 },
{ 61115, 10, -4 },
{ 43795, 10, -4 },
{ 36425, 10, -4 },
{ 52455, 10, -4 },
{ 40476, 10, -4 },
{ 84185, 10, -4 },
{ 67455, 10, -4 },
{ 93683, 10, -4 },
{ 95944, 10, -4 },
{ 57041, 10, -4 },
{ 34695, 10, -4 },
{ 26144, 10, -4 },
{ 103598, 10, -4 },
{ 52616, 10, -4 },
{ 34527, 10, -4 },
{ 34614, 10, -4 },
{ 2, 10, 0 },
{ 43635, 10, -4 },
{ 2422, 10, -3 },
{ 107425, 10, -4 },
{ 109685, 10, -4 },
{ 117339, 10, -4 },
{ 101337, 10, -4 },
{ 1196, 10, -2 },
{ 123427, 10, -4 },
{ 84791, 10, -4 },
{ 72671, 10, -4 },
{ 82203, 10, -4 },
{ 86798, 10, -4 },
{ 80212, 10, -4 },
{ 73889, 10, -4 },
{ 68537, 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 },
{ 93954, 10, -4 },
{ 8763, 10, -3 },
{ 91025, 10, -4 },
{ 99718, 10, -4 },
{ 100863, 10, -4 },
{ 52427, 10, -4 },
{ 61182, 10, -4 },
{ 61656, 10, -4 },
{ 29362, 10, -4 },
{ 23683, 10, -4 },
{ 5802, 10, -3 },
{ 37119, 10, -4 },
{ 29233, 10, -4 },
{ 13836, 10, -4 },
{ 43659, 10, -4 },
{ 20599, 10, -4 },
{ 92762, 10, -4 },
{ 107313, 10, -4 },
{ 119712, 10, -4 },
{ 123374, 10, -4 },
{ 129574, 10, -4 }
},
y {
{ 31697, 10, -4 },
{ 45718, 10, -4 },
{ 43872, 10, -4 },
{ -476, 10, -4 },
{ -12065, 10, -4 },
{ -44113, 10, -4 },
{ -22206, 10, -4 },
{ 10068, 10, -4 },
{ -33855, 10, -4 },
{ -7547, 10, -4 },
{ -476, 10, -4 },
{ -17206, 10, -4 },
{ 8763, 10, -4 },
{ -31866, 10, -4 },
{ -4959, 10, -4 },
{ -24136, 10, -4 },
{ -19136, 10, -4 },
{ -19136, 10, -4 },
{ -9136, 10, -4 },
{ -9136, 10, -4 },
{ -25807, 10, -4 },
{ -4136, 10, -4 },
{ -34885, 10, -4 },
{ -34454, 10, -4 },
{ -38937, 10, -4 },
{ 19307, 10, -4 },
{ 2134, 10, -4 },
{ -41298, 10, -4 },
{ -4068, 10, -4 },
{ -24575, 10, -4 },
{ 20612, 10, -4 },
{ 6279, 10, -4 },
{ -4336, 10, -3 },
{ 6348, 10, -4 },
{ -3291, 10, -3 },
{ 11556, 10, -4 },
{ -42366, 10, -4 },
{ 29851, 10, -4 },
{ 12678, 10, -4 },
{ 31156, 10, -4 },
{ 37784, 10, -4 },
{ 13984, 10, -4 },
{ 23222, 10, -4 },
{ -1558, 10, -4 },
{ 4679, 10, -4 },
{ -23195, 10, -4 },
{ -17206, 10, -4 },
{ 14957, 10, -4 },
{ 10105, 10, -4 },
{ -30261, 10, -4 },
{ -10948, 10, -4 },
{ -3354, 10, -4 },
{ 103, 10, -3 },
{ -14506, 10, -4 },
{ -12236, 10, -4 },
{ -33914, 10, -4 },
{ -28278, 10, -4 },
{ -34553, 10, -4 },
{ -43321, 10, -4 },
{ -43321, 10, -4 },
{ 25501, 10, -4 },
{ 20649, 10, -4 },
{ -164, 10, -3 },
{ -2784, 10, -4 },
{ 5909, 10, -4 },
{ -45438, 10, -4 },
{ -45912, 10, -4 },
{ -37157, 10, -4 },
{ -723, 10, -3 },
{ -18884, 10, -4 },
{ 9316, 10, -4 },
{ -48992, 10, -4 },
{ 9427, 10, -4 },
{ -32244, 10, -4 },
{ 17756, 10, -4 },
{ -47399, 10, -4 },
{ -45718, 10, -4 },
{ 695, 10, -3 },
{ 36884, 10, -4 },
{ 9065, 10, -4 },
{ 24032, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
11,
14,
16,
18,
20,
20,
21,
21,
22,
23,
29,
30,
31,
31,
32,
33,
34,
35,
38,
39,
40,
42
},
aid2 {
16,
23,
15,
13,
25,
18,
21,
22,
29,
23,
30,
32,
33,
34,
35,
38,
39,
36,
37,
36,
37,
40,
42,
43,
43
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 921, 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 1
},
{
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 6
},
{
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 '00000371F07F31800000000000000000000000000001600000003060
C000000000005801F400001F00000800000D3CE19E1632C0F30C1600A803257254008280202702
2008D821B86CD80A76F2C0B5B997710866C601D8E90798D9F39E80000000001200000000000000
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 "13-(2-hydroxy-1-methyl-ethyl)-11,16-dimethyl-10-[[methyl-[
[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-9-oxa-13,16-diazatetracyclo[13
.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one"
},
{
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 "13-(1-hydroxypropan-2-yl)-11,16-dimethyl-10-[[methyl-[[2-(
trifluoromethyl)phenyl]methyl]amino]methyl]-9-oxa-13,16-diazatetracyclo[13.7.0
.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one"
},
{
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 "13-(1-hydroxypropan-2-yl)-11,16-dimethyl-10-[[methyl-[[2-(
trifluoromethyl)phenyl]methyl]amino]methyl]-9-oxa-13,16-diazatetracyclo[13.7.0
.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one"
},
{
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 "13-(1-hydroxypropan-2-yl)-11,16-dimethyl-10-[[methyl-[[2-(
trifluoromethyl)phenyl]methyl]amino]methyl]-9-oxa-13,16-diazatetracyclo[13.7.0
.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one"
},
{
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 "11,16-dimethyl-10-[[methyl-[[2-(trifluoromethyl)phenyl]met
hyl]amino]methyl]-13-(1-oxidanylpropan-2-yl)-9-oxa-13,16-diazatetracyclo[13.7.
0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one"
},
{
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 "13-(2-hydroxy-1-methyl-ethyl)-11,16-dimethyl-10-[[methyl-[
2-(trifluoromethyl)benzyl]amino]methyl]-9-oxa-13,16-diazatetracyclo[13.7.0.02,
7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C34H38F3N3O3/c1-22-17-40(23(2)20-41)33(42)32-31(2
7-14-8-10-16-29(27)39(32)4)26-13-7-5-12-25(26)21-43-30(22)19-38(3)18-24-11-6-9
-15-28(24)34(35,36)37/h5-16,22-23,30,41H,17-21H2,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AZIJFCJKAWQBQX-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 59, 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 "593.28652657"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C34H38F3N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "593.7"
},
{
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)CC4=CC=CC=C4C(F)(F)F)C
5=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 "CC1CN(C(=O)C2=C(C3=CC=CC=C3COC1CN(C)CC4=CC=CC=C4C(F)(F)F)C
5=CC=CC=C5N2C)C(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 { 579, 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 "593.28652657"
}
},
count {
heavy-atom 43,
atom-chiral 3,
atom-chiral-def 0,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}