PC-Compounds ::= {
{
id {
id cid 60193734
},
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,
41,
41,
42
},
aid2 {
43,
43,
43,
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,
31,
32,
56,
57,
58,
59,
60,
33,
61,
62,
63,
64,
65,
66,
67,
68,
34,
69,
35,
70,
36,
71,
37,
72,
38,
39,
36,
73,
37,
74,
75,
76,
40,
78,
41,
79,
42,
80,
42,
81,
43
},
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,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 11,
top 15,
bottom 12,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 4,
top 10,
bottom 13,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 7,
top 24,
bottom 25,
below 50,
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,
79,
80,
81
},
conformers {
{
x {
{ 132036, 10, -4 },
{ 143256, 10, -4 },
{ 134646, 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 },
{ 52616, 10, -4 },
{ 34527, 10, -4 },
{ 103598, 10, -4 },
{ 34614, 10, -4 },
{ 2, 10, 0 },
{ 43635, 10, -4 },
{ 2422, 10, -3 },
{ 109685, 10, -4 },
{ 107425, 10, -4 },
{ 1196, 10, -2 },
{ 117339, 10, -4 },
{ 123427, 10, -4 },
{ 133341, 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 },
{ 10365, 10, -3 },
{ 123374, 10, -4 },
{ 119712, 10, -4 }
},
y {
{ 4008, 10, -3 },
{ 31471, 10, -4 },
{ 20251, 10, -4 },
{ 5162, 10, -4 },
{ -6428, 10, -4 },
{ -38475, 10, -4 },
{ -16569, 10, -4 },
{ 15706, 10, -4 },
{ -28217, 10, -4 },
{ -1909, 10, -4 },
{ 5162, 10, -4 },
{ -11569, 10, -4 },
{ 144, 10, -2 },
{ -26228, 10, -4 },
{ 679, 10, -4 },
{ -18499, 10, -4 },
{ -13499, 10, -4 },
{ -13499, 10, -4 },
{ -3499, 10, -4 },
{ -3499, 10, -4 },
{ -20169, 10, -4 },
{ 1501, 10, -4 },
{ -29247, 10, -4 },
{ -28816, 10, -4 },
{ -33299, 10, -4 },
{ 24944, 10, -4 },
{ 7772, 10, -4 },
{ -3566, 10, -3 },
{ 157, 10, -3 },
{ -18937, 10, -4 },
{ 11917, 10, -4 },
{ -37722, 10, -4 },
{ 2625, 10, -3 },
{ 11986, 10, -4 },
{ -27272, 10, -4 },
{ 17194, 10, -4 },
{ -36728, 10, -4 },
{ 18316, 10, -4 },
{ 35489, 10, -4 },
{ 19622, 10, -4 },
{ 36794, 10, -4 },
{ 2886, 10, -3 },
{ 30166, 10, -4 },
{ 4079, 10, -4 },
{ 10317, 10, -4 },
{ -17557, 10, -4 },
{ -11569, 10, -4 },
{ 20595, 10, -4 },
{ 15742, 10, -4 },
{ -24623, 10, -4 },
{ -531, 10, -3 },
{ 2283, 10, -4 },
{ 6668, 10, -4 },
{ -8868, 10, -4 },
{ -6599, 10, -4 },
{ -28276, 10, -4 },
{ -2264, 10, -3 },
{ -28915, 10, -4 },
{ -37683, 10, -4 },
{ -37683, 10, -4 },
{ 31139, 10, -4 },
{ 26286, 10, -4 },
{ 3998, 10, -4 },
{ 2853, 10, -4 },
{ 11546, 10, -4 },
{ -398, 10, -2 },
{ -40274, 10, -4 },
{ -31519, 10, -4 },
{ -1592, 10, -4 },
{ -13247, 10, -4 },
{ 14954, 10, -4 },
{ -43354, 10, -4 },
{ 15065, 10, -4 },
{ -26606, 10, -4 },
{ 23394, 10, -4 },
{ -41761, 10, -4 },
{ -4008, 10, -3 },
{ 12588, 10, -4 },
{ 40407, 10, -4 },
{ 14703, 10, -4 },
{ 42522, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
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,
32,
33,
33,
34,
35,
38,
39,
40,
41
},
aid2 {
16,
23,
15,
13,
25,
18,
21,
22,
29,
23,
30,
31,
32,
34,
35,
36,
37,
38,
39,
36,
37,
40,
41,
42,
42
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 913, 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
2008D821B86CD80A76F2C0B5B997710866C601D8E90798D9F39EC0000000001200008000000000
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 "(10S,11S)-13-[(1R)-2-hydroxy-1-methyl-ethyl]-11,16-dimethy
l-10-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-9-oxa-13,16-dia
zatetracyclo[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 "(10S,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-10
-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-9-oxa-13,16-diazate
tracyclo[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 "(10S,11S)-13-[(2R)-1-hydroxypropan-2-
yl]-11,16-dimethyl-10-[[methyl-[[4-(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 "(10S,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-10
-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-9-oxa-13,16-diazate
tracyclo[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 "(10S,11S)-11,16-dimethyl-10-[[methyl-[[4-(trifluoromethyl)
phenyl]methyl]amino]methyl]-13-[(2R)-1-oxidanylpropan-2-yl]-9-oxa-13,16-diazat
etracyclo[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 "(10S,11S)-13-[(1R)-2-hydroxy-1-methyl-ethyl]-11,16-dimethy
l-10-[[methyl-[4-(trifluoromethyl)benzyl]amino]methyl]-9-oxa-13,16-diazatetrac
yclo[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
8-11-7-8-12-29(28)39(32)4)27-10-6-5-9-25(27)21-43-30(22)19-38(3)18-24-13-15-26
(16-14-24)34(35,36)37/h5-16,22-23,30,41H,17-21H2,1-4H3/t22-,23+,30+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RXMLNHHGSMPDLP-DDFCPOBKSA-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=C(C=C4)C(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)CC4=CC=C(C=C4
)C(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 { 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 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}