PC-Compounds ::= {
{
id {
id cid 46903299
},
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,
83,
84,
85,
86,
87,
88
},
element {
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,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45
},
aid2 {
8,
16,
14,
21,
79,
9,
11,
14,
10,
23,
24,
13,
20,
25,
8,
9,
12,
46,
10,
47,
48,
49,
50,
51,
21,
22,
52,
53,
54,
55,
14,
15,
17,
18,
19,
56,
57,
19,
26,
20,
27,
28,
29,
58,
59,
60,
61,
62,
30,
63,
64,
65,
66,
67,
68,
69,
70,
31,
71,
32,
72,
33,
73,
34,
74,
35,
36,
33,
75,
34,
76,
77,
78,
37,
80,
38,
81,
39,
82,
39,
83,
40,
41,
42,
43,
84,
44,
85,
45,
86,
45,
87,
88
},
order {
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 9,
bottom 12,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 10,
bottom 7,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 4,
top 21,
bottom 22,
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,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88
},
conformers {
{
x {
{ 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 },
{ 107425, 10, -4 },
{ 109685, 10, -4 },
{ 117339, 10, -4 },
{ 1196, 10, -2 },
{ 123427, 10, -4 },
{ 133341, 10, -4 },
{ 139429, 10, -4 },
{ 137168, 10, -4 },
{ 149343, 10, -4 },
{ 147082, 10, -4 },
{ 15317, 10, -3 },
{ 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 },
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{ 58015, 10, -4 },
{ 66485, 10, -4 },
{ 90362, 10, -4 },
{ 84726, 10, -4 },
{ 63071, 10, -4 },
{ 63071, 10, -4 },
{ 71839, 10, -4 },
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{ 8763, 10, -3 },
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{ 137056, 10, -4 },
{ 133394, 10, -4 },
{ 153118, 10, -4 },
{ 149455, 10, -4 },
{ 159317, 10, -4 }
},
y {
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{ -6742, 10, -4 },
{ -3879, 10, -3 },
{ -16883, 10, -4 },
{ 15391, 10, -4 },
{ -28532, 10, -4 },
{ -2224, 10, -4 },
{ 4847, 10, -4 },
{ -11883, 10, -4 },
{ 14086, 10, -4 },
{ -26543, 10, -4 },
{ 364, 10, -4 },
{ -18813, 10, -4 },
{ -13813, 10, -4 },
{ -13813, 10, -4 },
{ -3813, 10, -4 },
{ -3813, 10, -4 },
{ -20484, 10, -4 },
{ 1187, 10, -4 },
{ -29562, 10, -4 },
{ -29131, 10, -4 },
{ -33614, 10, -4 },
{ 2463, 10, -3 },
{ 7457, 10, -4 },
{ -35975, 10, -4 },
{ 1255, 10, -4 },
{ -19252, 10, -4 },
{ 11602, 10, -4 },
{ -38037, 10, -4 },
{ 25935, 10, -4 },
{ 11671, 10, -4 },
{ -27587, 10, -4 },
{ 16879, 10, -4 },
{ -37043, 10, -4 },
{ 35174, 10, -4 },
{ 18002, 10, -4 },
{ 36479, 10, -4 },
{ 19307, 10, -4 },
{ 28546, 10, -4 },
{ 29851, 10, -4 },
{ 21917, 10, -4 },
{ 3909, 10, -3 },
{ 23222, 10, -4 },
{ 40395, 10, -4 },
{ 32461, 10, -4 },
{ 3765, 10, -4 },
{ 10002, 10, -4 },
{ -17872, 10, -4 },
{ -11883, 10, -4 },
{ 2028, 10, -3 },
{ 15428, 10, -4 },
{ -24938, 10, -4 },
{ -5625, 10, -4 },
{ 1969, 10, -4 },
{ 6353, 10, -4 },
{ -9183, 10, -4 },
{ -6913, 10, -4 },
{ -2859, 10, -3 },
{ -22955, 10, -4 },
{ -2923, 10, -3 },
{ -37998, 10, -4 },
{ -37998, 10, -4 },
{ 30824, 10, -4 },
{ 25972, 10, -4 },
{ 3683, 10, -4 },
{ 2539, 10, -4 },
{ 11232, 10, -4 },
{ -40115, 10, -4 },
{ -40589, 10, -4 },
{ -31834, 10, -4 },
{ -1907, 10, -4 },
{ -13562, 10, -4 },
{ 14639, 10, -4 },
{ -43669, 10, -4 },
{ 1475, 10, -3 },
{ -26921, 10, -4 },
{ 23079, 10, -4 },
{ -42076, 10, -4 },
{ -40395, 10, -4 },
{ 40093, 10, -4 },
{ 12273, 10, -4 },
{ 42207, 10, -4 },
{ 14388, 10, -4 },
{ 16189, 10, -4 },
{ 44008, 10, -4 },
{ 18304, 10, -4 },
{ 46123, 10, -4 },
{ 33271, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
8,
11,
13,
15,
17,
17,
18,
18,
19,
20,
26,
27,
28,
29,
30,
30,
31,
32,
35,
36,
37,
38,
40,
40,
41,
42,
43,
44
},
aid2 {
13,
20,
12,
10,
22,
15,
18,
19,
26,
20,
27,
28,
29,
31,
32,
33,
34,
35,
36,
33,
34,
37,
38,
39,
39,
41,
42,
43,
44,
45,
45
}
}
}
}
}
},
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 { 933, 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 4
},
{
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 7
},
{
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 '00000371F07F30000000000000000000000000000001600000003060
C180000000005801F400001E00000800000D3CE19E0632C0F30C1600A803257254008280202702
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 "(10R,11R)-13-[(1R)-2-hydroxy-1-methyl-ethyl]-11,16-dimethy
l-10-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-9-oxa-13,16-diazatetracycl
o[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 "(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-10
-[[methyl-[(4-phenylphenyl)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 "(10R,11R)-13-[(2R)-1-hydroxypropan-2-
yl]-11,16-dimethyl-10-[[methyl-[(4-phenylphenyl)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 "(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-10
-[[methyl-[(4-phenylphenyl)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 "(10R,11R)-11,16-dimethyl-10-[[methyl-[(4-phenylphenyl)meth
yl]amino]methyl]-13-[(2R)-1-oxidanylpropan-2-yl]-9-oxa-13,16-diazatetracyclo[1
3.7.0.02,7.017,22]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 "(10R,11R)-13-[(1R)-2-hydroxy-1-methyl-ethyl]-11,16-dimethy
l-10-[[methyl-(4-phenylbenzyl)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/C39H43N3O3/c1-27-22-42(28(2)25-43)39(44)38-37(34-
16-10-11-17-35(34)41(38)4)33-15-9-8-14-32(33)26-45-36(27)24-40(3)23-29-18-20-3
1(21-19-29)30-12-6-5-7-13-30/h5-21,27-28,36,43H,22-26H2,1-4H3/t27-,28-,36+/m1/
s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LYMUYLCMDRKWKZ-YZZMFXRHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 66, 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 "601.33044224"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C39H43N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "601.8"
},
{
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)C5=CC=CC
=C5)C6=CC=CC=C6N2C)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
)C5=CC=CC=C5)C6=CC=CC=C6N2C)[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 "601.33044224"
}
},
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
}
}
}