PC-Compounds ::= {
{
id {
id cid 60185751
},
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,
89
},
element {
o,
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,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
35,
36,
36,
37,
37,
38,
38,
39,
39,
41,
41,
42,
42,
43,
43,
44,
44,
45,
45,
46
},
aid2 {
9,
17,
15,
22,
80,
40,
41,
10,
12,
15,
11,
24,
25,
14,
21,
26,
9,
10,
13,
47,
11,
48,
49,
50,
51,
52,
22,
23,
53,
54,
55,
56,
15,
16,
18,
19,
20,
57,
58,
20,
27,
21,
28,
29,
30,
59,
60,
61,
62,
63,
31,
64,
65,
66,
67,
68,
69,
70,
71,
32,
72,
33,
73,
34,
74,
35,
75,
36,
37,
34,
76,
35,
77,
78,
79,
38,
81,
39,
82,
40,
83,
40,
84,
42,
43,
44,
85,
45,
86,
46,
87,
46,
88,
89
},
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,
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 13,
bottom 10,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 11,
bottom 8,
below 48,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 5,
top 22,
bottom 23,
below 53,
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,
89
},
conformers {
{
x {
{ 66115, 10, -4 },
{ 68186, 10, -4 },
{ 86774, 10, -4 },
{ 133341, 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 },
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{ 36425, 10, -4 },
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{ 40476, 10, -4 },
{ 84185, 10, -4 },
{ 67455, 10, -4 },
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{ 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 },
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{ 131133, 10, -4 },
{ 147194, 10, -4 }
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y {
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{ -2547, 10, -3 },
{ 6805, 10, -4 },
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{ -1081, 10, -3 },
{ -3739, 10, -4 },
{ -2047, 10, -3 },
{ 55, 10, -2 },
{ -35129, 10, -4 },
{ -8222, 10, -4 },
{ -274, 10, -2 },
{ -224, 10, -2 },
{ -224, 10, -2 },
{ -124, 10, -2 },
{ -124, 10, -2 },
{ -2907, 10, -3 },
{ -74, 10, -2 },
{ -38148, 10, -4 },
{ -37717, 10, -4 },
{ -422, 10, -2 },
{ 16044, 10, -4 },
{ -1129, 10, -4 },
{ -44561, 10, -4 },
{ -7331, 10, -4 },
{ -27838, 10, -4 },
{ 3016, 10, -4 },
{ -46623, 10, -4 },
{ 17349, 10, -4 },
{ 3085, 10, -4 },
{ -36174, 10, -4 },
{ 8293, 10, -4 },
{ -45629, 10, -4 },
{ 9415, 10, -4 },
{ 26588, 10, -4 },
{ 10721, 10, -4 },
{ 27893, 10, -4 },
{ 19959, 10, -4 },
{ 30503, 10, -4 },
{ 31809, 10, -4 },
{ 38437, 10, -4 },
{ 41048, 10, -4 },
{ 47676, 10, -4 },
{ 48981, 10, -4 },
{ -4822, 10, -4 },
{ 1416, 10, -4 },
{ -26458, 10, -4 },
{ -2047, 10, -3 },
{ 11694, 10, -4 },
{ 6841, 10, -4 },
{ -33524, 10, -4 },
{ -14211, 10, -4 },
{ -6617, 10, -4 },
{ -2233, 10, -4 },
{ -17769, 10, -4 },
{ -155, 10, -2 },
{ -37177, 10, -4 },
{ -31541, 10, -4 },
{ -37816, 10, -4 },
{ -46584, 10, -4 },
{ -46584, 10, -4 },
{ 22238, 10, -4 },
{ 17386, 10, -4 },
{ -4903, 10, -4 },
{ -6048, 10, -4 },
{ 2646, 10, -4 },
{ -48701, 10, -4 },
{ -49175, 10, -4 },
{ -4042, 10, -3 },
{ -10493, 10, -4 },
{ -22148, 10, -4 },
{ 6053, 10, -4 },
{ -52256, 10, -4 },
{ 6164, 10, -4 },
{ -35507, 10, -4 },
{ 14493, 10, -4 },
{ -50662, 10, -4 },
{ -48981, 10, -4 },
{ 3687, 10, -4 },
{ 31506, 10, -4 },
{ 5802, 10, -4 },
{ 33621, 10, -4 },
{ 2689, 10, -3 },
{ 37628, 10, -4 },
{ 41857, 10, -4 },
{ 52594, 10, -4 },
{ 54709, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
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 {
7,
7,
8,
9,
12,
14,
16,
18,
18,
19,
19,
20,
21,
27,
28,
29,
30,
31,
31,
32,
33,
36,
37,
38,
39,
41,
41,
42,
43,
44,
45
},
aid2 {
14,
21,
13,
11,
23,
16,
19,
20,
27,
21,
28,
29,
30,
32,
33,
34,
35,
36,
37,
34,
35,
38,
39,
40,
40,
42,
43,
44,
45,
46,
46
}
}
}
}
}
},
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 { 952, 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 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 8
},
{
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 '00000371F07F38000000000000000000000000000001600000003060
C180000000005801F400001E00000800000D3CE19E0632C6F30C1600A803257254008288202722
2008D821BE6CD80E76F2C4B5BB977928E6C611D8E90798D9F39EA0000000001200004000000000
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,11S)-13-[(1R)-2-hydroxy-1-methyl-ethyl]-11,16-dimethy
l-10-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-9-oxa-13,16-diazatetracyc
lo[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,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-10
-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-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 "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(10R,11S)-13-[(2R)-1-hydroxypropan-2-
yl]-11,16-dimethyl-10-[[methyl-[(4-phenoxyphenyl)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,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-10
-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-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 "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(10R,11S)-11,16-dimethyl-10-[[methyl-[(4-phenoxyphenyl)met
hyl]amino]methyl]-13-[(2R)-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 "(10R,11S)-13-[(1R)-2-hydroxy-1-methyl-ethyl]-11,16-dimethy
l-10-[[methyl-(4-phenoxybenzyl)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/C39H43N3O4/c1-27-22-42(28(2)25-43)39(44)38-37(34-
16-10-11-17-35(34)41(38)4)33-15-9-8-12-30(33)26-45-36(27)24-40(3)23-29-18-20-3
2(21-19-29)46-31-13-6-5-7-14-31/h5-21,27-28,36,43H,22-26H2,1-4H3/t27-,28+,36-/
m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RZBAHHBRQVWZMS-DJSUPVAQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 65, 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 "617.32535686"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C39H43N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "617.8"
},
{
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)OC5=CC=C
C=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)
OC5=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 { 672, 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 "617.32535686"
}
},
count {
heavy-atom 46,
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
}
}
}