PC-Compounds ::= {
{
id {
id cid 60190264
},
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 {
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,
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,
37,
37,
38,
38,
39,
39,
40,
41,
41,
41
},
aid2 {
9,
17,
15,
22,
75,
36,
41,
10,
12,
15,
11,
24,
25,
14,
21,
26,
9,
10,
13,
42,
11,
43,
44,
45,
46,
47,
22,
23,
48,
49,
50,
51,
15,
16,
18,
19,
20,
52,
53,
20,
27,
21,
28,
29,
30,
54,
55,
56,
57,
58,
31,
59,
60,
61,
62,
63,
64,
65,
66,
32,
67,
33,
68,
34,
69,
35,
70,
36,
37,
34,
71,
35,
72,
73,
74,
38,
39,
76,
40,
77,
40,
78,
79,
80,
81,
82
},
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,
single,
double,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 10,
bottom 13,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 8,
bottom 11,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 5,
top 22,
bottom 23,
below 48,
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
},
conformers {
{
x {
{ 66115, 10, -4 },
{ 68186, 10, -4 },
{ 86774, 10, -4 },
{ 101337, 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 },
{ 105164, 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 },
{ 110892, 10, -4 },
{ 107536, 10, -4 },
{ 99436, 10, -4 }
},
y {
{ -1129, 10, -4 },
{ -12718, 10, -4 },
{ -44766, 10, -4 },
{ 37132, 10, -4 },
{ -22859, 10, -4 },
{ 9415, 10, -4 },
{ -34507, 10, -4 },
{ -82, 10, -2 },
{ -1129, 10, -4 },
{ -17859, 10, -4 },
{ 811, 10, -3 },
{ -32518, 10, -4 },
{ -5612, 10, -4 },
{ -24789, 10, -4 },
{ -19789, 10, -4 },
{ -19789, 10, -4 },
{ -9789, 10, -4 },
{ -9789, 10, -4 },
{ -2646, 10, -3 },
{ -4789, 10, -4 },
{ -35538, 10, -4 },
{ -35106, 10, -4 },
{ -39589, 10, -4 },
{ 18654, 10, -4 },
{ 1482, 10, -4 },
{ -4195, 10, -3 },
{ -4721, 10, -4 },
{ -25228, 10, -4 },
{ 5626, 10, -4 },
{ -44013, 10, -4 },
{ 19959, 10, -4 },
{ 5695, 10, -4 },
{ -33563, 10, -4 },
{ 10904, 10, -4 },
{ -43019, 10, -4 },
{ 29198, 10, -4 },
{ 12026, 10, -4 },
{ 30503, 10, -4 },
{ 13331, 10, -4 },
{ 2257, 10, -3 },
{ 4637, 10, -3 },
{ -2211, 10, -4 },
{ 4026, 10, -4 },
{ -23848, 10, -4 },
{ -17859, 10, -4 },
{ 14304, 10, -4 },
{ 9452, 10, -4 },
{ -30914, 10, -4 },
{ -116, 10, -2 },
{ -4007, 10, -4 },
{ 377, 10, -4 },
{ -15158, 10, -4 },
{ -12889, 10, -4 },
{ -34566, 10, -4 },
{ -2893, 10, -3 },
{ -35205, 10, -4 },
{ -43974, 10, -4 },
{ -43974, 10, -4 },
{ 24848, 10, -4 },
{ 19996, 10, -4 },
{ -2293, 10, -4 },
{ -3437, 10, -4 },
{ 5256, 10, -4 },
{ -46091, 10, -4 },
{ -46565, 10, -4 },
{ -3781, 10, -3 },
{ -7882, 10, -4 },
{ -19537, 10, -4 },
{ 8664, 10, -4 },
{ -49645, 10, -4 },
{ 8775, 10, -4 },
{ -32896, 10, -4 },
{ 17104, 10, -4 },
{ -48052, 10, -4 },
{ -4637, 10, -3 },
{ 6298, 10, -4 },
{ 36232, 10, -4 },
{ 8412, 10, -4 },
{ 23379, 10, -4 },
{ 43998, 10, -4 },
{ 52098, 10, -4 },
{ 48743, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
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 {
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
},
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
}
}
}
}
}
},
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 { 843, 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 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 '00000371F07F38000000000000000000000000000001600000003060
C000000000005801F400001E00000800000D3CE19E0632C6F30C1600A803257254008288202722
2008D821BE6CD80E76F2C4B5BB97712866C611D8E90798D9F39E80000000001A00000000000000
340000000000000000'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,11R)-13-[(1R)-2-hydroxy-1-methyl-ethyl]-10-[[(2-metho
xyphenyl)methyl-methyl-amino]methyl]-11,16-dimethyl-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 "(10S,11R)-13-[(2R)-1-hydroxypropan-2-yl]-10-[[(2-methoxyph
enyl)methyl-methylamino]methyl]-11,16-dimethyl-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 "(10S,11R)-13-[(2R)-1-hydroxypropan-2-
yl]-10-[[(2-methoxyphenyl)methyl-methylamino]methyl]-11,16-dimethyl-9-oxa-13,1
6-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,11R)-13-[(2R)-1-hydroxypropan-2-yl]-10-[[(2-methoxyph
enyl)methyl-methylamino]methyl]-11,16-dimethyl-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 "(10S,11R)-10-[[(2-methoxyphenyl)methyl-methyl-amino]methyl
]-11,16-dimethyl-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 "(10S,11R)-13-[(1R)-2-hydroxy-1-methyl-ethyl]-11,16-dimethy
l-10-[[methyl(o-anisyl)amino]methyl]-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.0
17,22]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/C34H41N3O4/c1-23-18-37(24(2)21-38)34(39)33-32(28-
15-9-10-16-29(28)36(33)4)27-14-8-6-13-26(27)22-41-31(23)20-35(3)19-25-12-7-11-
17-30(25)40-5/h6-17,23-24,31,38H,18-22H2,1-5H3/t23-,24-,31-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PXTAJCBIEWVLMA-OVMXQCPESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 5, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "555.30970680"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C34H41N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "555.7"
},
{
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=C4OC)C5=CC=C
C=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=CC=C4
OC)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 { 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 "555.30970680"
}
},
count {
heavy-atom 41,
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
}
}
}