PC-Compounds ::= {
{
id {
id cid 46903262
},
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,
36,
37,
37,
38,
39,
39,
40,
41,
41,
41
},
aid2 {
9,
17,
15,
22,
75,
38,
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,
76,
39,
77,
40,
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,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
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 11,
bottom 8,
below 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 5,
top 23,
bottom 22,
below 48,
parity counterclockwise,
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 },
{ 121166, 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 },
{ 13108, 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 },
{ 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 },
{ 10365, 10, -3 },
{ 107313, 10, -4 },
{ 123374, 10, -4 },
{ 129574, 10, -4 },
{ 13189, 10, -3 },
{ 137227, 10, -4 },
{ 130271, 10, -4 }
},
y {
{ 1533, 10, -4 },
{ -10056, 10, -4 },
{ -42104, 10, -4 },
{ 42404, 10, -4 },
{ -20198, 10, -4 },
{ 12077, 10, -4 },
{ -31846, 10, -4 },
{ -5538, 10, -4 },
{ 1533, 10, -4 },
{ -15198, 10, -4 },
{ 10772, 10, -4 },
{ -29857, 10, -4 },
{ -295, 10, -3 },
{ -22128, 10, -4 },
{ -17128, 10, -4 },
{ -17128, 10, -4 },
{ -7128, 10, -4 },
{ -7128, 10, -4 },
{ -23798, 10, -4 },
{ -2128, 10, -4 },
{ -32876, 10, -4 },
{ -32445, 10, -4 },
{ -36928, 10, -4 },
{ 21316, 10, -4 },
{ 4143, 10, -4 },
{ -39289, 10, -4 },
{ -2059, 10, -4 },
{ -22566, 10, -4 },
{ 8288, 10, -4 },
{ -41351, 10, -4 },
{ 22621, 10, -4 },
{ 8357, 10, -4 },
{ -30902, 10, -4 },
{ 13565, 10, -4 },
{ -40357, 10, -4 },
{ 3186, 10, -3 },
{ 14687, 10, -4 },
{ 33165, 10, -4 },
{ 15993, 10, -4 },
{ 25231, 10, -4 },
{ 43709, 10, -4 },
{ 45, 10, -3 },
{ 6688, 10, -4 },
{ -21186, 10, -4 },
{ -15198, 10, -4 },
{ 16966, 10, -4 },
{ 12114, 10, -4 },
{ -28252, 10, -4 },
{ -8939, 10, -4 },
{ -1345, 10, -4 },
{ 3039, 10, -4 },
{ -12497, 10, -4 },
{ -10228, 10, -4 },
{ -31905, 10, -4 },
{ -26269, 10, -4 },
{ -32544, 10, -4 },
{ -41312, 10, -4 },
{ -41312, 10, -4 },
{ 2751, 10, -3 },
{ 22658, 10, -4 },
{ 369, 10, -4 },
{ -776, 10, -4 },
{ 7918, 10, -4 },
{ -43429, 10, -4 },
{ -43903, 10, -4 },
{ -35148, 10, -4 },
{ -5221, 10, -4 },
{ -16876, 10, -4 },
{ 11325, 10, -4 },
{ -46983, 10, -4 },
{ 11436, 10, -4 },
{ -30235, 10, -4 },
{ 19765, 10, -4 },
{ -4539, 10, -3 },
{ -43709, 10, -4 },
{ 36778, 10, -4 },
{ 8959, 10, -4 },
{ 11074, 10, -4 },
{ 26041, 10, -4 },
{ 37562, 10, -4 },
{ 44518, 10, -4 },
{ 49856, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
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 "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 { 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
2008D821BE6CD80E76F2C4B5BB97712866C611D8E907B8D9F39E80000100001200000000020000
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-[(1S)-2-hydroxy-1-methyl-ethyl]-10-[[(3-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 "(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-10-[[(3-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 "(10R,11R)-13-[(2S)-1-hydroxypropan-2-
yl]-10-[[(3-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 "(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-10-[[(3-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 "(10R,11R)-10-[[(3-methoxyphenyl)methyl-methyl-amino]methyl
]-11,16-dimethyl-13-[(2S)-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-[(1S)-2-hydroxy-1-methyl-ethyl]-10-[[m-anisyl
(methyl)amino]methyl]-11,16-dimethyl-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(29-
15-8-9-16-30(29)36(33)4)28-14-7-6-12-26(28)22-41-31(23)20-35(3)19-25-11-10-13-
27(17-25)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 "DIYZUOHLOSFTTI-OXYPMYLPSA-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=C4)OC)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(=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
}
}
}