PC-Compounds ::= {
{
id {
id cid 5311501
},
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
},
element {
o,
o,
o,
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,
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,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
30,
30,
31,
31,
32
},
aid2 {
9,
13,
17,
18,
21,
6,
8,
10,
7,
14,
15,
7,
9,
33,
34,
35,
11,
13,
36,
37,
12,
16,
12,
19,
21,
20,
17,
38,
39,
18,
40,
41,
42,
43,
44,
45,
46,
47,
48,
22,
49,
22,
50,
23,
51,
24,
25,
26,
27,
28,
52,
29,
30,
31,
53,
29,
54,
55,
32,
56,
32,
57,
58
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 4,
top 9,
bottom 7,
below 33,
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
},
conformers {
{
x {
{ 70059, 10, -4 },
{ 11336, 10, -3 },
{ 55707, 10, -4 },
{ 70059, 10, -4 },
{ 9604, 10, -3 },
{ 78719, 10, -4 },
{ 87379, 10, -4 },
{ 61399, 10, -4 },
{ 78719, 10, -4 },
{ 66408, 10, -4 },
{ 52459, 10, -4 },
{ 56472, 10, -4 },
{ 61399, 10, -4 },
{ 1047, 10, -2 },
{ 9604, 10, -3 },
{ 72113, 10, -4 },
{ 11336, 10, -3 },
{ 1047, 10, -2 },
{ 43399, 10, -4 },
{ 52459, 10, -4 },
{ 51094, 10, -4 },
{ 43399, 10, -4 },
{ 41104, 10, -4 },
{ 35726, 10, -4 },
{ 36491, 10, -4 },
{ 25736, 10, -4 },
{ 40673, 10, -4 },
{ 26501, 10, -4 },
{ 21123, 10, -4 },
{ 2, 10, 0 },
{ 3514, 10, -3 },
{ 24733, 10, -4 },
{ 78719, 10, -4 },
{ 91365, 10, -4 },
{ 83394, 10, -4 },
{ 8084, 10, -3 },
{ 84825, 10, -4 },
{ 108685, 10, -4 },
{ 100715, 10, -4 },
{ 89934, 10, -4 },
{ 93919, 10, -4 },
{ 77205, 10, -4 },
{ 7565, 10, -3 },
{ 67021, 10, -4 },
{ 119466, 10, -4 },
{ 115481, 10, -4 },
{ 100715, 10, -4 },
{ 108685, 10, -4 },
{ 38041, 10, -4 },
{ 52531, 10, -4 },
{ 38041, 10, -4 },
{ 39825, 10, -4 },
{ 4687, 10, -3 },
{ 23641, 10, -4 },
{ 14929, 10, -4 },
{ 1381, 10, -3 },
{ 38021, 10, -4 },
{ 21379, 10, -4 }
},
y {
{ -31752, 10, -4 },
{ -26752, 10, -4 },
{ 1499, 10, -3 },
{ -11752, 10, -4 },
{ -16752, 10, -4 },
{ -16752, 10, -4 },
{ -11752, 10, -4 },
{ -16752, 10, -4 },
{ -26752, 10, -4 },
{ -2509, 10, -4 },
{ -11406, 10, -4 },
{ -2313, 10, -4 },
{ -26752, 10, -4 },
{ -11752, 10, -4 },
{ -26752, 10, -4 },
{ 5704, 10, -4 },
{ -16752, 10, -4 },
{ -31752, 10, -4 },
{ -16544, 10, -4 },
{ -32099, 10, -4 },
{ 6118, 10, -4 },
{ -2696, 10, -3 },
{ 5676, 10, -4 },
{ 14107, 10, -4 },
{ -3196, 10, -4 },
{ 13666, 10, -4 },
{ 23274, 10, -4 },
{ -3638, 10, -4 },
{ 4793, 10, -4 },
{ 2236, 10, -3 },
{ 32099, 10, -4 },
{ 31639, 10, -4 },
{ -10552, 10, -4 },
{ -7003, 10, -4 },
{ -7003, 10, -4 },
{ -32578, 10, -4 },
{ -25676, 10, -4 },
{ -7003, 10, -4 },
{ -7003, 10, -4 },
{ -25676, 10, -4 },
{ -32578, 10, -4 },
{ 2166, 10, -4 },
{ 10796, 10, -4 },
{ 9241, 10, -4 },
{ -17829, 10, -4 },
{ -10926, 10, -4 },
{ -36502, 10, -4 },
{ -36502, 10, -4 },
{ -13424, 10, -4 },
{ -38298, 10, -4 },
{ -30081, 10, -4 },
{ -8424, 10, -4 },
{ 23476, 10, -4 },
{ -9139, 10, -4 },
{ 4519, 10, -4 },
{ 22015, 10, -4 },
{ 37589, 10, -4 },
{ 36853, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
6,
8,
8,
10,
11,
11,
13,
19,
20,
23,
23,
24,
24,
25,
26,
26,
27,
28,
30,
31
},
aid2 {
8,
10,
7,
11,
13,
12,
12,
19,
20,
22,
22,
24,
25,
26,
27,
28,
29,
30,
31,
29,
32,
32
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 68, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 4
},
{
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 "2021.10.14"
},
value binary '00000371E07B30000000000000000000000000000001600000003C78
C1020000000058F1F400001E00000000000C2CE19E0632C6F30C1400A803A47244048288202560
2008D8213F4CD80E66FAC4B59B9739A8E6C011D8E9C79CDCF3CE80000300001210000000060000
242000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(11R)-2-methyl-11-(morpholinomethyl)-9-oxa-1-azatricyclo[
6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-(1-naphthyl)methanone"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(11R)-2-methyl-11-(4-morpholinylmethyl)-9-oxa-1-azatricyc
lo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-(1-naphthalenyl)methanone"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(11R)-2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-a
zatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-naphthalen-
1-ylmethanone"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(11R)-2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-azatricy
clo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-naphthalen-1-ylmethanone"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(11R)-2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-azatricy
clo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-naphthalen-1-yl-methanone"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(11R)-2-methyl-11-(morpholinomethyl)-9-oxa-1-azatricyclo[
6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-(1-naphthyl)methanone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(
19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,
12-17H2,1H3/t20-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HQVHOQAKMCMIIM-HXUWFJFHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 44, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "426.19434270"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C27H26N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "426.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C(C2=C3N1C(COC3=CC=C2)CN4CCOCC4)C(=O)C5=CC=CC6=CC=CC=C
65"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C(C2=C3N1[C@@H](COC3=CC=C2)CN4CCOCC4)C(=O)C5=CC=CC6=CC
=CC=C65"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 437, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "426.19434270"
}
},
count {
heavy-atom 32,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}