PC-Compounds ::= {
{
id {
id cid 54645986
},
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
},
element {
o,
o,
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,
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,
2,
3,
3,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
20,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
27
},
aid2 {
11,
12,
9,
14,
16,
41,
19,
24,
25,
19,
22,
23,
20,
26,
27,
9,
10,
13,
28,
11,
29,
12,
30,
31,
16,
32,
15,
33,
14,
17,
18,
19,
34,
35,
36,
37,
20,
38,
21,
39,
21,
40,
24,
42,
43,
25,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55
},
order {
single,
single,
single,
single,
single,
single,
double,
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,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 10,
bottom 13,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 2,
top 11,
bottom 8,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 16,
bottom 9,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 10,
bottom 15,
below 33,
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
},
conformers {
{
x {
{ 8378, 10, -3 },
{ 58507, 10, -4 },
{ 89488, 10, -4 },
{ 10014, 10, -3 },
{ 117001, 10, -4 },
{ 103676, 10, -4 },
{ 29789, 10, -4 },
{ 63507, 10, -4 },
{ 66597, 10, -4 },
{ 70356, 10, -4 },
{ 76751, 10, -4 },
{ 80562, 10, -4 },
{ 53507, 10, -4 },
{ 50417, 10, -4 },
{ 87224, 10, -4 },
{ 79731, 10, -4 },
{ 46657, 10, -4 },
{ 40263, 10, -4 },
{ 97014, 10, -4 },
{ 36452, 10, -4 },
{ 33233, 10, -4 },
{ 100549, 10, -4 },
{ 113466, 10, -4 },
{ 107212, 10, -4 },
{ 120128, 10, -4 },
{ 2, 10, 0 },
{ 32916, 10, -4 },
{ 5999, 10, -3 },
{ 683, 10, -2 },
{ 65057, 10, -4 },
{ 7262, 10, -3 },
{ 82803, 10, -4 },
{ 86629, 10, -4 },
{ 81954, 10, -4 },
{ 89525, 10, -4 },
{ 79443, 10, -4 },
{ 73582, 10, -4 },
{ 48641, 10, -4 },
{ 38415, 10, -4 },
{ 27174, 10, -4 },
{ 91335, 10, -4 },
{ 95086, 10, -4 },
{ 96714, 10, -4 },
{ 118736, 10, -4 },
{ 111165, 10, -4 },
{ 101942, 10, -4 },
{ 109512, 10, -4 },
{ 125591, 10, -4 },
{ 123964, 10, -4 },
{ 21266, 10, -4 },
{ 13931, 10, -4 },
{ 18734, 10, -4 },
{ 27027, 10, -4 },
{ 34855, 10, -4 },
{ 38805, 10, -4 }
},
y {
{ 7196, 10, -4 },
{ 18438, 10, -4 },
{ 26621, 10, -4 },
{ 1372, 10, -4 },
{ -30498, 10, -4 },
{ -15583, 10, -4 },
{ -10168, 10, -4 },
{ 305, 10, -3 },
{ 12561, 10, -4 },
{ -4797, 10, -4 },
{ 14883, 10, -4 },
{ -271, 10, -3 },
{ 305, 10, -3 },
{ 12561, 10, -4 },
{ -10168, 10, -4 },
{ 24429, 10, -4 },
{ -4797, 10, -4 },
{ 14883, 10, -4 },
{ -8126, 10, -4 },
{ -271, 10, -3 },
{ 7196, 10, -4 },
{ -25082, 10, -4 },
{ -13542, 10, -4 },
{ -32539, 10, -4 },
{ -20999, 10, -4 },
{ -8126, 10, -4 },
{ -19666, 10, -4 },
{ -4688, 10, -4 },
{ 20888, 10, -4 },
{ -8015, 10, -4 },
{ -1057, 10, -3 },
{ 16231, 10, -4 },
{ -1433, 10, -4 },
{ -13433, 10, -4 },
{ -15925, 10, -4 },
{ 30622, 10, -4 },
{ 2522, 10, -3 },
{ -10671, 10, -4 },
{ 20801, 10, -4 },
{ 8509, 10, -4 },
{ 32539, 10, -4 },
{ -2215, 10, -3 },
{ -29953, 10, -4 },
{ -10277, 10, -4 },
{ -7784, 10, -4 },
{ -35804, 10, -4 },
{ -38296, 10, -4 },
{ -23931, 10, -4 },
{ -16128, 10, -4 },
{ -2057, 10, -4 },
{ -686, 10, -3 },
{ -14196, 10, -4 },
{ -21605, 10, -4 },
{ -25555, 10, -4 },
{ -17728, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
9,
11,
12,
13,
13,
14,
17,
18,
20
},
aid2 {
28,
29,
16,
15,
14,
17,
18,
20,
21,
21
}
}
}
}
}
},
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 { 525, 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 6
},
{
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 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 "2021.05.07"
},
value binary '00000371E07B38000000000000000000000000000001200000003C48
80000000000048010000001E00000800000D1CE1980632C6830006008802255250008208002122
000888010E6C880F3636C4B19B877828E7E611DBE807F8F8FF8E80400040000800000080008000
100000000000000000'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 "2-[(1S,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4
,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-1-morpholino-ethanone"
},
{
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 "2-[(1S,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4
,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-1-(4-morpholinyl)ethanone"
},
{
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 "2-[(1S,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1
H-pyrano[3,4-b][1]benzofuran-3-yl]-1-morpholin-4-ylethanone"
},
{
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 "2-[(1S,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4
,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-1-morpholin-4-ylethanone"
},
{
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 "2-[(1S,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4
,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-1-morpholin-4-yl-ethanone"
},
{
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 "2-[(1S,3S,4aS,9aR)-6-(dimethylamino)-1-methylol-3,4,4a,9a-
tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-1-morpholino-ethanone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H28N2O5/c1-21(2)13-3-4-17-15(9-13)16-10-14(26-
18(12-23)20(16)27-17)11-19(24)22-5-7-25-8-6-22/h3-4,9,14,16,18,20,23H,5-8,10-1
2H2,1-2H3/t14-,16-,18-,20+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DDTRWXBYMDYHEQ-PFSLXQJOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 4, 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 "376.19982200"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H28N2O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "376.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)C1=CC2=C(C=C1)OC3C2CC(OC3CO)CC(=O)N4CCOCC4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)C1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)N4
CCOCC4"
},
{
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 { 715, 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 "376.19982200"
}
},
count {
heavy-atom 27,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}