PC-Compounds ::= {
{
id {
id cid 7428251
},
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
},
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,
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,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
13,
13,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27
},
aid2 {
6,
7,
12,
14,
8,
9,
12,
13,
16,
19,
8,
10,
28,
9,
11,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
14,
14,
15,
17,
18,
17,
20,
40,
23,
24,
21,
41,
22,
42,
22,
43,
44,
25,
45,
26,
46,
27,
47,
27,
48,
49
},
order {
single,
single,
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,
single,
double,
single,
single,
double,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 1,
top 8,
bottom 10,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 1,
top 11,
bottom 9,
below 29,
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
},
conformers {
{
x {
{ 52531, 10, -4 },
{ 33426, 10, -4 },
{ 59674, 10, -4 },
{ 46318, 10, -4 },
{ 3732, 10, -3 },
{ 59209, 10, -4 },
{ 42746, 10, -4 },
{ 56103, 10, -4 },
{ 39639, 10, -4 },
{ 68994, 10, -4 },
{ 36067, 10, -4 },
{ 43211, 10, -4 },
{ 46783, 10, -4 },
{ 49889, 10, -4 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 46783, 10, -4 },
{ 62619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 67619, 10, -4 },
{ 67619, 10, -4 },
{ 77619, 10, -4 },
{ 77619, 10, -4 },
{ 82619, 10, -4 },
{ 61135, 10, -4 },
{ 44672, 10, -4 },
{ 62241, 10, -4 },
{ 56308, 10, -4 },
{ 35814, 10, -4 },
{ 3417, 10, -3 },
{ 67716, 10, -4 },
{ 75061, 10, -4 },
{ 70273, 10, -4 },
{ 31453, 10, -4 },
{ 31927, 10, -4 },
{ 40682, 10, -4 },
{ 48709, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 64519, 10, -4 },
{ 64519, 10, -4 },
{ 80719, 10, -4 },
{ 80719, 10, -4 },
{ 88819, 10, -4 }
},
y {
{ -29065, 10, -4 },
{ 1513, 10, -4 },
{ 4831, 10, -4 },
{ -10055, 10, -4 },
{ 19446, 10, -4 },
{ -21622, 10, -4 },
{ -27003, 10, -4 },
{ -12117, 10, -4 },
{ -17498, 10, -4 },
{ -23684, 10, -4 },
{ -34446, 10, -4 },
{ -55, 10, -3 },
{ 16399, 10, -4 },
{ 6893, 10, -4 },
{ 24446, 10, -4 },
{ 29446, 10, -4 },
{ 32493, 10, -4 },
{ 24446, 10, -4 },
{ 14446, 10, -4 },
{ 34446, 10, -4 },
{ 19446, 10, -4 },
{ 29446, 10, -4 },
{ 33106, 10, -4 },
{ 15786, 10, -4 },
{ 33106, 10, -4 },
{ 15786, 10, -4 },
{ 24446, 10, -4 },
{ -27515, 10, -4 },
{ -32896, 10, -4 },
{ -11243, 10, -4 },
{ -592, 10, -3 },
{ -12619, 10, -4 },
{ -20418, 10, -4 },
{ -29751, 10, -4 },
{ -24963, 10, -4 },
{ -17618, 10, -4 },
{ -30305, 10, -4 },
{ -39061, 10, -4 },
{ -38587, 10, -4 },
{ 38386, 10, -4 },
{ 8246, 10, -4 },
{ 40646, 10, -4 },
{ 16346, 10, -4 },
{ 32546, 10, -4 },
{ 38476, 10, -4 },
{ 10416, 10, -4 },
{ 38476, 10, -4 },
{ 10416, 10, -4 },
{ 24446, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
5,
6,
7,
13,
15,
16,
16,
18,
18,
19,
20,
21,
23,
24,
25,
26
},
aid2 {
13,
16,
19,
10,
11,
15,
17,
17,
20,
23,
24,
21,
22,
22,
25,
26,
27,
27
}
}
}
}
}
},
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 { 55, 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 "2021.05.07"
},
value ival 3
},
{
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 0
},
{
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 3
},
{
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 '00000371E07B30000000000000000000000000000001600000003C58
8000000000005801F000001E00000000000C1CE19E063EC0B30C1C00A803B57754008280203702
2008D821B864D80A20FAC0D5B1872108608600D8C9071889C09E80000000000000000000000000
000000000000000000'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 "1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(2-phenylindolizi
n-3-yl)ethane-1,2-dione"
},
{
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 "1-[(2S,6R)-2,6-dimethyl-4-morpholinyl]-2-(2-phenyl-3-indol
izinyl)ethane-1,2-dione"
},
{
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 "1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(2-
phenylindolizin-3-yl)ethane-1,2-dione"
},
{
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 "1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(2-phenylindolizi
n-3-yl)ethane-1,2-dione"
},
{
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 "1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(2-phenylindolizi
n-3-yl)ethane-1,2-dione"
},
{
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 "1-[(2S,6R)-2,6-dimethylmorpholino]-2-(2-phenylindolizin-3-
yl)ethane-1,2-dione"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H22N2O3/c1-15-13-23(14-16(2)27-15)22(26)21(25)
20-19(17-8-4-3-5-9-17)12-18-10-6-7-11-24(18)20/h3-12,15-16H,13-14H2,1-2H3/t15-
,16+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PGBFCRAJEVEKLX-IYBDPMFKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 43, 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 "362.16304257"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H22N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "362.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CN(CC(O1)C)C(=O)C(=O)C2=C(C=C3N2C=CC=C3)C4=CC=CC=C4"
},
{
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[C@@H](O1)C)C(=O)C(=O)C2=C(C=C3N2C=CC=C3)C4=CC
=CC=C4"
},
{
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 { 51, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "362.16304257"
}
},
count {
heavy-atom 27,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}