PC-Compounds ::= {
{
id {
id cid 54664542
},
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
},
element {
o,
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,
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,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
15,
15,
16,
17,
17,
17,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
31,
32,
32,
33,
34,
34,
34
},
aid2 {
15,
52,
16,
18,
23,
31,
34,
10,
12,
16,
13,
14,
23,
18,
26,
27,
10,
11,
13,
35,
14,
36,
12,
15,
37,
18,
38,
39,
40,
22,
41,
42,
17,
19,
20,
43,
21,
44,
45,
21,
46,
47,
48,
49,
25,
50,
24,
25,
28,
51,
53,
54,
55,
56,
57,
58,
29,
30,
31,
59,
32,
60,
33,
33,
61,
62,
63,
64,
65
},
order {
single,
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,
single,
double,
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,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 11,
bottom 13,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 6,
top 9,
bottom 14,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 9,
top 15,
bottom 12,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 6,
top 18,
bottom 11,
below 38,
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
},
conformers {
{
x {
{ 92899, 10, -4 },
{ 66485, 10, -4 },
{ 80017, 10, -4 },
{ 5652, 10, -3 },
{ 36043, 10, -4 },
{ 68266, 10, -4 },
{ 60169, 10, -4 },
{ 9403, 10, -3 },
{ 7326, 10, -3 },
{ 65169, 10, -4 },
{ 81287, 10, -4 },
{ 78207, 10, -4 },
{ 70169, 10, -4 },
{ 57079, 10, -4 },
{ 90803, 10, -4 },
{ 62402, 10, -4 },
{ 52455, 10, -4 },
{ 84084, 10, -4 },
{ 44694, 10, -4 },
{ 46148, 10, -4 },
{ 38388, 10, -4 },
{ 46925, 10, -4 },
{ 5332, 10, -3 },
{ 43115, 10, -4 },
{ 39896, 10, -4 },
{ 99908, 10, -4 },
{ 98097, 10, -4 },
{ 36452, 10, -4 },
{ 39579, 10, -4 },
{ 26663, 10, -4 },
{ 32916, 10, -4 },
{ 2, 10, 0 },
{ 23127, 10, -4 },
{ 2938, 10, -3 },
{ 80143, 10, -4 },
{ 58299, 10, -4 },
{ 85665, 10, -4 },
{ 75394, 10, -4 },
{ 76234, 10, -4 },
{ 69521, 10, -4 },
{ 91655, 10, -4 },
{ 96998, 10, -4 },
{ 54226, 10, -4 },
{ 39883, 10, -4 },
{ 48604, 10, -4 },
{ 5096, 10, -3 },
{ 42238, 10, -4 },
{ 34478, 10, -4 },
{ 33576, 10, -4 },
{ 45078, 10, -4 },
{ 33836, 10, -4 },
{ 98798, 10, -4 },
{ 94892, 10, -4 },
{ 103552, 10, -4 },
{ 104923, 10, -4 },
{ 103761, 10, -4 },
{ 100619, 10, -4 },
{ 92433, 10, -4 },
{ 45648, 10, -4 },
{ 24724, 10, -4 },
{ 13931, 10, -4 },
{ 18996, 10, -4 },
{ 34004, 10, -4 },
{ 2525, 10, -3 },
{ 24757, 10, -4 }
},
y {
{ -5056, 10, -4 },
{ -44596, 10, -4 },
{ -44584, 10, -4 },
{ 14789, 10, -4 },
{ 37139, 10, -4 },
{ -27367, 10, -4 },
{ -2533, 10, -4 },
{ -34404, 10, -4 },
{ -12043, 10, -4 },
{ -17921, 10, -4 },
{ -17907, 10, -4 },
{ -27359, 10, -4 },
{ -2533, 10, -4 },
{ -12043, 10, -4 },
{ -14834, 10, -4 },
{ -35468, 10, -4 },
{ -3444, 10, -3 },
{ -35449, 10, -4 },
{ -40746, 10, -4 },
{ -26679, 10, -4 },
{ -32986, 10, -4 },
{ -14366, 10, -4 },
{ 5315, 10, -4 },
{ 3227, 10, -4 },
{ -6679, 10, -4 },
{ -42494, 10, -4 },
{ -25268, 10, -4 },
{ 10685, 10, -4 },
{ 20183, 10, -4 },
{ 8643, 10, -4 },
{ 2764, 10, -3 },
{ 161, 10, -2 },
{ 25599, 10, -4 },
{ 44596, 10, -4 },
{ -7056, 10, -4 },
{ -22926, 10, -4 },
{ -22297, 10, -4 },
{ -32884, 10, -4 },
{ -1244, 10, -4 },
{ 3633, 10, -4 },
{ -20975, 10, -4 },
{ -15061, 10, -4 },
{ -40381, 10, -4 },
{ -44656, 10, -4 },
{ -45558, 10, -4 },
{ -22769, 10, -4 },
{ -21868, 10, -4 },
{ -28174, 10, -4 },
{ -36896, 10, -4 },
{ -20284, 10, -4 },
{ -7991, 10, -4 },
{ -315, 10, -3 },
{ -46138, 10, -4 },
{ -4751, 10, -3 },
{ -3885, 10, -3 },
{ -2779, 10, -3 },
{ -19604, 10, -4 },
{ -22746, 10, -4 },
{ 21449, 10, -4 },
{ 2754, 10, -4 },
{ 14835, 10, -4 },
{ 30222, 10, -4 },
{ 48727, 10, -4 },
{ 4922, 10, -3 },
{ 40465, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
9,
10,
11,
12,
14,
22,
23,
24,
28,
28,
29,
30,
31,
32
},
aid2 {
14,
23,
35,
36,
15,
18,
22,
25,
24,
25,
29,
30,
31,
32,
33,
33
}
}
}
}
}
},
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 { 923, 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 5
},
{
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 '00000371E07B3800000000000000000000000000600162C000003040
00000000160040010000001E00000800000D2CE198063206830006008802255250008208002022
000888018E08C80C763284F53B94702026C61188A987BADDB2DE80000100000000000000020000
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 "(2R,3R,3aS,9bS)-1-(cyclobutanecarbonyl)-3-(hydroxymethyl)-
7-(3-methoxyphenyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]i
ndolizine-2-carboxamide"
},
{
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 "(2R,3R,3aS,9bS)-1-[cyclobutyl(oxo)methyl]-3-(hydroxymethyl
)-7-(3-methoxyphenyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a
]indolizine-2-carboxamide"
},
{
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 "(2R,3R,3aS,9bS)-
1-(cyclobutanecarbonyl)-3-(hydroxymethyl)-7-(3-methoxyphenyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]in
dolizine-2-carboxamide"
},
{
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 "(2R,3R,3aS,9bS)-1-(cyclobutanecarbonyl)-3-(hydroxymethyl)-
7-(3-methoxyphenyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]i
ndolizine-2-carboxamide"
},
{
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 "(2R,3R,3aS,9bS)-1-cyclobutylcarbonyl-3-(hydroxymethyl)-7-(
3-methoxyphenyl)-N,N-dimethyl-6-oxidanylidene-3,3a,4,9b-tetrahydro-2H-pyrrolo[
2,3-a]indolizine-2-carboxamide"
},
{
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 "(2R,3R,3aS,9bS)-1-(cyclobutanecarbonyl)-6-keto-7-(3-methox
yphenyl)-N,N-dimethyl-3-methylol-3,3a,4,9b-tetrahydro-2H-pyrrol[2,3-a]indolizi
ne-2-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H31N3O5/c1-27(2)26(33)23-20(14-30)19-13-28-21(
22(19)29(23)24(31)15-6-4-7-15)11-10-18(25(28)32)16-8-5-9-17(12-16)34-3/h5,8-12
,15,19-20,22-23,30H,4,6-7,13-14H2,1-3H3/t19-,20-,22+,23-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LBRHMRARHXFQQE-YXPKMTABSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 13, 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 "465.22637110"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H31N3O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "465.5"
},
{
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)C(=O)C1C(C2CN3C(=CC=C(C3=O)C4=CC(=CC=C4)OC)C2N1C(=O)C
5CCC5)CO"
},
{
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)C(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CC(=CC=C4)
OC)[C@H]2N1C(=O)C5CCC5)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 { 904, 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 "465.22637110"
}
},
count {
heavy-atom 34,
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
}
}
}