PC-Compounds ::= {
{
id {
id cid 54664623
},
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
},
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,
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
}
},
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,
20,
20,
20,
21,
21,
21,
22,
23,
23,
23,
24,
24,
25,
25,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
31,
32,
33,
33,
34,
35,
35,
35
},
aid2 {
15,
55,
16,
18,
22,
32,
35,
10,
12,
16,
13,
14,
22,
18,
27,
28,
10,
11,
13,
36,
14,
37,
12,
15,
38,
18,
39,
40,
41,
19,
42,
43,
17,
20,
21,
44,
26,
45,
23,
46,
47,
24,
48,
49,
25,
24,
50,
51,
52,
53,
26,
29,
54,
56,
57,
58,
59,
60,
61,
30,
31,
32,
62,
33,
63,
34,
34,
64,
65,
66,
67,
68
},
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,
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 13,
bottom 11,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 6,
top 14,
bottom 9,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 9,
top 12,
bottom 15,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 6,
top 11,
bottom 18,
below 39,
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,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68
},
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 },
{ 46925, 10, -4 },
{ 45776, 10, -4 },
{ 4744, 10, -3 },
{ 5332, 10, -3 },
{ 36634, 10, -4 },
{ 37662, 10, -4 },
{ 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 },
{ 54687, 10, -4 },
{ 45078, 10, -4 },
{ 42686, 10, -4 },
{ 50799, 10, -4 },
{ 531, 10, -2 },
{ 45514, 10, -4 },
{ 30567, 10, -4 },
{ 34728, 10, -4 },
{ 37003, 10, -4 },
{ 31462, 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 },
{ -14366, 10, -4 },
{ -41883, 10, -4 },
{ -25788, 10, -4 },
{ 5315, 10, -4 },
{ -37831, 10, -4 },
{ -27884, 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 },
{ -40224, 10, -4 },
{ -20284, 10, -4 },
{ -47258, 10, -4 },
{ -45518, 10, -4 },
{ -23257, 10, -4 },
{ -19895, 10, -4 },
{ -36553, 10, -4 },
{ -43731, 10, -4 },
{ -21719, 10, -4 },
{ -27895, 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-down,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
9,
10,
11,
12,
14,
19,
22,
25,
29,
29,
30,
31,
32,
33
},
aid2 {
14,
22,
36,
37,
15,
18,
19,
26,
25,
26,
30,
31,
32,
33,
34,
34
}
}
}
}
}
},
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 { 937, 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 '00000371F07B38000000000000000000000000000001E2C400003040
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 "(2S,3S,3aR,9bR)-1-(cyclopentanecarbonyl)-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 "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S,3S,3aR,9bR)-1-[cyclopentyl(oxo)methyl]-3-(hydroxymethy
l)-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 "(2S,3S,3aR,9bR)-
1-(cyclopentanecarbonyl)-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 "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S,3S,3aR,9bR)-1-(cyclopentanecarbonyl)-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 "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S,3S,3aR,9bR)-1-cyclopentylcarbonyl-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 "(2S,3S,3aR,9bR)-1-(cyclopentanecarbonyl)-6-keto-7-(3-metho
xyphenyl)-N,N-dimethyl-3-methylol-3,3a,4,9b-tetrahydro-2H-pyrrol[2,3-a]indoliz
ine-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/C27H33N3O5/c1-28(2)27(34)24-21(15-31)20-14-29-22(
23(20)30(24)25(32)16-7-4-5-8-16)12-11-19(26(29)33)17-9-6-10-18(13-17)35-3/h6,9
-13,16,20-21,23-24,31H,4-5,7-8,14-15H2,1-3H3/t20-,21-,23+,24-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZPRRAXLWHFJMLH-ZQRMPTRQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 18, 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 "479.24202116"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H33N3O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "479.6"
},
{
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
5CCCC5)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)C5CCCC5)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 "479.24202116"
}
},
count {
heavy-atom 35,
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
}
}
}