PC-Compounds ::= {
{
id {
id cid 54664532
},
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
},
element {
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,
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,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
14,
14,
16,
16,
16,
17,
17,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27,
28,
28,
29,
30,
30,
30
},
aid2 {
14,
50,
15,
18,
27,
30,
9,
11,
37,
12,
13,
18,
15,
16,
42,
9,
10,
12,
31,
13,
32,
11,
14,
33,
15,
34,
35,
36,
17,
38,
39,
19,
20,
40,
23,
41,
22,
21,
43,
44,
21,
45,
46,
47,
48,
23,
24,
49,
25,
26,
27,
51,
28,
52,
29,
29,
53,
54,
55,
56,
57
},
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 10,
bottom 12,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 5,
top 8,
bottom 13,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 14,
bottom 11,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 5,
top 15,
bottom 10,
below 34,
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
},
conformers {
{
x {
{ 92899, 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 },
{ 84084, 10, -4 },
{ 99908, 10, -4 },
{ 46925, 10, -4 },
{ 5332, 10, -3 },
{ 98343, 10, -4 },
{ 109784, 10, -4 },
{ 10822, 10, -3 },
{ 43115, 10, -4 },
{ 39896, 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 },
{ 6463, 10, -3 },
{ 91655, 10, -4 },
{ 96998, 10, -4 },
{ 93879, 10, -4 },
{ 45078, 10, -4 },
{ 96551, 10, -4 },
{ 9222, 10, -3 },
{ 97373, 10, -4 },
{ 115908, 10, -4 },
{ 110754, 10, -4 },
{ 10725, 10, -3 },
{ 114344, 10, -4 },
{ 33836, 10, -4 },
{ 98798, 10, -4 },
{ 45648, 10, -4 },
{ 24724, 10, -4 },
{ 13931, 10, -4 },
{ 18996, 10, -4 },
{ 34004, 10, -4 },
{ 2525, 10, -3 },
{ 24757, 10, -4 }
},
y {
{ -386, 10, -4 },
{ -39915, 10, -4 },
{ 19458, 10, -4 },
{ 41809, 10, -4 },
{ -22698, 10, -4 },
{ 2137, 10, -4 },
{ -29734, 10, -4 },
{ -7374, 10, -4 },
{ -13252, 10, -4 },
{ -13238, 10, -4 },
{ -22689, 10, -4 },
{ 2137, 10, -4 },
{ -7374, 10, -4 },
{ -10164, 10, -4 },
{ -3078, 10, -3 },
{ -37824, 10, -4 },
{ -9696, 10, -4 },
{ 9984, 10, -4 },
{ -47701, 10, -4 },
{ -39389, 10, -4 },
{ -49266, 10, -4 },
{ 7897, 10, -4 },
{ -201, 10, -3 },
{ 15354, 10, -4 },
{ 24853, 10, -4 },
{ 13313, 10, -4 },
{ 3231, 10, -3 },
{ 2077, 10, -3 },
{ 30268, 10, -4 },
{ 49266, 10, -4 },
{ -2387, 10, -4 },
{ -18257, 10, -4 },
{ -17628, 10, -4 },
{ -28215, 10, -4 },
{ 3426, 10, -4 },
{ 8303, 10, -4 },
{ -2772, 10, -3 },
{ -16305, 10, -4 },
{ -10391, 10, -4 },
{ -39272, 10, -4 },
{ -15615, 10, -4 },
{ -2407, 10, -3 },
{ -46731, 10, -4 },
{ -53825, 10, -4 },
{ -40359, 10, -4 },
{ -33265, 10, -4 },
{ -55389, 10, -4 },
{ -50236, 10, -4 },
{ -3322, 10, -4 },
{ 1519, 10, -4 },
{ 26118, 10, -4 },
{ 7424, 10, -4 },
{ 19504, 10, -4 },
{ 34892, 10, -4 },
{ 53396, 10, -4 },
{ 53889, 10, -4 },
{ 45135, 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 {
6,
6,
8,
9,
10,
11,
13,
17,
18,
22,
24,
24,
25,
26,
27,
28
},
aid2 {
13,
18,
31,
32,
14,
15,
17,
23,
22,
23,
25,
26,
27,
28,
29,
29
}
}
}
}
}
},
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 { 774, 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 3
},
{
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
00000000160040010000001E00100800000D2CE19806320683C006008802255250008208002022
000888818E08C80C763284F53B94702026D61188A987BADDB2DE80000100000000000000020000
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)-N-cyclobutyl-3-(hydroxymethyl)-7-(3-methox
yphenyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[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 "(2R,3R,3aS,9bS)-N-cyclobutyl-3-(hydroxymethyl)-7-(3-methox
yphenyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[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)-
N-cyclobutyl-3-(hydroxymethyl)-7-(3-methoxyphenyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-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)-N-cyclobutyl-3-(hydroxymethyl)-7-(3-methox
yphenyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[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 "(2R,3R,3aS,9bS)-N-cyclobutyl-3-(hydroxymethyl)-7-(3-methox
yphenyl)-6-oxidanylidene-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-car
boxamide"
},
{
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)-N-cyclobutyl-6-keto-7-(3-methoxyphenyl)-3-
methylol-1,2,3,3a,4,9b-hexahydropyrrol[2,3-a]indolizine-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/C23H27N3O4/c1-30-15-7-2-4-13(10-15)16-8-9-19-20-1
7(11-26(19)23(16)29)18(12-27)21(25-20)22(28)24-14-5-3-6-14/h2,4,7-10,14,17-18,
20-21,25,27H,3,5-6,11-12H2,1H3,(H,24,28)/t17-,18-,20+,21-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XNNIILWKRXYUNT-RMVXJAJNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 11, 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 "409.20015635"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H27N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "409.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=CC(=C1)C2=CC=C3C4C(CN3C2=O)C(C(N4)C(=O)NC5CCC5)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=CC(=C1)C2=CC=C3[C@@H]4[C@H](CN3C2=O)[C@H]([C@@H](N
4)C(=O)NC5CCC5)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 { 909, 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 "409.20015635"
}
},
count {
heavy-atom 30,
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
}
}
}