PC-Compounds ::= {
{
id {
id cid 60188429
},
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,
n,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
5,
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,
17,
17,
17,
18,
18,
19,
20,
20,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
34,
34,
34
},
aid2 {
15,
49,
16,
19,
33,
34,
10,
12,
17,
13,
14,
19,
16,
22,
48,
24,
25,
26,
10,
11,
13,
35,
14,
36,
12,
15,
37,
16,
38,
39,
40,
18,
41,
42,
43,
44,
45,
21,
46,
20,
21,
23,
47,
24,
50,
51,
29,
30,
52,
53,
27,
54,
55,
28,
56,
57,
28,
58,
59,
60,
61,
31,
62,
32,
63,
33,
64,
33,
65,
66,
67,
68
},
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,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 13,
bottom 11,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 5,
top 14,
bottom 9,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 9,
top 12,
bottom 15,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 5,
top 11,
bottom 16,
below 38,
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 {
{ 106224, 10, -4 },
{ 93342, 10, -4 },
{ 69845, 10, -4 },
{ 29789, 10, -4 },
{ 81591, 10, -4 },
{ 73495, 10, -4 },
{ 107355, 10, -4 },
{ 129056, 10, -4 },
{ 86585, 10, -4 },
{ 78495, 10, -4 },
{ 94612, 10, -4 },
{ 91532, 10, -4 },
{ 83495, 10, -4 },
{ 70404, 10, -4 },
{ 104128, 10, -4 },
{ 9741, 10, -3 },
{ 75727, 10, -4 },
{ 6025, 10, -3 },
{ 66645, 10, -4 },
{ 5644, 10, -3 },
{ 53221, 10, -4 },
{ 113233, 10, -4 },
{ 49777, 10, -4 },
{ 123178, 10, -4 },
{ 125966, 10, -4 },
{ 139056, 10, -4 },
{ 134056, 10, -4 },
{ 142146, 10, -4 },
{ 39988, 10, -4 },
{ 52904, 10, -4 },
{ 33325, 10, -4 },
{ 46241, 10, -4 },
{ 36452, 10, -4 },
{ 2, 10, 0 },
{ 93468, 10, -4 },
{ 71624, 10, -4 },
{ 9899, 10, -3 },
{ 8872, 10, -3 },
{ 89559, 10, -4 },
{ 82847, 10, -4 },
{ 10498, 10, -3 },
{ 110324, 10, -4 },
{ 70705, 10, -4 },
{ 72092, 10, -4 },
{ 80749, 10, -4 },
{ 58403, 10, -4 },
{ 47162, 10, -4 },
{ 109877, 10, -4 },
{ 112124, 10, -4 },
{ 10766, 10, -3 },
{ 114942, 10, -4 },
{ 12875, 10, -3 },
{ 121469, 10, -4 },
{ 120302, 10, -4 },
{ 122866, 10, -4 },
{ 14512, 10, -3 },
{ 138408, 10, -4 },
{ 129907, 10, -4 },
{ 138204, 10, -4 },
{ 145246, 10, -4 },
{ 14781, 10, -3 },
{ 38049, 10, -4 },
{ 58974, 10, -4 },
{ 27256, 10, -4 },
{ 4818, 10, -3 },
{ 18734, 10, -4 },
{ 13931, 10, -4 },
{ 21266, 10, -4 }
},
y {
{ 1088, 10, -3 },
{ -28649, 10, -4 },
{ 30724, 10, -4 },
{ 48992, 10, -4 },
{ -11432, 10, -4 },
{ 13403, 10, -4 },
{ -18468, 10, -4 },
{ -33603, 10, -4 },
{ 3892, 10, -4 },
{ -1986, 10, -4 },
{ -1972, 10, -4 },
{ -11423, 10, -4 },
{ 13403, 10, -4 },
{ 3892, 10, -4 },
{ 1102, 10, -4 },
{ -19514, 10, -4 },
{ -19532, 10, -4 },
{ 157, 10, -3 },
{ 2125, 10, -3 },
{ 19163, 10, -4 },
{ 9256, 10, -4 },
{ -26558, 10, -4 },
{ 2662, 10, -3 },
{ -25513, 10, -4 },
{ -43114, 10, -4 },
{ -33603, 10, -4 },
{ -48992, 10, -4 },
{ -43114, 10, -4 },
{ 24579, 10, -4 },
{ 36119, 10, -4 },
{ 32036, 10, -4 },
{ 43576, 10, -4 },
{ 41534, 10, -4 },
{ 4695, 10, -3 },
{ 8879, 10, -4 },
{ -6991, 10, -4 },
{ -6362, 10, -4 },
{ -16949, 10, -4 },
{ 14692, 10, -4 },
{ 19569, 10, -4 },
{ -5039, 10, -4 },
{ 875, 10, -4 },
{ -15897, 10, -4 },
{ -24554, 10, -4 },
{ -23168, 10, -4 },
{ -4349, 10, -4 },
{ 7944, 10, -4 },
{ -12804, 10, -4 },
{ 12786, 10, -4 },
{ -29276, 10, -4 },
{ -32518, 10, -4 },
{ -22795, 10, -4 },
{ -19553, 10, -4 },
{ -40592, 10, -4 },
{ -48483, 10, -4 },
{ -32314, 10, -4 },
{ -27437, 10, -4 },
{ -53599, 10, -4 },
{ -53599, 10, -4 },
{ -48483, 10, -4 },
{ -40592, 10, -4 },
{ 1869, 10, -3 },
{ 37384, 10, -4 },
{ 3077, 10, -3 },
{ 49465, 10, -4 },
{ 5302, 10, -3 },
{ 45685, 10, -4 },
{ 40881, 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 {
6,
6,
9,
10,
11,
12,
14,
18,
19,
20,
23,
23,
29,
30,
31,
32
},
aid2 {
14,
19,
35,
36,
15,
16,
18,
21,
20,
21,
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 { 844, 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 2
},
{
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 7
},
{
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 '00000371F07BB800000000000000000000000000000162C580003040
00000000160040010000001E00100800000D2CE19806320683C006008802255250008208002022
000888818E08C80C763284F53B94702026D61188A987BAD9829EA0000000000000004000000000
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)-3-(hydroxymethyl)-7-(4-methoxyphenyl)-1-me
thyl-6-oxo-N-(2-pyrrolidin-1-ylethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]in
dolizine-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)-3-(hydroxymethyl)-7-(4-methoxyphenyl)-1-me
thyl-6-oxo-N-[2-(1-pyrrolidinyl)ethyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]i
ndolizine-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)-
3-(hydroxymethyl)-7-(4-methoxyphenyl)-1-methyl-6-oxo-N-(2-pyrrolidin-1-
ylethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[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 "(2S,3S,3aR,9bR)-3-(hydroxymethyl)-7-(4-methoxyphenyl)-1-me
thyl-6-oxo-N-(2-pyrrolidin-1-ylethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]in
dolizine-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)-3-(hydroxymethyl)-7-(4-methoxyphenyl)-1-me
thyl-6-oxidanylidene-N-(2-pyrrolidin-1-ylethyl)-3,3a,4,9b-tetrahydro-2H-pyrrol
o[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)-6-keto-7-(4-methoxyphenyl)-1-methyl-3-meth
ylol-N-(2-pyrrolidinoethyl)-3,3a,4,9b-tetrahydro-2H-pyrrol[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/C26H34N4O4/c1-28-23-20(21(16-31)24(28)25(32)27-11
-14-29-12-3-4-13-29)15-30-22(23)10-9-19(26(30)33)17-5-7-18(34-2)8-6-17/h5-10,2
0-21,23-24,31H,3-4,11-16H2,1-2H3,(H,27,32)/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 "KQGNKEOAGCWYJN-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 { 12, 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 "466.25800558"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H34N4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "466.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1C2C(CN3C2=CC=C(C3=O)C4=CC=C(C=C4)OC)C(C1C(=O)NCCN5CCCC5
)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1[C@@H]2[C@@H](CN3C2=CC=C(C3=O)C4=CC=C(C=C4)OC)[C@@H]([C
@H]1C(=O)NCCN5CCCC5)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 { 854, 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 "466.25800558"
}
},
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
}
}
}