PC-Compounds ::= {
{
id {
id cid 54663954
},
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
},
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,
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,
15,
15,
15,
17,
17,
18,
19,
19,
19,
20,
20,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
26,
26,
27,
27,
28,
28,
29,
30,
30,
30
},
aid2 {
14,
47,
16,
18,
25,
30,
9,
11,
15,
12,
13,
18,
16,
23,
46,
9,
10,
12,
31,
13,
32,
11,
14,
33,
16,
34,
35,
36,
17,
37,
38,
19,
39,
40,
21,
41,
20,
42,
43,
44,
21,
22,
45,
25,
26,
24,
48,
49,
50,
51,
52,
27,
28,
53,
29,
54,
29,
55,
56,
57,
58,
59
},
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,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
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 16,
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,
58,
59
},
conformers {
{
x {
{ 92899, 10, -4 },
{ 80017, 10, -4 },
{ 5652, 10, -3 },
{ 49368, 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 },
{ 84084, 10, -4 },
{ 46925, 10, -4 },
{ 5332, 10, -3 },
{ 66485, 10, -4 },
{ 43115, 10, -4 },
{ 39896, 10, -4 },
{ 36452, 10, -4 },
{ 99908, 10, -4 },
{ 109853, 10, -4 },
{ 39579, 10, -4 },
{ 26663, 10, -4 },
{ 32916, 10, -4 },
{ 2, 10, 0 },
{ 23127, 10, -4 },
{ 52495, 10, -4 },
{ 80143, 10, -4 },
{ 58299, 10, -4 },
{ 85665, 10, -4 },
{ 75394, 10, -4 },
{ 76234, 10, -4 },
{ 69521, 10, -4 },
{ 91655, 10, -4 },
{ 96998, 10, -4 },
{ 58087, 10, -4 },
{ 57268, 10, -4 },
{ 45078, 10, -4 },
{ 60826, 10, -4 },
{ 69017, 10, -4 },
{ 72145, 10, -4 },
{ 33836, 10, -4 },
{ 96551, 10, -4 },
{ 98798, 10, -4 },
{ 94335, 10, -4 },
{ 101616, 10, -4 },
{ 110501, 10, -4 },
{ 116019, 10, -4 },
{ 109205, 10, -4 },
{ 24724, 10, -4 },
{ 34855, 10, -4 },
{ 13931, 10, -4 },
{ 18996, 10, -4 },
{ 58384, 10, -4 },
{ 54434, 10, -4 },
{ 46606, 10, -4 }
},
y {
{ 1381, 10, -4 },
{ -38148, 10, -4 },
{ 21225, 10, -4 },
{ 28661, 10, -4 },
{ -20931, 10, -4 },
{ 3904, 10, -4 },
{ -27967, 10, -4 },
{ -5607, 10, -4 },
{ -11485, 10, -4 },
{ -11471, 10, -4 },
{ -20922, 10, -4 },
{ 3904, 10, -4 },
{ -5607, 10, -4 },
{ -8397, 10, -4 },
{ -29031, 10, -4 },
{ -29013, 10, -4 },
{ -7929, 10, -4 },
{ 11751, 10, -4 },
{ -3816, 10, -3 },
{ 9664, 10, -4 },
{ -243, 10, -4 },
{ 17121, 10, -4 },
{ -36057, 10, -4 },
{ -35012, 10, -4 },
{ 2662, 10, -3 },
{ 1508, 10, -3 },
{ 34077, 10, -4 },
{ 22537, 10, -4 },
{ 32036, 10, -4 },
{ 3816, 10, -3 },
{ -62, 10, -3 },
{ -1649, 10, -3 },
{ -1586, 10, -3 },
{ -26448, 10, -4 },
{ 5193, 10, -4 },
{ 1007, 10, -3 },
{ -14538, 10, -4 },
{ -8624, 10, -4 },
{ -24579, 10, -4 },
{ -32507, 10, -4 },
{ -13848, 10, -4 },
{ -40691, 10, -4 },
{ -43819, 10, -4 },
{ -35628, 10, -4 },
{ -1555, 10, -4 },
{ -22303, 10, -4 },
{ 3286, 10, -4 },
{ -38775, 10, -4 },
{ -42017, 10, -4 },
{ -41178, 10, -4 },
{ -34364, 10, -4 },
{ -28846, 10, -4 },
{ 9191, 10, -4 },
{ 39966, 10, -4 },
{ 21271, 10, -4 },
{ 36659, 10, -4 },
{ 36221, 10, -4 },
{ 44049, 10, -4 },
{ 40098, 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,
20,
22,
22,
25,
26,
27,
28
},
aid2 {
13,
18,
31,
32,
14,
16,
17,
21,
20,
21,
25,
26,
27,
28,
29,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.09.13"
},
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 { 749, 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 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 6
},
{
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 '00000371E07B3800000000000000000000000000000162C000003040
00000000160040010000001E00100800000D2CE19806320683C006008802255250008208002022
000888818E08C80C763284F53B94702026D61188A987BAD9A29E80000000000800000000000000
100000000000000000'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,1-diethyl-3-(hydroxymethyl)-7-(2-methoxy
phenyl)-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 "(2R,3R,3aS,9bS)-N,1-diethyl-3-(hydroxymethyl)-7-(2-methoxy
phenyl)-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)-
N,1-diethyl-3-(hydroxymethyl)-7-(2-methoxyphenyl)-6-oxo-3,3a,4,9
b-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 "(2R,3R,3aS,9bS)-N,1-diethyl-3-(hydroxymethyl)-7-(2-methoxy
phenyl)-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 "(2R,3R,3aS,9bS)-N,1-diethyl-3-(hydroxymethyl)-7-(2-methoxy
phenyl)-6-oxidanylidene-3,3a,4,9b-tetrahydro-2H-pyrrolo[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,1-diethyl-6-keto-7-(2-methoxyphenyl)-3-m
ethylol-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/C23H29N3O4/c1-4-24-22(28)21-17(13-27)16-12-26-18(
20(16)25(21)5-2)11-10-15(23(26)29)14-8-6-7-9-19(14)30-3/h6-11,16-17,20-21,27H,
4-5,12-13H2,1-3H3,(H,24,28)/t16-,17-,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 "RDLCZRRGTNYTTH-SGLNWRHMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 14, 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 "411.21580641"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H29N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "411.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCNC(=O)C1C(C2CN3C(=CC=C(C3=O)C4=CC=CC=C4OC)C2N1CC)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CC=CC=C4OC)[
C@H]2N1CC)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 { 821, 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 "411.21580641"
}
},
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
}
}
}