PC-Compounds ::= {
{
id {
id cid 54664393
},
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,
69,
70
},
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,
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,
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,
20,
20,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
33,
33,
34,
34,
34,
35,
35,
35
},
aid2 {
14,
52,
16,
18,
27,
34,
9,
11,
15,
12,
13,
18,
16,
22,
23,
9,
10,
12,
36,
13,
37,
11,
14,
38,
16,
39,
40,
41,
17,
42,
43,
19,
44,
45,
21,
46,
20,
27,
28,
21,
29,
47,
24,
48,
49,
25,
50,
51,
26,
53,
54,
26,
55,
56,
57,
58,
30,
31,
59,
33,
60,
32,
61,
32,
62,
63,
35,
64,
65,
66,
67,
68,
69,
70
},
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,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 12,
bottom 10,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 5,
top 13,
bottom 8,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 11,
bottom 14,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 5,
top 10,
bottom 16,
below 39,
parity clockwise,
type tetrahedral
},
planar {
left 29,
ltop 20,
lbottom 60,
right 33,
rtop 64,
rbottom 35,
parity opposite,
type planar
}
},
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,
69,
70
},
conformers {
{
x {
{ 92899, 10, -4 },
{ 80017, 10, -4 },
{ 5652, 10, -3 },
{ 50674, 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 },
{ 52455, 10, -4 },
{ 43115, 10, -4 },
{ 39896, 10, -4 },
{ 99908, 10, -4 },
{ 98097, 10, -4 },
{ 109853, 10, -4 },
{ 108042, 10, -4 },
{ 11392, 10, -3 },
{ 46591, 10, -4 },
{ 48372, 10, -4 },
{ 36452, 10, -4 },
{ 36644, 10, -4 },
{ 38425, 10, -4 },
{ 32561, 10, -4 },
{ 26663, 10, -4 },
{ 4481, 10, -3 },
{ 2, 10, 0 },
{ 80143, 10, -4 },
{ 58299, 10, -4 },
{ 85665, 10, -4 },
{ 75394, 10, -4 },
{ 76234, 10, -4 },
{ 69521, 10, -4 },
{ 91655, 10, -4 },
{ 96998, 10, -4 },
{ 60703, 10, -4 },
{ 67979, 10, -4 },
{ 45078, 10, -4 },
{ 33836, 10, -4 },
{ 94335, 10, -4 },
{ 101616, 10, -4 },
{ 9853, 10, -3 },
{ 92081, 10, -4 },
{ 98798, 10, -4 },
{ 10942, 10, -3 },
{ 115869, 10, -4 },
{ 113615, 10, -4 },
{ 106333, 10, -4 },
{ 11906, 10, -3 },
{ 118227, 10, -4 },
{ 52007, 10, -4 },
{ 38391, 10, -4 },
{ 33008, 10, -4 },
{ 35893, 10, -4 },
{ 26394, 10, -4 },
{ 24724, 10, -4 },
{ 39788, 10, -4 },
{ 41175, 10, -4 },
{ 49833, 10, -4 },
{ 24623, 10, -4 },
{ 15869, 10, -4 },
{ 15376, 10, -4 }
},
y {
{ 16542, 10, -4 },
{ -22987, 10, -4 },
{ 36386, 10, -4 },
{ -30071, 10, -4 },
{ -577, 10, -3 },
{ 19065, 10, -4 },
{ -12806, 10, -4 },
{ 9554, 10, -4 },
{ 3676, 10, -4 },
{ 369, 10, -3 },
{ -5761, 10, -4 },
{ 19065, 10, -4 },
{ 9554, 10, -4 },
{ 6764, 10, -4 },
{ -1387, 10, -3 },
{ -13852, 10, -4 },
{ 7232, 10, -4 },
{ 26912, 10, -4 },
{ -12842, 10, -4 },
{ 24825, 10, -4 },
{ 14918, 10, -4 },
{ -20896, 10, -4 },
{ -3671, 10, -4 },
{ -19851, 10, -4 },
{ -2626, 10, -4 },
{ -10716, 10, -4 },
{ -20943, 10, -4 },
{ -3714, 10, -4 },
{ 32282, 10, -4 },
{ -19914, 10, -4 },
{ -2686, 10, -4 },
{ -10786, 10, -4 },
{ 30241, 10, -4 },
{ -38171, 10, -4 },
{ 37698, 10, -4 },
{ 14541, 10, -4 },
{ -1329, 10, -4 },
{ -7, 10, -2 },
{ -11287, 10, -4 },
{ 20354, 10, -4 },
{ 25231, 10, -4 },
{ 623, 10, -4 },
{ 6537, 10, -4 },
{ -19833, 10, -4 },
{ -16579, 10, -4 },
{ 1313, 10, -4 },
{ 13606, 10, -4 },
{ -23614, 10, -4 },
{ -26856, 10, -4 },
{ 2514, 10, -4 },
{ -2171, 10, -4 },
{ 18448, 10, -4 },
{ -26036, 10, -4 },
{ -21351, 10, -4 },
{ 92, 10, -4 },
{ 3334, 10, -4 },
{ -14183, 10, -4 },
{ -6256, 10, -4 },
{ 1308, 10, -4 },
{ 38171, 10, -4 },
{ -24937, 10, -4 },
{ 2974, 10, -4 },
{ -10149, 10, -4 },
{ 24352, 10, -4 },
{ -34536, 10, -4 },
{ -43194, 10, -4 },
{ -41807, 10, -4 },
{ 41829, 10, -4 },
{ 42321, 10, -4 },
{ 33567, 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,
8,
9,
10,
11,
13,
17,
18,
19,
19,
20,
27,
28,
30,
31
},
aid2 {
13,
18,
36,
37,
14,
16,
17,
21,
20,
27,
28,
21,
30,
31,
32,
32
}
}
}
}
}
},
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 { 906, 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 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 '00000371F07B3800000000000000000000000000000162C000003C40
80000000160040010000001E00000800000D2CE198063206830006008802255250008208002022
000888018E0CC80C763284F13B94702866C61188A987BAD9221E80000000000800000000000000
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 "(2S,3S,3aR,9bR)-3-(hydroxymethyl)-1-[(2-methoxyphenyl)meth
yl]-2-(piperidine-1-carbonyl)-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrr
olo[2,3-a]indolizin-6-one"
},
{
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)-1-[(2-methoxyphenyl)meth
yl]-2-[oxo(1-piperidinyl)methyl]-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-p
yrrolo[2,3-a]indolizin-6-one"
},
{
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)-1-[(2-methoxyphenyl)methyl]-2-(piperidine-1-carbonyl)-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-
a]indolizin-6-one"
},
{
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)-1-[(2-methoxyphenyl)meth
yl]-2-(piperidine-1-carbonyl)-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrr
olo[2,3-a]indolizin-6-one"
},
{
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)-1-[(2-methoxyphenyl)meth
yl]-2-piperidin-1-ylcarbonyl-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrro
lo[2,3-a]indolizin-6-one"
},
{
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)-3-methylol-1-o-anisyl-2-(piperidine-1-carb
onyl)-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrol[2,3-a]indolizin-6-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C28H35N3O4/c1-3-9-19-12-13-23-25-21(17-30(23)27(1
9)33)22(18-32)26(28(34)29-14-7-4-8-15-29)31(25)16-20-10-5-6-11-24(20)35-2/h3,5
-6,9-13,21-22,25-26,32H,4,7-8,14-18H2,1-2H3/b9-3+/t21-,22-,25+,26-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RYXRRZNRJPKHQI-MOYZSHSPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 25, 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 "477.26275661"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H35N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "477.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC=CC1=CC=C2C3C(CN2C1=O)C(C(N3CC4=CC=CC=C4OC)C(=O)N5CCCCC5
)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C/C=C/C1=CC=C2[C@H]3[C@@H](CN2C1=O)[C@@H]([C@H](N3CC4=CC=C
C=C4OC)C(=O)N5CCCCC5)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 { 733, 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 "477.26275661"
}
},
count {
heavy-atom 35,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}