PC-Compounds ::= {
{
id {
id cid 54660673
},
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
},
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,
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,
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,
18,
19,
19,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
31,
31,
31
},
aid2 {
15,
43,
16,
18,
24,
25,
30,
31,
10,
12,
38,
13,
14,
18,
16,
21,
22,
10,
11,
13,
32,
14,
33,
12,
15,
34,
16,
35,
36,
37,
17,
39,
40,
20,
41,
19,
20,
23,
42,
24,
44,
45,
25,
46,
47,
26,
27,
48,
49,
50,
51,
28,
52,
29,
53,
30,
54,
30,
55,
56,
57,
58
},
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,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 6,
top 14,
bottom 9,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 9,
top 12,
bottom 15,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 6,
top 11,
bottom 16,
below 35,
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
},
conformers {
{
x {
{ 106224, 10, -4 },
{ 93342, 10, -4 },
{ 69845, 10, -4 },
{ 127245, 10, -4 },
{ 29789, 10, -4 },
{ 81591, 10, -4 },
{ 73495, 10, -4 },
{ 107355, 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 },
{ 6025, 10, -3 },
{ 66645, 10, -4 },
{ 5644, 10, -3 },
{ 53221, 10, -4 },
{ 113233, 10, -4 },
{ 111422, 10, -4 },
{ 49777, 10, -4 },
{ 123178, 10, -4 },
{ 121367, 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 },
{ 77956, 10, -4 },
{ 10498, 10, -3 },
{ 110324, 10, -4 },
{ 58403, 10, -4 },
{ 47162, 10, -4 },
{ 112124, 10, -4 },
{ 10766, 10, -3 },
{ 114942, 10, -4 },
{ 111855, 10, -4 },
{ 105406, 10, -4 },
{ 122745, 10, -4 },
{ 129194, 10, -4 },
{ 12694, 10, -3 },
{ 119659, 10, -4 },
{ 38049, 10, -4 },
{ 58974, 10, -4 },
{ 27256, 10, -4 },
{ 4818, 10, -3 },
{ 18734, 10, -4 },
{ 13931, 10, -4 },
{ 21266, 10, -4 }
},
y {
{ 708, 10, -4 },
{ -3882, 10, -3 },
{ 20553, 10, -4 },
{ -26549, 10, -4 },
{ 3882, 10, -3 },
{ -21603, 10, -4 },
{ 3231, 10, -4 },
{ -2864, 10, -3 },
{ -6279, 10, -4 },
{ -12157, 10, -4 },
{ -12143, 10, -4 },
{ -21595, 10, -4 },
{ 3231, 10, -4 },
{ -6279, 10, -4 },
{ -9069, 10, -4 },
{ -29685, 10, -4 },
{ -8602, 10, -4 },
{ 11079, 10, -4 },
{ 8992, 10, -4 },
{ -915, 10, -4 },
{ -3673, 10, -3 },
{ -19504, 10, -4 },
{ 16449, 10, -4 },
{ -35684, 10, -4 },
{ -18459, 10, -4 },
{ 14407, 10, -4 },
{ 25947, 10, -4 },
{ 21865, 10, -4 },
{ 33405, 10, -4 },
{ 31363, 10, -4 },
{ 36779, 10, -4 },
{ -1292, 10, -4 },
{ -17162, 10, -4 },
{ -16533, 10, -4 },
{ -2712, 10, -3 },
{ 452, 10, -3 },
{ 9397, 10, -4 },
{ -26626, 10, -4 },
{ -15211, 10, -4 },
{ -9297, 10, -4 },
{ -1452, 10, -3 },
{ -2227, 10, -4 },
{ 2614, 10, -4 },
{ -39448, 10, -4 },
{ -4269, 10, -3 },
{ -13319, 10, -4 },
{ -18004, 10, -4 },
{ -41869, 10, -4 },
{ -37184, 10, -4 },
{ -15741, 10, -4 },
{ -12499, 10, -4 },
{ 8518, 10, -4 },
{ 27213, 10, -4 },
{ 20599, 10, -4 },
{ 39294, 10, -4 },
{ 42848, 10, -4 },
{ 35513, 10, -4 },
{ 3071, 10, -3 }
},
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,
17,
18,
19,
23,
23,
26,
27,
28,
29
},
aid2 {
14,
18,
32,
33,
15,
16,
17,
20,
19,
20,
26,
27,
28,
29,
30,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 782, 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 4
},
{
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 '00000371E07B3800000000000000000000000000000162C000003C40
80000000160040010000001E00100800000D2CE19806320683C006008802255250008208002022
000888818E08C80E763284F53B97702026D61198A987BAD9829EA0000000000000004000000000
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)-2-(m
orpholine-4-carbonyl)-1,2,3,3a,4,9b-hexahydropyrrolo[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)-7-(4-methoxyphenyl)-2-[4
-morpholinyl(oxo)methyl]-1,2,3,3a,4,9b-hexahydropyrrolo[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)-7-(4-methoxyphenyl)-2-(morpholine-4-carbonyl)-1,2,3,3a,4,9b-hexahydropyrrolo[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)-7-(4-methoxyphenyl)-2-(m
orpholine-4-carbonyl)-1,2,3,3a,4,9b-hexahydropyrrolo[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)-7-(4-methoxyphenyl)-2-mo
rpholin-4-ylcarbonyl-1,2,3,3a,4,9b-hexahydropyrrolo[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)-7-(4-methoxyphenyl)-3-methylol-2-(morpholi
ne-4-carbonyl)-1,2,3,3a,4,9b-hexahydropyrrol[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/C23H27N3O5/c1-30-15-4-2-14(3-5-15)16-6-7-19-20-17
(12-26(19)22(16)28)18(13-27)21(24-20)23(29)25-8-10-31-11-9-25/h2-7,17-18,20-21
,24,27H,8-13H2,1H3/t17-,18-,20+,21-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RQVCODLPKQRLQQ-MMKMLUHNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -0, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "425.19507097"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H27N3O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "425.5"
},
{
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=C(C=C1)C2=CC=C3C4C(CN3C2=O)C(C(N4)C(=O)N5CCOCC5)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=C(C=C1)C2=CC=C3[C@H]4[C@@H](CN3C2=O)[C@@H]([C@H](N
4)C(=O)N5CCOCC5)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 { 913, 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 "425.19507097"
}
},
count {
heavy-atom 31,
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
}
}
}