PC-Compounds ::= {
{
id {
id cid 60191862
},
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
},
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,
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,
16,
16,
16,
18,
18,
19,
20,
20,
21,
21,
22,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
30,
30,
30,
31,
31,
31
},
aid2 {
15,
46,
17,
19,
23,
30,
28,
31,
10,
12,
16,
13,
14,
19,
17,
24,
44,
10,
11,
13,
32,
14,
33,
12,
15,
34,
17,
35,
36,
37,
18,
38,
39,
20,
40,
41,
21,
42,
22,
23,
25,
22,
43,
45,
26,
28,
47,
48,
27,
49,
29,
50,
29,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60
},
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,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 11,
bottom 13,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 6,
top 9,
bottom 14,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 9,
top 15,
bottom 12,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 6,
top 17,
bottom 11,
below 35,
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,
60
},
conformers {
{
x {
{ 80338, 10, -4 },
{ 67456, 10, -4 },
{ 43959, 10, -4 },
{ 38113, 10, -4 },
{ 10317, 10, -3 },
{ 55705, 10, -4 },
{ 47608, 10, -4 },
{ 81469, 10, -4 },
{ 60699, 10, -4 },
{ 52608, 10, -4 },
{ 68726, 10, -4 },
{ 65646, 10, -4 },
{ 57608, 10, -4 },
{ 44518, 10, -4 },
{ 78242, 10, -4 },
{ 49841, 10, -4 },
{ 71524, 10, -4 },
{ 34364, 10, -4 },
{ 40759, 10, -4 },
{ 39894, 10, -4 },
{ 27335, 10, -4 },
{ 30554, 10, -4 },
{ 3403, 10, -3 },
{ 87347, 10, -4 },
{ 35811, 10, -4 },
{ 24083, 10, -4 },
{ 25864, 10, -4 },
{ 97292, 10, -4 },
{ 2, 10, 0 },
{ 3225, 10, -3 },
{ 113115, 10, -4 },
{ 67582, 10, -4 },
{ 45738, 10, -4 },
{ 69709, 10, -4 },
{ 62833, 10, -4 },
{ 63673, 10, -4 },
{ 5696, 10, -3 },
{ 79094, 10, -4 },
{ 84438, 10, -4 },
{ 48142, 10, -4 },
{ 55418, 10, -4 },
{ 32517, 10, -4 },
{ 21275, 10, -4 },
{ 83991, 10, -4 },
{ 26423, 10, -4 },
{ 86238, 10, -4 },
{ 81774, 10, -4 },
{ 89056, 10, -4 },
{ 39446, 10, -4 },
{ 20448, 10, -4 },
{ 23332, 10, -4 },
{ 102864, 10, -4 },
{ 95583, 10, -4 },
{ 13833, 10, -4 },
{ 27227, 10, -4 },
{ 28614, 10, -4 },
{ 37272, 10, -4 },
{ 113763, 10, -4 },
{ 119281, 10, -4 },
{ 112467, 10, -4 }
},
y {
{ 17434, 10, -4 },
{ -22094, 10, -4 },
{ 37279, 10, -4 },
{ -29178, 10, -4 },
{ -27049, 10, -4 },
{ -4877, 10, -4 },
{ 19957, 10, -4 },
{ -11914, 10, -4 },
{ 10447, 10, -4 },
{ 4569, 10, -4 },
{ 4583, 10, -4 },
{ -4869, 10, -4 },
{ 19957, 10, -4 },
{ 10447, 10, -4 },
{ 7656, 10, -4 },
{ -12978, 10, -4 },
{ -12959, 10, -4 },
{ 8124, 10, -4 },
{ 27805, 10, -4 },
{ -1195, 10, -3 },
{ 15811, 10, -4 },
{ 25718, 10, -4 },
{ -2005, 10, -3 },
{ -20004, 10, -4 },
{ -2821, 10, -4 },
{ -19022, 10, -4 },
{ -1793, 10, -4 },
{ -18959, 10, -4 },
{ -9894, 10, -4 },
{ -37279, 10, -4 },
{ -26004, 10, -4 },
{ 15434, 10, -4 },
{ -436, 10, -4 },
{ 10704, 10, -4 },
{ -10394, 10, -4 },
{ 21246, 10, -4 },
{ 26123, 10, -4 },
{ 1515, 10, -4 },
{ 7429, 10, -4 },
{ -18941, 10, -4 },
{ -15686, 10, -4 },
{ 2206, 10, -4 },
{ 14499, 10, -4 },
{ -625, 10, -3 },
{ 30341, 10, -4 },
{ 1934, 10, -3 },
{ -22722, 10, -4 },
{ -25964, 10, -4 },
{ 2201, 10, -4 },
{ -24044, 10, -4 },
{ 3866, 10, -4 },
{ -16241, 10, -4 },
{ -12999, 10, -4 },
{ -9256, 10, -4 },
{ -33643, 10, -4 },
{ -42301, 10, -4 },
{ -40914, 10, -4 },
{ -3217, 10, -3 },
{ -25355, 10, -4 },
{ -19838, 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 {
7,
7,
9,
10,
11,
12,
14,
18,
19,
20,
20,
21,
23,
25,
26,
27
},
aid2 {
14,
19,
32,
33,
15,
17,
18,
21,
22,
23,
25,
22,
26,
27,
29,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 739, 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 8
},
{
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
000888818E0CC80E763284F13B95702866D61198A987BAD9221E80000000000800000000000000
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)-3-(hydroxymethyl)-N-(2-methoxyethyl)-1-[(2
-methoxyphenyl)methyl]-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)-3-(hydroxymethyl)-N-(2-methoxyethyl)-1-[(2
-methoxyphenyl)methyl]-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)-
3-(hydroxymethyl)-N-(2-methoxyethyl)-1-[(2-methoxyphenyl)methyl]-6-oxo-
3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carbox
amide"
},
{
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)-3-(hydroxymethyl)-N-(2-methoxyethyl)-1-[(2
-methoxyphenyl)methyl]-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)-3-(hydroxymethyl)-N-(2-methoxyethyl)-1-[(2
-methoxyphenyl)methyl]-6-oxidanylidene-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]i
ndolizine-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 "(2R,3R,3aS,9bS)-6-keto-N-(2-methoxyethyl)-3-methylol-1-o-a
nisyl-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/C23H29N3O5/c1-30-11-10-24-23(29)22-17(14-27)16-13
-25-18(7-5-9-20(25)28)21(16)26(22)12-15-6-3-4-8-19(15)31-2/h3-9,16-17,21-22,27
H,10-14H2,1-2H3,(H,24,29)/t16-,17-,21+,22-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OZDDWWJHPBDWQF-FTIBCMOBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 3, 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 "427.21072103"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H29N3O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "427.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COCCNC(=O)C1C(C2CN3C(=O)C=CC=C3C2N1CC4=CC=CC=C4OC)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COCCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=O)C=CC=C3[C@H]2N1CC4=CC
=CC=C4OC)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 "427.21072103"
}
},
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
}
}
}