PC-Compounds ::= {
{
id {
id cid 54664211
},
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,
19,
20,
20,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
33,
33,
34,
35,
35,
35
},
aid2 {
14,
51,
16,
18,
32,
35,
9,
11,
15,
12,
13,
18,
16,
24,
50,
9,
10,
12,
36,
13,
37,
11,
14,
38,
16,
39,
40,
41,
17,
42,
43,
19,
44,
45,
21,
46,
20,
23,
47,
48,
21,
22,
49,
25,
26,
52,
53,
54,
29,
55,
56,
27,
57,
58,
28,
59,
28,
60,
61,
62,
63,
30,
31,
32,
64,
33,
65,
34,
34,
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,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
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
}
},
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 {
{ 90428, 10, -4 },
{ 77546, 10, -4 },
{ 54049, 10, -4 },
{ 129083, 10, -4 },
{ 65795, 10, -4 },
{ 57699, 10, -4 },
{ 91559, 10, -4 },
{ 70789, 10, -4 },
{ 62699, 10, -4 },
{ 78816, 10, -4 },
{ 75736, 10, -4 },
{ 67699, 10, -4 },
{ 54608, 10, -4 },
{ 88332, 10, -4 },
{ 59931, 10, -4 },
{ 81614, 10, -4 },
{ 44454, 10, -4 },
{ 50849, 10, -4 },
{ 64014, 10, -4 },
{ 40644, 10, -4 },
{ 37425, 10, -4 },
{ 33981, 10, -4 },
{ 58151, 10, -4 },
{ 97437, 10, -4 },
{ 24032, 10, -4 },
{ 36098, 10, -4 },
{ 2, 10, 0 },
{ 27457, 10, -4 },
{ 107382, 10, -4 },
{ 11326, 10, -3 },
{ 111449, 10, -4 },
{ 123205, 10, -4 },
{ 121395, 10, -4 },
{ 127272, 10, -4 },
{ 139028, 10, -4 },
{ 77672, 10, -4 },
{ 55828, 10, -4 },
{ 79799, 10, -4 },
{ 72924, 10, -4 },
{ 73763, 10, -4 },
{ 67051, 10, -4 },
{ 89184, 10, -4 },
{ 94528, 10, -4 },
{ 55617, 10, -4 },
{ 54797, 10, -4 },
{ 42607, 10, -4 },
{ 68329, 10, -4 },
{ 69148, 10, -4 },
{ 31366, 10, -4 },
{ 94081, 10, -4 },
{ 96328, 10, -4 },
{ 53128, 10, -4 },
{ 54515, 10, -4 },
{ 63173, 10, -4 },
{ 91864, 10, -4 },
{ 99146, 10, -4 },
{ 18128, 10, -4 },
{ 25298, 10, -4 },
{ 41772, 10, -4 },
{ 16375, 10, -4 },
{ 14619, 10, -4 },
{ 31121, 10, -4 },
{ 22866, 10, -4 },
{ 110738, 10, -4 },
{ 107805, 10, -4 },
{ 123916, 10, -4 },
{ 133439, 10, -4 },
{ 139676, 10, -4 },
{ 145194, 10, -4 },
{ 13838, 10, -3 }
},
y {
{ 1049, 10, -3 },
{ -29038, 10, -4 },
{ 30335, 10, -4 },
{ -41038, 10, -4 },
{ -11821, 10, -4 },
{ 13013, 10, -4 },
{ -18858, 10, -4 },
{ 3503, 10, -4 },
{ -2375, 10, -4 },
{ -2361, 10, -4 },
{ -11813, 10, -4 },
{ 13013, 10, -4 },
{ 3503, 10, -4 },
{ 713, 10, -4 },
{ -19922, 10, -4 },
{ -19903, 10, -4 },
{ 118, 10, -3 },
{ 20861, 10, -4 },
{ -2905, 10, -3 },
{ 18774, 10, -4 },
{ 8867, 10, -4 },
{ 26231, 10, -4 },
{ -3715, 10, -3 },
{ -26948, 10, -4 },
{ 25224, 10, -4 },
{ 36004, 10, -4 },
{ 34375, 10, -4 },
{ 41038, 10, -4 },
{ -25902, 10, -4 },
{ -33993, 10, -4 },
{ -16767, 10, -4 },
{ -32947, 10, -4 },
{ -15722, 10, -4 },
{ -23812, 10, -4 },
{ -39992, 10, -4 },
{ 849, 10, -3 },
{ -738, 10, -3 },
{ 376, 10, -3 },
{ -17338, 10, -4 },
{ 14302, 10, -4 },
{ 19179, 10, -4 },
{ -5429, 10, -4 },
{ 485, 10, -4 },
{ -15469, 10, -4 },
{ -23398, 10, -4 },
{ -4738, 10, -4 },
{ -33502, 10, -4 },
{ -25574, 10, -4 },
{ 7555, 10, -4 },
{ -13194, 10, -4 },
{ 12396, 10, -4 },
{ -33515, 10, -4 },
{ -42173, 10, -4 },
{ -40786, 10, -4 },
{ -29666, 10, -4 },
{ -32908, 10, -4 },
{ 23331, 10, -4 },
{ 19154, 10, -4 },
{ 38504, 10, -4 },
{ 39405, 10, -4 },
{ 31296, 10, -4 },
{ 46039, 10, -4 },
{ 45204, 10, -4 },
{ -39657, 10, -4 },
{ -11751, 10, -4 },
{ -10058, 10, -4 },
{ -23164, 10, -4 },
{ -46158, 10, -4 },
{ -39344, 10, -4 },
{ -33826, 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,
20,
29,
29,
30,
31,
32,
33
},
aid2 {
13,
18,
36,
37,
14,
16,
17,
21,
20,
21,
30,
31,
32,
33,
34,
34
}
}
}
}
}
},
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 { 925, 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 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 '00000371F07B3800000000000000000000000000000162C400003040
00000000160040010000001E00100800000D2CE19806320683C006008802255250008208002022
000888818E0CC80C763284F13B94702866D61188A987BAD9129E80000100000000000000020000
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)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-N-[
(3-methoxyphenyl)methyl]-6-oxo-1-propyl-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 "(2S,3S,3aR,9bR)-7-(1-cyclopentenyl)-3-(hydroxymethyl)-N-[(
3-methoxyphenyl)methyl]-6-oxo-1-propyl-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)-
7-(cyclopenten-1-yl)-3-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-ox
o-1-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizi
ne-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)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-N-[
(3-methoxyphenyl)methyl]-6-oxo-1-propyl-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 "(2S,3S,3aR,9bR)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-N-[
(3-methoxyphenyl)methyl]-6-oxidanylidene-1-propyl-3,3a,4,9b-tetrahydro-2H-pyrr
olo[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)-7-(cyclopenten-1-yl)-6-keto-N-m-anisyl-3-m
ethylol-1-propyl-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/C28H35N3O4/c1-3-13-30-25-22(16-31-24(25)12-11-21(
28(31)34)19-8-4-5-9-19)23(17-32)26(30)27(33)29-15-18-7-6-10-20(14-18)35-2/h6-8
,10-12,14,22-23,25-26,32H,3-5,9,13,15-17H2,1-2H3,(H,29,33)/t22-,23-,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 "RWHSQHSJTFNZBY-LJCOXQHRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 26, 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 "CCCN1C2C(CN3C2=CC=C(C3=O)C4=CCCC4)C(C1C(=O)NCC5=CC(=CC=C5)
OC)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCN1[C@@H]2[C@@H](CN3C2=CC=C(C3=O)C4=CCCC4)[C@@H]([C@H]1C
(=O)NCC5=CC(=CC=C5)OC)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 "477.26275661"
}
},
count {
heavy-atom 35,
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
}
}
}