PC-Compounds ::= {
{
id {
id cid 53383606
},
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,
71,
72,
73,
74
},
element {
o,
o,
o,
o,
o,
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,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
17,
17,
17,
18,
18,
18,
19,
19,
19,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
30,
30,
30,
31,
31,
32,
32,
33,
34,
34,
34
},
aid2 {
16,
23,
15,
16,
20,
29,
32,
10,
15,
18,
20,
26,
55,
9,
10,
11,
16,
12,
35,
36,
14,
13,
37,
38,
15,
17,
39,
14,
40,
41,
42,
20,
43,
44,
19,
45,
46,
21,
47,
48,
22,
49,
50,
24,
51,
52,
27,
53,
54,
25,
56,
57,
28,
58,
59,
29,
60,
61,
62,
63,
64,
30,
65,
66,
31,
67,
68,
69,
33,
70,
33,
34,
71,
72,
73,
74
},
order {
single,
single,
double,
double,
double,
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,
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,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 11,
bottom 10,
below 16,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 9,
top 17,
bottom 15,
below 39,
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,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74
},
conformers {
{
x {
{ 105109, 10, -4 },
{ 70468, 10, -4 },
{ 87788, 10, -4 },
{ 61808, 10, -4 },
{ 34782, 10, -4 },
{ 87788, 10, -4 },
{ 53147, 10, -4 },
{ 96448, 10, -4 },
{ 87788, 10, -4 },
{ 96448, 10, -4 },
{ 105911, 10, -4 },
{ 79128, 10, -4 },
{ 111747, 10, -4 },
{ 105911, 10, -4 },
{ 79128, 10, -4 },
{ 96448, 10, -4 },
{ 70468, 10, -4 },
{ 87788, 10, -4 },
{ 79128, 10, -4 },
{ 61808, 10, -4 },
{ 79128, 10, -4 },
{ 70468, 10, -4 },
{ 105109, 10, -4 },
{ 70468, 10, -4 },
{ 61808, 10, -4 },
{ 44487, 10, -4 },
{ 113769, 10, -4 },
{ 61808, 10, -4 },
{ 35827, 10, -4 },
{ 53147, 10, -4 },
{ 26691, 10, -4 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ 20933, 10, -4 },
{ 91774, 10, -4 },
{ 83803, 10, -4 },
{ 111285, 10, -4 },
{ 1034, 10, -2 },
{ 79128, 10, -4 },
{ 116356, 10, -4 },
{ 116356, 10, -4 },
{ 107837, 10, -4 },
{ 74453, 10, -4 },
{ 66482, 10, -4 },
{ 89909, 10, -4 },
{ 93894, 10, -4 },
{ 77008, 10, -4 },
{ 73022, 10, -4 },
{ 81249, 10, -4 },
{ 85234, 10, -4 },
{ 68347, 10, -4 },
{ 64362, 10, -4 },
{ 102988, 10, -4 },
{ 99003, 10, -4 },
{ 53147, 10, -4 },
{ 72588, 10, -4 },
{ 76574, 10, -4 },
{ 59687, 10, -4 },
{ 55702, 10, -4 },
{ 40502, 10, -4 },
{ 48472, 10, -4 },
{ 116869, 10, -4 },
{ 119138, 10, -4 },
{ 110669, 10, -4 },
{ 63928, 10, -4 },
{ 67913, 10, -4 },
{ 50047, 10, -4 },
{ 47778, 10, -4 },
{ 56247, 10, -4 },
{ 25402, 10, -4 },
{ 13834, 10, -4 },
{ 26597, 10, -4 },
{ 18411, 10, -4 },
{ 15269, 10, -4 }
},
y {
{ 375, 10, -2 },
{ 75, 10, -2 },
{ 375, 10, -2 },
{ 125, 10, -2 },
{ 37445, 10, -4 },
{ 75, 10, -2 },
{ 275, 10, -2 },
{ 225, 10, -2 },
{ 275, 10, -2 },
{ 125, 10, -2 },
{ 25547, 10, -4 },
{ 225, 10, -2 },
{ 175, 10, -2 },
{ 9453, 10, -4 },
{ 125, 10, -2 },
{ 325, 10, -2 },
{ 275, 10, -2 },
{ -25, 10, -2 },
{ -75, 10, -2 },
{ 225, 10, -2 },
{ -175, 10, -2 },
{ -225, 10, -2 },
{ 475, 10, -2 },
{ -325, 10, -2 },
{ -375, 10, -2 },
{ 225, 10, -2 },
{ 525, 10, -2 },
{ -475, 10, -2 },
{ 275, 10, -2 },
{ -525, 10, -2 },
{ 23433, 10, -4 },
{ 39524, 10, -4 },
{ 30864, 10, -4 },
{ 4866, 10, -3 },
{ 3225, 10, -3 },
{ 3225, 10, -3 },
{ 2864, 10, -3 },
{ 31216, 10, -4 },
{ 287, 10, -2 },
{ 13353, 10, -4 },
{ 21647, 10, -4 },
{ 3559, 10, -4 },
{ 3225, 10, -3 },
{ 3225, 10, -3 },
{ -8326, 10, -4 },
{ -1423, 10, -4 },
{ -1674, 10, -4 },
{ -8577, 10, -4 },
{ -23326, 10, -4 },
{ -16423, 10, -4 },
{ -16674, 10, -4 },
{ -23577, 10, -4 },
{ 53326, 10, -4 },
{ 46423, 10, -4 },
{ 337, 10, -2 },
{ -38326, 10, -4 },
{ -31423, 10, -4 },
{ -31674, 10, -4 },
{ -38577, 10, -4 },
{ 1775, 10, -3 },
{ 1775, 10, -3 },
{ 47131, 10, -4 },
{ 556, 10, -2 },
{ 57869, 10, -4 },
{ -53326, 10, -4 },
{ -46423, 10, -4 },
{ -47131, 10, -4 },
{ -556, 10, -2 },
{ -57869, 10, -4 },
{ 17368, 10, -4 },
{ 30216, 10, -4 },
{ 51182, 10, -4 },
{ 54324, 10, -4 },
{ 46138, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
8,
12,
29,
31,
32
},
aid2 {
29,
32,
16,
17,
31,
33,
33
}
}
}
}
}
},
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 { 751, 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 14
},
{
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 '00000371F07B38000000000000000000000000000001220000002C00
00000000000040018000001E00100000000F0CE19006320C83C004408800A5D258008208002422
000888818E0CC80E263A84B53B871928E6D61198A9879DDFC28F00000000000000000000000000
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 "ethyl
(3S,4aS)-3-[2-[(5-methyl-2-furyl)methylamino]-2-oxo-ethyl]-1-octyl-2-oxo-3,4,
5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate"
},
{
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 "(3S,4aS)-3-[2-[(5-methyl-2-furanyl)methylamino]-2-oxoethyl
]-1-octyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylic acid
ethyl ester"
},
{
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 "ethyl
(3S,4aS)-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoeth
yl]-1-octyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate"
},
{
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 "ethyl
(3S,4aS)-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-1-octyl-2-oxo-3,4
,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate"
},
{
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 "ethyl
(3S,4aS)-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxidanylidene-ethyl]-1-octy
l-2-oxidanylidene-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate"
},
{
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 "(3S,4aS)-2-keto-3-[2-keto-2-[(5-methyl-2-furyl)methylamino
]ethyl]-1-octyl-3,4,5,6-tetrahydro-1-pyrindine-4a-carboxylic acid ethyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C27H40N2O5/c1-4-6-7-8-9-10-16-29-23-12-11-15-27(2
3,26(32)33-5-2)18-21(25(29)31)17-24(30)28-19-22-14-13-20(3)34-22/h12-14,21H,4-
11,15-19H2,1-3H3,(H,28,30)/t21-,27+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CYFKELZCTPDULW-ZBLYBZFDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 43, 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 "472.29372238"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H40N2O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "472.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCCCCN1C2=CCCC2(CC(C1=O)CC(=O)NCC3=CC=C(O3)C)C(=O)OCC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCCCCN1C2=CCC[C@@]2(C[C@H](C1=O)CC(=O)NCC3=CC=C(O3)C)C(
=O)OCC"
},
{
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 { 888, 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 "472.29372238"
}
},
count {
heavy-atom 34,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}