PC-Compounds ::= {
{
id {
id cid 60157302
},
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
},
element {
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
19,
19,
19,
20,
20,
23,
23,
23,
24,
24,
24,
25,
25,
25,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
32,
33,
33,
34,
34,
35
},
aid2 {
11,
12,
22,
32,
21,
22,
26,
27,
35,
14,
21,
25,
26,
28,
29,
12,
13,
14,
22,
11,
16,
17,
36,
18,
37,
24,
38,
15,
39,
40,
18,
21,
23,
41,
19,
42,
43,
20,
44,
45,
46,
20,
47,
48,
49,
50,
26,
51,
52,
53,
54,
55,
27,
56,
57,
33,
30,
58,
59,
31,
60,
61,
31,
62,
63,
64,
65,
66,
67,
68,
34,
69,
35,
70,
71
},
order {
single,
single,
single,
single,
double,
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,
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,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 12,
top 13,
bottom 14,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 10,
bottom 18,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 9,
bottom 24,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 13,
top 21,
bottom 23,
below 41,
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,
71
},
conformers {
{
x {
{ 97128, 10, -4 },
{ 70468, 10, -4 },
{ 53147, 10, -4 },
{ 82548, 10, -4 },
{ 44487, 10, -4 },
{ 52672, 10, -4 },
{ 70468, 10, -4 },
{ 35827, 10, -4 },
{ 79128, 10, -4 },
{ 105769, 10, -4 },
{ 97128, 10, -4 },
{ 88067, 10, -4 },
{ 70468, 10, -4 },
{ 79128, 10, -4 },
{ 61808, 10, -4 },
{ 11492, 10, -3 },
{ 106776, 10, -4 },
{ 88067, 10, -4 },
{ 121583, 10, -4 },
{ 116549, 10, -4 },
{ 61808, 10, -4 },
{ 79128, 10, -4 },
{ 53147, 10, -4 },
{ 94407, 10, -4 },
{ 70468, 10, -4 },
{ 44487, 10, -4 },
{ 61808, 10, -4 },
{ 26691, 10, -4 },
{ 34782, 10, -4 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 70468, 10, -4 },
{ 60762, 10, -4 },
{ 50981, 10, -4 },
{ 45981, 10, -4 },
{ 100556, 10, -4 },
{ 104497, 10, -4 },
{ 94163, 10, -4 },
{ 66482, 10, -4 },
{ 74453, 10, -4 },
{ 61808, 10, -4 },
{ 111841, 10, -4 },
{ 11995, 10, -3 },
{ 106104, 10, -4 },
{ 100576, 10, -4 },
{ 87996, 10, -4 },
{ 125749, 10, -4 },
{ 126585, 10, -4 },
{ 122204, 10, -4 },
{ 114611, 10, -4 },
{ 49162, 10, -4 },
{ 57133, 10, -4 },
{ 89612, 10, -4 },
{ 98338, 10, -4 },
{ 99202, 10, -4 },
{ 76574, 10, -4 },
{ 72588, 10, -4 },
{ 29791, 10, -4 },
{ 21675, 10, -4 },
{ 3543, 10, -3 },
{ 40982, 10, -4 },
{ 15851, 10, -4 },
{ 14984, 10, -4 },
{ 19336, 10, -4 },
{ 26916, 10, -4 },
{ 64268, 10, -4 },
{ 70468, 10, -4 },
{ 76668, 10, -4 },
{ 6537, 10, -3 },
{ 48459, 10, -4 },
{ 39815, 10, -4 }
},
y {
{ -872, 10, -3 },
{ -23512, 10, -4 },
{ 6488, 10, -4 },
{ -27909, 10, -4 },
{ 1488, 10, -4 },
{ 1742, 10, -3 },
{ 6488, 10, -4 },
{ -13512, 10, -4 },
{ -8512, 10, -4 },
{ 6729, 10, -4 },
{ 1696, 10, -4 },
{ -13859, 10, -4 },
{ -13512, 10, -4 },
{ 1488, 10, -4 },
{ -8512, 10, -4 },
{ 2697, 10, -4 },
{ 16678, 10, -4 },
{ 6834, 10, -4 },
{ 10154, 10, -4 },
{ 18795, 10, -4 },
{ 1488, 10, -4 },
{ -18512, 10, -4 },
{ -13512, 10, -4 },
{ -21592, 10, -4 },
{ 16488, 10, -4 },
{ -8512, 10, -4 },
{ 21488, 10, -4 },
{ -9445, 10, -4 },
{ -23457, 10, -4 },
{ -16876, 10, -4 },
{ -25537, 10, -4 },
{ -33512, 10, -4 },
{ 31433, 10, -4 },
{ 33512, 10, -4 },
{ 24852, 10, -4 },
{ 10086, 10, -4 },
{ -254, 10, -3 },
{ -14994, 10, -4 },
{ -18262, 10, -4 },
{ -18262, 10, -4 },
{ -14712, 10, -4 },
{ -2684, 10, -4 },
{ -928, 10, -4 },
{ 22842, 10, -4 },
{ 16655, 10, -4 },
{ 13034, 10, -4 },
{ 5563, 10, -4 },
{ 13818, 10, -4 },
{ 21339, 10, -4 },
{ 24684, 10, -4 },
{ -18262, 10, -4 },
{ -18262, 10, -4 },
{ -25523, 10, -4 },
{ -26387, 10, -4 },
{ -17662, 10, -4 },
{ 15411, 10, -4 },
{ 22314, 10, -4 },
{ -4075, 10, -4 },
{ -5801, 10, -4 },
{ -29623, 10, -4 },
{ -23457, 10, -4 },
{ -12269, 10, -4 },
{ -2052, 10, -3 },
{ -28058, 10, -4 },
{ -31433, 10, -4 },
{ -33512, 10, -4 },
{ -39712, 10, -4 },
{ -33512, 10, -4 },
{ 35582, 10, -4 },
{ 39176, 10, -4 },
{ 24204, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
9,
11,
12,
15,
27,
33,
34
},
aid2 {
27,
35,
22,
37,
24,
23,
33,
34,
35
}
}
}
}
}
},
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 { 862, 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 0
},
{
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 7
},
{
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 '00000371F07B38000000000000000000000000000001E24400002C40
00000000000000818000001E00000000000F1CE19006320C830004408800ADD2D8008208002422
000888018E0CC80E263E84B53B871928E7E61198A9879DDF02CF00000000000000000000000000
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 "methyl
(3R,4aR,5R,7S)-7-cyclopentyl-1-(2-furylmethyl)-5-methyl-2-oxo-3-(2-oxo-2-pyrr
olidin-1-yl-ethyl)-3,4,5,7-tetrahydropyrano[4,3-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 "(3R,4aR,5R,7S)-7-cyclopentyl-1-(2-furanylmethyl)-5-methyl-
2-oxo-3-[2-oxo-2-(1-pyrrolidinyl)ethyl]-3,4,5,7-tetrahydropyrano[4,3-b]pyridin
e-4a-carboxylic acid methyl 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 "methyl
(3R,4aR,5R,7S)-7-cyclopentyl-1-(furan-2-yl
methyl)-5-methyl-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,7-tetrahydropyra
no[4,3-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 "methyl
(3R,4aR,5R,7S)-7-cyclopentyl-1-(furan-2-ylmethyl)-5-methyl-2-oxo-3-(2-oxo-2-p
yrrolidin-1-ylethyl)-3,4,5,7-tetrahydropyrano[4,3-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 "methyl
(3R,4aR,5R,7S)-7-cyclopentyl-1-(furan-2-ylmethyl)-5-methyl-2-oxidanylidene-3-
(2-oxidanylidene-2-pyrrolidin-1-yl-ethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyrid
ine-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 "(3R,4aR,5R,7S)-7-cyclopentyl-1-(2-furfuryl)-2-keto-3-(2-ke
to-2-pyrrolidino-ethyl)-5-methyl-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-ca
rboxylic acid methyl 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/C27H36N2O6/c1-18-27(26(32)33-2)16-20(14-24(30)28-
11-5-6-12-28)25(31)29(17-21-10-7-13-34-21)23(27)15-22(35-18)19-8-3-4-9-19/h7,1
0,13,15,18-20,22H,3-6,8-9,11-12,14,16-17H2,1-2H3/t18-,20+,22-,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 "QFWLFXQWNRPAAW-NPDDUZGJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 21, 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 "484.25733687"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H36N2O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "484.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C2(CC(C(=O)N(C2=CC(O1)C3CCCC3)CC4=CC=CO4)CC(=O)N5CCCC5)
C(=O)OC"
},
{
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@@H]1[C@]2(C[C@@H](C(=O)N(C2=C[C@@H](O1)C3CCCC3)CC4=CC=
CO4)CC(=O)N5CCCC5)C(=O)OC"
},
{
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 { 893, 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 "484.25733687"
}
},
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
}
}
}