PC-Compounds ::= {
{
id {
id cid 60157297
},
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,
75,
76,
77,
78,
79,
80,
81
},
element {
o,
o,
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,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
21,
21,
21,
22,
22,
25,
25,
25,
26,
26,
26,
27,
27,
27,
29,
30,
30,
30,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
35,
35,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39
},
aid2 {
13,
14,
24,
30,
23,
24,
29,
36,
28,
40,
16,
23,
27,
28,
32,
63,
35,
37,
40,
14,
15,
16,
24,
13,
17,
18,
41,
20,
42,
25,
43,
19,
44,
45,
20,
21,
46,
47,
22,
48,
49,
23,
26,
50,
51,
22,
52,
53,
54,
55,
56,
57,
58,
28,
59,
60,
29,
61,
62,
31,
64,
65,
66,
34,
67,
33,
68,
69,
35,
70,
71,
36,
72,
73,
74,
75,
38,
76,
77,
39,
78,
79,
40,
80,
81
},
order {
single,
single,
single,
single,
double,
double,
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,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 14,
top 15,
bottom 16,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 12,
bottom 20,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 11,
bottom 25,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 15,
top 23,
bottom 26,
below 50,
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,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81
},
conformers {
{
x {
{ 131769, 10, -4 },
{ 105109, 10, -4 },
{ 87788, 10, -4 },
{ 117189, 10, -4 },
{ 87313, 10, -4 },
{ 79128, 10, -4 },
{ 24612, 10, -4 },
{ 105109, 10, -4 },
{ 70468, 10, -4 },
{ 35827, 10, -4 },
{ 113769, 10, -4 },
{ 14041, 10, -3 },
{ 131769, 10, -4 },
{ 122708, 10, -4 },
{ 105109, 10, -4 },
{ 113769, 10, -4 },
{ 149561, 10, -4 },
{ 141417, 10, -4 },
{ 96448, 10, -4 },
{ 122708, 10, -4 },
{ 156224, 10, -4 },
{ 15119, 10, -3 },
{ 96448, 10, -4 },
{ 113769, 10, -4 },
{ 129048, 10, -4 },
{ 87788, 10, -4 },
{ 105109, 10, -4 },
{ 79128, 10, -4 },
{ 96448, 10, -4 },
{ 105109, 10, -4 },
{ 95403, 10, -4 },
{ 61808, 10, -4 },
{ 53147, 10, -4 },
{ 85622, 10, -4 },
{ 44487, 10, -4 },
{ 80622, 10, -4 },
{ 34782, 10, -4 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ 26691, 10, -4 },
{ 135197, 10, -4 },
{ 139139, 10, -4 },
{ 128804, 10, -4 },
{ 101124, 10, -4 },
{ 109094, 10, -4 },
{ 146482, 10, -4 },
{ 154591, 10, -4 },
{ 140745, 10, -4 },
{ 135217, 10, -4 },
{ 91079, 10, -4 },
{ 122637, 10, -4 },
{ 16039, 10, -3 },
{ 161226, 10, -4 },
{ 156845, 10, -4 },
{ 149252, 10, -4 },
{ 124253, 10, -4 },
{ 132979, 10, -4 },
{ 133843, 10, -4 },
{ 83803, 10, -4 },
{ 91774, 10, -4 },
{ 111215, 10, -4 },
{ 107229, 10, -4 },
{ 70468, 10, -4 },
{ 98909, 10, -4 },
{ 105109, 10, -4 },
{ 111309, 10, -4 },
{ 100011, 10, -4 },
{ 65793, 10, -4 },
{ 57822, 10, -4 },
{ 49162, 10, -4 },
{ 57133, 10, -4 },
{ 831, 10, -2 },
{ 48472, 10, -4 },
{ 40502, 10, -4 },
{ 74456, 10, -4 },
{ 3543, 10, -3 },
{ 40982, 10, -4 },
{ 19336, 10, -4 },
{ 26916, 10, -4 },
{ 15851, 10, -4 },
{ 14984, 10, -4 }
},
y {
{ -872, 10, -3 },
{ -23512, 10, -4 },
{ 6488, 10, -4 },
{ -27909, 10, -4 },
{ 1742, 10, -3 },
{ 1488, 10, -4 },
{ 337, 10, -4 },
{ 6488, 10, -4 },
{ -13512, 10, -4 },
{ -13512, 10, -4 },
{ -8512, 10, -4 },
{ 6729, 10, -4 },
{ 1696, 10, -4 },
{ -13859, 10, -4 },
{ -13512, 10, -4 },
{ 1488, 10, -4 },
{ 2697, 10, -4 },
{ 16678, 10, -4 },
{ -8512, 10, -4 },
{ 6834, 10, -4 },
{ 10154, 10, -4 },
{ 18795, 10, -4 },
{ 1488, 10, -4 },
{ -18512, 10, -4 },
{ -21592, 10, -4 },
{ -13512, 10, -4 },
{ 16488, 10, -4 },
{ -8512, 10, -4 },
{ 21488, 10, -4 },
{ -33512, 10, -4 },
{ 31433, 10, -4 },
{ -8512, 10, -4 },
{ -13512, 10, -4 },
{ 33512, 10, -4 },
{ -8512, 10, -4 },
{ 24852, 10, -4 },
{ -23457, 10, -4 },
{ -25537, 10, -4 },
{ -16876, 10, -4 },
{ -9445, 10, -4 },
{ 10086, 10, -4 },
{ -254, 10, -3 },
{ -14994, 10, -4 },
{ -18262, 10, -4 },
{ -18262, 10, -4 },
{ -2684, 10, -4 },
{ -928, 10, -4 },
{ 22842, 10, -4 },
{ 16655, 10, -4 },
{ -5412, 10, -4 },
{ 13034, 10, -4 },
{ 5563, 10, -4 },
{ 13818, 10, -4 },
{ 21339, 10, -4 },
{ 24684, 10, -4 },
{ -25523, 10, -4 },
{ -26387, 10, -4 },
{ -17662, 10, -4 },
{ -18262, 10, -4 },
{ -18262, 10, -4 },
{ 15411, 10, -4 },
{ 22314, 10, -4 },
{ -19712, 10, -4 },
{ -33512, 10, -4 },
{ -39712, 10, -4 },
{ -33512, 10, -4 },
{ 35582, 10, -4 },
{ -3763, 10, -4 },
{ -3763, 10, -4 },
{ -18262, 10, -4 },
{ -18262, 10, -4 },
{ 39176, 10, -4 },
{ -3763, 10, -4 },
{ -3763, 10, -4 },
{ 24204, 10, -4 },
{ -29623, 10, -4 },
{ -23457, 10, -4 },
{ -28058, 10, -4 },
{ -31433, 10, -4 },
{ -12269, 10, -4 },
{ -2052, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
11,
13,
14,
19,
29,
31,
34
},
aid2 {
29,
36,
24,
42,
25,
26,
31,
34,
36
}
}
}
}
}
},
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 { 101, 10, 1 }
},
{
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 7
},
{
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 11
},
{
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
00000000000000818000001E00100000000F1CE19006320C83C004408800ADD2D8008208002422
000888818E0CC80E263E84F53B871928E7F61198A9879DDF02CF00000000000000000000000000
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-[3-(
2-oxopyrrolidin-1-yl)propylamino]ethyl]-3,4,5,7-tetrahydropyrano[4,3-b]pyridin
e-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-[3-(2-oxo-1-pyrrolidinyl)propylamino]ethyl]-3,4,5,7-tetrahydr
opyrano[4,3-b]pyridine-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-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-
3,4,5,7-tetrahydropyrano[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-[
3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-3,4,5,7-tetrahydropyrano[4,3-b]pyri
dine-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-[3-(2-oxidanylidenepyrrolidin-1-yl)propylamino]ethyl]-3,4,5
,7-tetrahydropyrano[4,3-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 "(3R,4aR,5R,7S)-7-cyclopentyl-1-(2-furfuryl)-2-keto-3-[2-ke
to-2-[3-(2-ketopyrrolidino)propylamino]ethyl]-5-methyl-3,4,5,7-tetrahydropyran
o[4,3-b]pyridine-4a-carboxylic 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/C30H41N3O7/c1-20-30(29(37)38-2)18-22(16-26(34)31-
12-7-14-32-13-5-11-27(32)35)28(36)33(19-23-10-6-15-39-23)25(30)17-24(40-20)21-
8-3-4-9-21/h6,10,15,17,20-22,24H,3-5,7-9,11-14,16,18-19H2,1-2H3,(H,31,34)/t20-
,22+,24-,30+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XDLBQUXQDNVKAP-JMBULEGUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 14, 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 "555.29445066"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H41N3O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "555.7"
},
{
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)NCCCN5CC
CC5=O)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)NCCCN5CCCC5=O)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 { 118, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "555.29445066"
}
},
count {
heavy-atom 40,
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
}
}
}