PC-Compounds ::= {
{
id {
id cid 60156841
},
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
},
element {
o,
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,
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,
2,
3,
4,
5,
5,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
27,
28,
28,
28,
29,
29,
30,
30,
30,
31,
31,
32,
33,
33,
33,
34,
34,
35,
36,
36,
37,
37,
38,
38,
39,
40,
40,
40
},
aid2 {
12,
15,
19,
28,
18,
19,
27,
32,
26,
35,
40,
13,
18,
22,
26,
30,
63,
11,
12,
13,
19,
14,
41,
42,
20,
43,
17,
18,
21,
44,
16,
17,
45,
23,
24,
25,
46,
47,
48,
49,
26,
50,
51,
27,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
29,
64,
65,
66,
31,
67,
33,
68,
69,
32,
70,
71,
34,
72,
73,
35,
36,
37,
38,
74,
39,
75,
39,
76,
77,
78,
79,
80
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
double,
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,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 11,
top 13,
bottom 12,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 10,
bottom 20,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 11,
top 18,
bottom 21,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 16,
bottom 17,
below 45,
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
},
conformers {
{
x {
{ 124603, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 110023, 10, -4 },
{ 88237, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 115542, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 124603, 10, -4 },
{ 133244, 10, -4 },
{ 115542, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 121882, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 141884, 10, -4 },
{ 138277, 10, -4 },
{ 12821, 10, -3 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 80147, 10, -4 },
{ 54641, 10, -4 },
{ 73455, 10, -4 },
{ 78455, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 93957, 10, -4 },
{ 101928, 10, -4 },
{ 121637, 10, -4 },
{ 89282, 10, -4 },
{ 131972, 10, -4 },
{ 11547, 10, -3 },
{ 117087, 10, -4 },
{ 125812, 10, -4 },
{ 126676, 10, -4 },
{ 76636, 10, -4 },
{ 84607, 10, -4 },
{ 104048, 10, -4 },
{ 100063, 10, -4 },
{ 145005, 10, -4 },
{ 147242, 10, -4 },
{ 138764, 10, -4 },
{ 13292, 10, -3 },
{ 141398, 10, -4 },
{ 143634, 10, -4 },
{ 133568, 10, -4 },
{ 12509, 10, -3 },
{ 122853, 10, -4 },
{ 63301, 10, -4 },
{ 91742, 10, -4 },
{ 97942, 10, -4 },
{ 104142, 10, -4 },
{ 78858, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 67289, 10, -4 },
{ 75934, 10, -4 },
{ 41996, 10, -4 },
{ 49966, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 52181, 10, -4 },
{ 45981, 10, -4 },
{ 39781, 10, -4 }
},
y {
{ -872, 10, -3 },
{ -23512, 10, -4 },
{ 6488, 10, -4 },
{ -27909, 10, -4 },
{ 31433, 10, -4 },
{ 1488, 10, -4 },
{ 6488, 10, -4 },
{ 6488, 10, -4 },
{ -13512, 10, -4 },
{ -8512, 10, -4 },
{ -13512, 10, -4 },
{ -13859, 10, -4 },
{ 1488, 10, -4 },
{ -8512, 10, -4 },
{ 1696, 10, -4 },
{ 6729, 10, -4 },
{ 6834, 10, -4 },
{ 1488, 10, -4 },
{ -18512, 10, -4 },
{ -21592, 10, -4 },
{ -13512, 10, -4 },
{ 16488, 10, -4 },
{ 11763, 10, -4 },
{ -1912, 10, -4 },
{ 1537, 10, -3 },
{ -8512, 10, -4 },
{ 21488, 10, -4 },
{ -33512, 10, -4 },
{ 1742, 10, -3 },
{ -8512, 10, -4 },
{ 24852, 10, -4 },
{ 33512, 10, -4 },
{ -13512, 10, -4 },
{ -8512, 10, -4 },
{ 1488, 10, -4 },
{ -13512, 10, -4 },
{ 6488, 10, -4 },
{ -8512, 10, -4 },
{ 1488, 10, -4 },
{ 16488, 10, -4 },
{ -18262, 10, -4 },
{ -18262, 10, -4 },
{ -14994, 10, -4 },
{ -14712, 10, -4 },
{ -254, 10, -3 },
{ 13034, 10, -4 },
{ -25523, 10, -4 },
{ -26387, 10, -4 },
{ -17662, 10, -4 },
{ -18262, 10, -4 },
{ -18262, 10, -4 },
{ 15411, 10, -4 },
{ 22314, 10, -4 },
{ 6405, 10, -4 },
{ 14883, 10, -4 },
{ 1712, 10, -3 },
{ -5032, 10, -4 },
{ -7269, 10, -4 },
{ 1209, 10, -4 },
{ 18491, 10, -4 },
{ 20728, 10, -4 },
{ 1225, 10, -3 },
{ -19712, 10, -4 },
{ -33512, 10, -4 },
{ -39712, 10, -4 },
{ -33512, 10, -4 },
{ 11356, 10, -4 },
{ -3763, 10, -4 },
{ -3763, 10, -4 },
{ 24204, 10, -4 },
{ 39176, 10, -4 },
{ -18262, 10, -4 },
{ -18262, 10, -4 },
{ -19712, 10, -4 },
{ 12688, 10, -4 },
{ -11612, 10, -4 },
{ 4588, 10, -4 },
{ 16488, 10, -4 },
{ 22688, 10, -4 },
{ 16488, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
10,
12,
14,
15,
27,
29,
31,
34,
34,
35,
36,
37,
38
},
aid2 {
27,
32,
19,
20,
21,
45,
29,
31,
32,
35,
36,
37,
38,
39,
39
}
}
}
}
}
},
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 { 96, 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 '00000371F07B38000000000000000000000000000001200000003C40
8000000000000081C000001E00100000000F1CE19806320E83C004408802ADD2D8008208002422
000888818E0CC80E263E84B53B873928E7F61198A987BDDFA2CF00000000000800000000000000
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 "methyl
(3R,4aR,5R,7R)-7-tert-butyl-1-(2-furylmethyl)-3-[2-[2-(2-methoxyphenyl)ethyla
mino]-2-oxo-ethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-c
arboxylate"
},
{
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,7R)-7-tert-butyl-1-(2-furanylmethyl)-3-[2-[2-(2
-methoxyphenyl)ethylamino]-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano
[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,7R)-7-tert-butyl-1-(fura
n-2-ylmethyl)-3-[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl]-5-methyl-2-oxo-
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,7R)-7-tert-butyl-1-(furan-2-ylmethyl)-3-[2-[2-(2-methoxyphenyl)eth
ylamino]-2-oxoethyl]-5-methyl-2-oxo-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,7R)-7-tert-butyl-1-(furan-2-ylmethyl)-3-[2-[2-(2-methoxyphenyl)eth
ylamino]-2-oxidanylidene-ethyl]-5-methyl-2-oxidanylidene-3,4,5,7-tetrahydropyr
ano[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,7R)-7-tert-butyl-1-(2-furfuryl)-2-keto-3-[2-ket
o-2-[2-(2-methoxyphenyl)ethylamino]ethyl]-5-methyl-3,4,5,7-tetrahydropyrano[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/C31H40N2O7/c1-20-31(29(36)38-6)18-22(16-27(34)32-
14-13-21-10-7-8-12-24(21)37-5)28(35)33(19-23-11-9-15-39-23)25(31)17-26(40-20)3
0(2,3)4/h7-12,15,17,20,22,26H,13-14,16,18-19H2,1-6H3,(H,32,34)/t20-,22+,26-,31
+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HXZCHWCSSUHBRA-RSKXWFEESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 33, 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 "552.28355162"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C31H40N2O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "552.7"
},
{
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)C(C)(C)C)CC3=CC=CO3)CC(=O)NCCC4=C
C=CC=C4OC)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)C(C)(C)C)CC3=CC
=CO3)CC(=O)NCCC4=CC=CC=C4OC)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 { 107, 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 "552.28355162"
}
},
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
}
}
}