PC-Compounds ::= {
{
id {
id cid 60160236
},
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,
82,
83,
84,
85,
86,
87,
88
},
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,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
10,
11,
11,
11,
11,
12,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
28,
29,
29,
30,
30,
30,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
39,
39,
39,
40,
40,
41,
41,
42
},
aid2 {
21,
30,
27,
32,
39,
32,
31,
38,
42,
19,
27,
60,
28,
31,
35,
13,
14,
15,
19,
13,
16,
17,
43,
14,
16,
18,
44,
15,
17,
18,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
21,
23,
24,
61,
22,
62,
25,
28,
32,
24,
63,
64,
65,
66,
26,
67,
68,
29,
31,
69,
29,
33,
70,
71,
33,
34,
72,
73,
36,
37,
74,
38,
75,
76,
77,
78,
79,
80,
81,
82,
40,
83,
84,
85,
41,
86,
42,
87,
88
},
order {
single,
single,
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,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 21,
above 1,
top 22,
bottom 20,
below 62,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 21,
top 25,
bottom 28,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 25,
top 31,
bottom 29,
below 69,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 1,
top 34,
bottom 33,
below 72,
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,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88
},
conformers {
{
x {
{ 79648, 10, -4 },
{ 44487, 10, -4 },
{ 79128, 10, -4 },
{ 88976, 10, -4 },
{ 44487, 10, -4 },
{ 34782, 10, -4 },
{ 53147, 10, -4 },
{ 53147, 10, -4 },
{ 44487, 10, -4 },
{ 52849, 10, -4 },
{ 37576, 10, -4 },
{ 36125, 10, -4 },
{ 52849, 10, -4 },
{ 37576, 10, -4 },
{ 36125, 10, -4 },
{ 46633, 10, -4 },
{ 44487, 10, -4 },
{ 27757, 10, -4 },
{ 44487, 10, -4 },
{ 89435, 10, -4 },
{ 79568, 10, -4 },
{ 70468, 10, -4 },
{ 98792, 10, -4 },
{ 9717, 10, -3 },
{ 70468, 10, -4 },
{ 61808, 10, -4 },
{ 53147, 10, -4 },
{ 61808, 10, -4 },
{ 61808, 10, -4 },
{ 70627, 10, -4 },
{ 53147, 10, -4 },
{ 79128, 10, -4 },
{ 61647, 10, -4 },
{ 70589, 10, -4 },
{ 44487, 10, -4 },
{ 7923, 10, -3 },
{ 61909, 10, -4 },
{ 35827, 10, -4 },
{ 87788, 10, -4 },
{ 26691, 10, -4 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 58774, 10, -4 },
{ 36235, 10, -4 },
{ 41201, 10, -4 },
{ 58955, 10, -4 },
{ 5497, 10, -3 },
{ 3414, 10, -3 },
{ 31642, 10, -4 },
{ 34005, 10, -4 },
{ 30019, 10, -4 },
{ 43539, 10, -4 },
{ 51884, 10, -4 },
{ 40788, 10, -4 },
{ 48187, 10, -4 },
{ 22945, 10, -4 },
{ 25826, 10, -4 },
{ 42367, 10, -4 },
{ 38381, 10, -4 },
{ 58517, 10, -4 },
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{ 97645, 10, -4 },
{ 104992, 10, -4 },
{ 10302, 10, -3 },
{ 94132, 10, -4 },
{ 72588, 10, -4 },
{ 76574, 10, -4 },
{ 56438, 10, -4 },
{ 63928, 10, -4 },
{ 67913, 10, -4 },
{ 75991, 10, -4 },
{ 56242, 10, -4 },
{ 7597, 10, -3 },
{ 48472, 10, -4 },
{ 40502, 10, -4 },
{ 8235, 10, -3 },
{ 84587, 10, -4 },
{ 76109, 10, -4 },
{ 64988, 10, -4 },
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{ 5883, 10, -3 },
{ 84688, 10, -4 },
{ 93158, 10, -4 },
{ 90888, 10, -4 },
{ 25402, 10, -4 },
{ 13834, 10, -4 },
{ 22478, 10, -4 }
},
y {
{ 36923, 10, -4 },
{ -3562, 10, -4 },
{ 6438, 10, -4 },
{ 14702, 10, -4 },
{ 6438, 10, -4 },
{ 11493, 10, -4 },
{ -18562, 10, -4 },
{ 21438, 10, -4 },
{ -33562, 10, -4 },
{ -48045, 10, -4 },
{ -52396, 10, -4 },
{ -48045, 10, -4 },
{ -3839, 10, -3 },
{ -41943, 10, -4 },
{ -3839, 10, -3 },
{ -57164, 10, -4 },
{ -51073, 10, -4 },
{ -52873, 10, -4 },
{ -23562, 10, -4 },
{ 28129, 10, -4 },
{ 26507, 10, -4 },
{ 21438, 10, -4 },
{ 24601, 10, -4 },
{ 34468, 10, -4 },
{ 11438, 10, -4 },
{ 6438, 10, -4 },
{ -8562, 10, -4 },
{ 26438, 10, -4 },
{ -3562, 10, -4 },
{ 42131, 10, -4 },
{ 11438, 10, -4 },
{ 16438, 10, -4 },
{ 36853, 10, -4 },
{ 52131, 10, -4 },
{ 26438, 10, -4 },
{ 57164, 10, -4 },
{ 57097, 10, -4 },
{ 21438, 10, -4 },
{ 1438, 10, -4 },
{ 25505, 10, -4 },
{ 18074, 10, -4 },
{ 9414, 10, -4 },
{ -49872, 10, -4 },
{ -58449, 10, -4 },
{ -44485, 10, -4 },
{ -39466, 10, -4 },
{ -32564, 10, -4 },
{ -36783, 10, -4 },
{ -43738, 10, -4 },
{ -32564, 10, -4 },
{ -39466, 10, -4 },
{ -62537, 10, -4 },
{ -6046, 10, -3 },
{ -56048, 10, -4 },
{ -56048, 10, -4 },
{ -48964, 10, -4 },
{ -58764, 10, -4 },
{ -17736, 10, -4 },
{ -24638, 10, -4 },
{ -21662, 10, -4 },
{ 2196, 10, -3 },
{ 32965, 10, -4 },
{ 18508, 10, -4 },
{ 24529, 10, -4 },
{ 36521, 10, -4 },
{ 39873, 10, -4 },
{ 5612, 10, -4 },
{ 12515, 10, -4 },
{ 3338, 10, -4 },
{ -9388, 10, -4 },
{ -2485, 10, -4 },
{ 45241, 10, -4 },
{ 39891, 10, -4 },
{ 49052, 10, -4 },
{ 31188, 10, -4 },
{ 31188, 10, -4 },
{ 51807, 10, -4 },
{ 60285, 10, -4 },
{ 62522, 10, -4 },
{ 62479, 10, -4 },
{ 60176, 10, -4 },
{ 51716, 10, -4 },
{ -3931, 10, -4 },
{ -1662, 10, -4 },
{ 6808, 10, -4 },
{ 3157, 10, -3 },
{ 18722, 10, -4 },
{ 375, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
21,
22,
26,
30,
38,
40,
41
},
aid2 {
38,
42,
62,
32,
29,
34,
40,
41,
42
}
}
}
}
}
},
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 { 109, 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 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 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 10
},
{
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 '00000371F07F38000000000000000000000018000001200000003C60
C1820000000000818000001E00100000000F1CE19006320C83C004408800ADD2D8008208002422
000888818E0CC80E263E84B53B871928E7F61198A9879DDFC2CF00000000000000000000040000
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)-3-[2-(1-adamantylmethylamino)-2-oxo-ethyl]-5-cyclopropyl-1-(2-
furylmethyl)-7-isopropyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carb
oxylate"
},
{
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)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-5
-cyclopropyl-1-(2-furanylmethyl)-2-oxo-7-propan-2-yl-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,7S)-3-[2-(1-adamantylmethylamin
o)-2-oxoethyl]-5-cyclopropyl-1-(furan-2-ylmethyl)-2-oxo-7-propan-2-yl-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)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-5-cyclopropyl-1-(fur
an-2-ylmethyl)-2-oxo-7-propan-2-yl-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)-3-[2-(1-adamantylmethylamino)-2-oxidanylidene-ethyl]-5-cyclopr
opyl-1-(furan-2-ylmethyl)-2-oxidanylidene-7-propan-2-yl-3,4,5,7-tetrahydropyra
no[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)-3-[2-(1-adamantylmethylamino)-2-keto-ethyl]
-5-cyclopropyl-1-(2-furfuryl)-7-isopropyl-2-keto-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/C34H46N2O6/c1-20(2)27-13-28-34(32(39)40-3,30(42-2
7)24-6-7-24)17-25(31(38)36(28)18-26-5-4-8-41-26)12-29(37)35-19-33-14-21-9-22(1
5-33)11-23(10-21)16-33/h4-5,8,13,20-25,27,30H,6-7,9-12,14-19H2,1-3H3,(H,35,37)
/t21?,22?,23?,25-,27+,30+,33?,34+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YSKYRIIZSJADET-DPLZXBKHSA-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 "578.33558719"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C34H46N2O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "578.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)C1C=C2C(CC(C(=O)N2CC3=CC=CO3)CC(=O)NCC45CC6CC(C4)CC(C
6)C5)(C(O1)C7CC7)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 "CC(C)[C@H]1C=C2[C@](C[C@@H](C(=O)N2CC3=CC=CO3)CC(=O)NCC45C
C6CC(C4)CC(C6)C5)([C@H](O1)C7CC7)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 { 981, 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 "578.33558719"
}
},
count {
heavy-atom 42,
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
}
}
}