PC-Compounds ::= {
{
id {
id cid 60157220
},
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
},
element {
s,
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,
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,
3,
4,
5,
6,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
13,
14,
14,
14,
16,
16,
16,
17,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
31,
32,
33,
33,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
42
},
aid2 {
34,
41,
12,
16,
18,
25,
15,
18,
22,
28,
23,
13,
15,
21,
23,
29,
58,
11,
12,
13,
18,
14,
43,
44,
20,
45,
17,
15,
19,
46,
17,
22,
47,
48,
23,
49,
50,
51,
52,
53,
24,
54,
55,
56,
57,
26,
27,
59,
60,
61,
30,
62,
31,
63,
33,
64,
65,
34,
66,
67,
32,
68,
32,
69,
70,
35,
36,
37,
38,
71,
39,
72,
40,
73,
42,
74,
42,
75,
41,
76,
77,
78
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 11,
top 13,
bottom 12,
below 18,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 10,
bottom 20,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 11,
top 15,
bottom 19,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 22,
bottom 17,
below 47,
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
},
conformers {
{
x {
{ 34782, 10, -4 },
{ 97128, 10, -4 },
{ 82548, 10, -4 },
{ 53147, 10, -4 },
{ 70468, 10, -4 },
{ 114448, 10, -4 },
{ 61808, 10, -4 },
{ 70468, 10, -4 },
{ 44487, 10, -4 },
{ 79128, 10, -4 },
{ 70468, 10, -4 },
{ 88067, 10, -4 },
{ 79128, 10, -4 },
{ 61808, 10, -4 },
{ 61808, 10, -4 },
{ 97128, 10, -4 },
{ 88067, 10, -4 },
{ 79128, 10, -4 },
{ 53147, 10, -4 },
{ 94407, 10, -4 },
{ 70468, 10, -4 },
{ 105769, 10, -4 },
{ 53147, 10, -4 },
{ 61808, 10, -4 },
{ 7612, 10, -3 },
{ 53147, 10, -4 },
{ 61808, 10, -4 },
{ 123089, 10, -4 },
{ 44487, 10, -4 },
{ 44487, 10, -4 },
{ 53147, 10, -4 },
{ 44487, 10, -4 },
{ 131769, 10, -4 },
{ 35827, 10, -4 },
{ 131807, 10, -4 },
{ 14041, 10, -3 },
{ 26691, 10, -4 },
{ 140487, 10, -4 },
{ 149089, 10, -4 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 149128, 10, -4 },
{ 66482, 10, -4 },
{ 74453, 10, -4 },
{ 94163, 10, -4 },
{ 61808, 10, -4 },
{ 102503, 10, -4 },
{ 87996, 10, -4 },
{ 51027, 10, -4 },
{ 47042, 10, -4 },
{ 89612, 10, -4 },
{ 98338, 10, -4 },
{ 99202, 10, -4 },
{ 76574, 10, -4 },
{ 72588, 10, -4 },
{ 109736, 10, -4 },
{ 101765, 10, -4 },
{ 39118, 10, -4 },
{ 71371, 10, -4 },
{ 72135, 10, -4 },
{ 8087, 10, -3 },
{ 53147, 10, -4 },
{ 67177, 10, -4 },
{ 127056, 10, -4 },
{ 119086, 10, -4 },
{ 46608, 10, -4 },
{ 50593, 10, -4 },
{ 39118, 10, -4 },
{ 53147, 10, -4 },
{ 39118, 10, -4 },
{ 12645, 10, -3 },
{ 140386, 10, -4 },
{ 25402, 10, -4 },
{ 140511, 10, -4 },
{ 154447, 10, -4 },
{ 13834, 10, -4 },
{ 22478, 10, -4 },
{ 154509, 10, -4 }
},
y {
{ -43933, 10, -4 },
{ 804, 10, -4 },
{ -18385, 10, -4 },
{ 16012, 10, -4 },
{ -13988, 10, -4 },
{ 11287, 10, -4 },
{ -18988, 10, -4 },
{ 16012, 10, -4 },
{ -18988, 10, -4 },
{ 1012, 10, -4 },
{ -3988, 10, -4 },
{ -4334, 10, -4 },
{ 11012, 10, -4 },
{ 1012, 10, -4 },
{ 11012, 10, -4 },
{ 1122, 10, -3 },
{ 16359, 10, -4 },
{ -8988, 10, -4 },
{ -3988, 10, -4 },
{ -12068, 10, -4 },
{ 26012, 10, -4 },
{ 16254, 10, -4 },
{ -13988, 10, -4 },
{ 31012, 10, -4 },
{ -26045, 10, -4 },
{ 26012, 10, -4 },
{ 41012, 10, -4 },
{ 1632, 10, -3 },
{ -28988, 10, -4 },
{ 31012, 10, -4 },
{ 46012, 10, -4 },
{ 41012, 10, -4 },
{ 11354, 10, -4 },
{ -33988, 10, -4 },
{ 1354, 10, -4 },
{ 16387, 10, -4 },
{ -2992, 10, -3 },
{ -3613, 10, -4 },
{ 11421, 10, -4 },
{ -37352, 10, -4 },
{ -46012, 10, -4 },
{ 1421, 10, -4 },
{ -8737, 10, -4 },
{ -8737, 10, -4 },
{ -547, 10, -3 },
{ -5188, 10, -4 },
{ 8131, 10, -4 },
{ 22558, 10, -4 },
{ 1838, 10, -4 },
{ -5064, 10, -4 },
{ -15999, 10, -4 },
{ -16863, 10, -4 },
{ -8138, 10, -4 },
{ 24936, 10, -4 },
{ 31838, 10, -4 },
{ 21019, 10, -4 },
{ 20988, 10, -4 },
{ -15888, 10, -4 },
{ -2206, 10, -3 },
{ -30795, 10, -4 },
{ -3003, 10, -3 },
{ 19812, 10, -4 },
{ 44112, 10, -4 },
{ 21085, 10, -4 },
{ 21054, 10, -4 },
{ -34814, 10, -4 },
{ -27911, 10, -4 },
{ 27912, 10, -4 },
{ 52212, 10, -4 },
{ 44112, 10, -4 },
{ -1767, 10, -4 },
{ 22587, 10, -4 },
{ -23856, 10, -4 },
{ -9813, 10, -4 },
{ 14541, 10, -4 },
{ -36704, 10, -4 },
{ -51676, 10, -4 },
{ -1659, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
10,
12,
14,
16,
24,
24,
26,
27,
30,
31,
33,
33,
34,
35,
36,
37,
38,
39,
40
},
aid2 {
34,
41,
18,
20,
19,
22,
26,
27,
30,
31,
32,
32,
35,
36,
37,
38,
39,
40,
42,
42,
41
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 978, 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 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 12
},
{
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 '00000371F07F38004000000000000000000000000001200000003C60
8100000000000081D000001E04100000000F1CE5D806B20983C004088C0225D25800830080200A
10488899080C8809263EA0B11986300867F601AAA8079DDF22CF00000000000000000000000000
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,7R)-1-benzyl-7-(benzyloxymethyl)-5-methyl-2-oxo-3-[2-oxo-2-(2-thie
nylmethylamino)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,7R)-5-methyl-2-oxo-3-[2-oxo-2-(thiophen-2-ylmet
hylamino)ethyl]-7-(phenylmethoxymethyl)-1-(phenylmethyl)-3,4,5,7-tetrahydropyr
ano[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)-1-benzyl-5-methyl-2-oxo-3-[
2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-7-(phenylmethoxymethyl)-3,4,5,7-tetra
hydropyrano[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)-1-benzyl-5-methyl-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)e
thyl]-7-(phenylmethoxymethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carbo
xylate"
},
{
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)-5-methyl-2-oxidanylidene-3-[2-oxidanylidene-2-(thiophen-2-ylme
thylamino)ethyl]-7-(phenylmethoxymethyl)-1-(phenylmethyl)-3,4,5,7-tetrahydropy
rano[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-(benzoxymethyl)-1-benzyl-2-keto-3-[2-keto
-2-(2-thenylamino)ethyl]-5-methyl-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-c
arboxylic 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/C33H36N2O6S/c1-23-33(32(38)39-2)18-26(16-30(36)34
-19-28-14-9-15-42-28)31(37)35(20-24-10-5-3-6-11-24)29(33)17-27(41-23)22-40-21-
25-12-7-4-8-13-25/h3-15,17,23,26-27H,16,18-22H2,1-2H3,(H,34,36)/t23-,26+,27-,3
3+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AKFREKCKQAJBSK-IPRSZYSQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 31, 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 "588.22940805"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C33H36N2O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "588.7"
},
{
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)COCC3=CC=CC=C3)CC4=CC=CC=C4)CC(=O
)NCC5=CC=CS5)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)COCC3=CC=CC=C3)
CC4=CC=CC=C4)CC(=O)NCC5=CC=CS5)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 { 122, 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 "588.22940805"
}
},
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
}
}
}