PC-Compounds ::= {
{
id {
id cid 60157084
},
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 {
f,
f,
f,
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
5,
6,
7,
8,
8,
9,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
13,
14,
14,
14,
15,
15,
16,
17,
17,
17,
19,
19,
19,
20,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
27,
28,
28,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44,
45
},
aid2 {
46,
46,
46,
15,
19,
21,
28,
18,
21,
25,
30,
27,
33,
26,
16,
18,
24,
26,
31,
62,
14,
15,
16,
21,
17,
47,
48,
23,
49,
20,
18,
22,
50,
20,
25,
51,
52,
26,
53,
54,
55,
56,
57,
27,
58,
59,
60,
61,
29,
63,
64,
65,
32,
66,
34,
67,
68,
35,
69,
70,
33,
71,
72,
37,
38,
36,
39,
40,
73,
42,
74,
43,
75,
41,
76,
44,
46,
44,
77,
45,
78,
45,
79,
80,
81
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
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,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 14,
top 16,
bottom 15,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 4,
top 13,
bottom 23,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 14,
top 18,
bottom 22,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 4,
top 25,
bottom 20,
below 51,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 3, 10, 0 },
{ 4, 10, 0 },
{ 117282, 10, -4 },
{ 90622, 10, -4 },
{ 73301, 10, -4 },
{ 102702, 10, -4 },
{ 134602, 10, -4 },
{ 72826, 10, -4 },
{ 64641, 10, -4 },
{ 90622, 10, -4 },
{ 55981, 10, -4 },
{ 99282, 10, -4 },
{ 90622, 10, -4 },
{ 108221, 10, -4 },
{ 99282, 10, -4 },
{ 81962, 10, -4 },
{ 81962, 10, -4 },
{ 117282, 10, -4 },
{ 108221, 10, -4 },
{ 99282, 10, -4 },
{ 73301, 10, -4 },
{ 114561, 10, -4 },
{ 90622, 10, -4 },
{ 125923, 10, -4 },
{ 64641, 10, -4 },
{ 81962, 10, -4 },
{ 90622, 10, -4 },
{ 80916, 10, -4 },
{ 143243, 10, -4 },
{ 4732, 10, -3 },
{ 71135, 10, -4 },
{ 66135, 10, -4 },
{ 151923, 10, -4 },
{ 3866, 10, -3 },
{ 3866, 10, -3 },
{ 160564, 10, -4 },
{ 151961, 10, -4 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 2134, 10, -3 },
{ 169243, 10, -4 },
{ 160641, 10, -4 },
{ 2134, 10, -3 },
{ 169282, 10, -4 },
{ 3, 10, 0 },
{ 86636, 10, -4 },
{ 94607, 10, -4 },
{ 114317, 10, -4 },
{ 76592, 10, -4 },
{ 122657, 10, -4 },
{ 10815, 10, -3 },
{ 69316, 10, -4 },
{ 77287, 10, -4 },
{ 109766, 10, -4 },
{ 118492, 10, -4 },
{ 119356, 10, -4 },
{ 96728, 10, -4 },
{ 92742, 10, -4 },
{ 12989, 10, -3 },
{ 121919, 10, -4 },
{ 55981, 10, -4 },
{ 84422, 10, -4 },
{ 90622, 10, -4 },
{ 96822, 10, -4 },
{ 85524, 10, -4 },
{ 14721, 10, -3 },
{ 13924, 10, -3 },
{ 51306, 10, -4 },
{ 43335, 10, -4 },
{ 68613, 10, -4 },
{ 59969, 10, -4 },
{ 4403, 10, -3 },
{ 16054, 10, -3 },
{ 146604, 10, -4 },
{ 3, 10, 0 },
{ 1597, 10, -3 },
{ 174601, 10, -4 },
{ 160665, 10, -4 },
{ 1597, 10, -3 },
{ 174663, 10, -4 }
},
y {
{ -31012, 10, -4 },
{ -41012, 10, -4 },
{ -31012, 10, -4 },
{ -122, 10, -3 },
{ -16012, 10, -4 },
{ 13988, 10, -4 },
{ -20409, 10, -4 },
{ 9263, 10, -4 },
{ 2492, 10, -3 },
{ 8988, 10, -4 },
{ 13988, 10, -4 },
{ -6012, 10, -4 },
{ -1012, 10, -4 },
{ -6012, 10, -4 },
{ -6359, 10, -4 },
{ 8988, 10, -4 },
{ -1012, 10, -4 },
{ 8988, 10, -4 },
{ 9196, 10, -4 },
{ 14334, 10, -4 },
{ -11012, 10, -4 },
{ -6012, 10, -4 },
{ -14092, 10, -4 },
{ 23988, 10, -4 },
{ 14229, 10, -4 },
{ -1012, 10, -4 },
{ 28988, 10, -4 },
{ -26012, 10, -4 },
{ 38933, 10, -4 },
{ 14296, 10, -4 },
{ -1012, 10, -4 },
{ 41012, 10, -4 },
{ 32352, 10, -4 },
{ 933, 10, -3 },
{ -6012, 10, -4 },
{ -16012, 10, -4 },
{ 14363, 10, -4 },
{ -67, 10, -3 },
{ -1012, 10, -4 },
{ -21012, 10, -4 },
{ -6012, 10, -4 },
{ 9396, 10, -4 },
{ -5637, 10, -4 },
{ -16012, 10, -4 },
{ -604, 10, -4 },
{ -31012, 10, -4 },
{ -10762, 10, -4 },
{ -10762, 10, -4 },
{ -7494, 10, -4 },
{ 2088, 10, -4 },
{ 6106, 10, -4 },
{ 20534, 10, -4 },
{ -10762, 10, -4 },
{ -10762, 10, -4 },
{ -18023, 10, -4 },
{ -18887, 10, -4 },
{ -10162, 10, -4 },
{ 22911, 10, -4 },
{ 29814, 10, -4 },
{ 18994, 10, -4 },
{ 18963, 10, -4 },
{ -12212, 10, -4 },
{ -26012, 10, -4 },
{ -32212, 10, -4 },
{ -26012, 10, -4 },
{ 43082, 10, -4 },
{ 19061, 10, -4 },
{ 1903, 10, -3 },
{ 3737, 10, -4 },
{ 3737, 10, -4 },
{ 46676, 10, -4 },
{ 31704, 10, -4 },
{ -19112, 10, -4 },
{ 20563, 10, -4 },
{ -3791, 10, -4 },
{ 5188, 10, -4 },
{ -2912, 10, -4 },
{ 12517, 10, -4 },
{ -11837, 10, -4 },
{ -19112, 10, -4 },
{ -3683, 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 {
9,
9,
13,
15,
17,
19,
27,
29,
32,
34,
34,
35,
35,
36,
37,
38,
39,
40,
41,
42,
43
},
aid2 {
27,
33,
21,
23,
22,
25,
29,
32,
33,
37,
38,
36,
39,
40,
42,
43,
41,
44,
44,
45,
45
}
}
}
}
}
},
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 { 111, 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 10
},
{
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 '00000371F07F39800000000000000000000000000001200000003C60
8100000000000081D000001F00100000000F1CE19816320C83C004408802ADD2D8008208002422
000888818E0CC80F263E84B53B873928E7F6119AA9879DDF62CF00000200000000000000040000
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)-7-(benzyloxymethyl)-1-(2-furylmethyl)-5-methyl-2-oxo-3-[2-oxo-
2-[[3-(trifluoromethyl)phenyl]methylamino]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)-1-(2-furanylmethyl)-5-methyl-2-oxo-3-[2-oxo
-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-7-(phenylmethoxymethyl)-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)-1-(furan-2-ylmethyl)-5-meth
yl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-7-(phenylme
thoxymethyl)-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)-1-(furan-2-ylmethyl)-5-methyl-2-oxo-3-[2-oxo-2-[[3-(trifluorom
ethyl)phenyl]methylamino]ethyl]-7-(phenylmethoxymethyl)-3,4,5,7-tetrahydropyra
no[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)-1-(furan-2-ylmethyl)-5-methyl-2-oxidanylidene-3-[2-oxidanylide
ne-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-7-(phenylmethoxymethyl)-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,7R)-7-(benzoxymethyl)-1-(2-furfuryl)-2-keto-3-[
2-keto-2-[[3-(trifluoromethyl)benzyl]amino]ethyl]-5-methyl-3,4,5,7-tetrahydrop
yrano[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/C34H35F3N2O7/c1-22-33(32(42)43-2)17-25(15-30(40)3
8-18-24-10-6-11-26(14-24)34(35,36)37)31(41)39(19-27-12-7-13-45-27)29(33)16-28(
46-22)21-44-20-23-8-4-3-5-9-23/h3-14,16,22,25,28H,15,17-21H2,1-2H3,(H,38,40)/t
22-,25+,28-,33+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IKMVIOPGFFRNOP-LTJKKWLXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 34, 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 "640.23963595"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C34H35F3N2O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "640.6"
},
{
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)COCC3=CC=CC=C3)CC4=CC=CO4)CC(=O)N
CC5=CC(=CC=C5)C(F)(F)F)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=CO4)CC(=O)NCC5=CC(=CC=C5)C(F)(F)F)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 "640.23963595"
}
},
count {
heavy-atom 46,
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
}
}
}