PC-Compounds ::= {
{
id {
id cid 60157030
},
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
},
element {
f,
f,
f,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
5,
6,
7,
8,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
19,
19,
19,
20,
20,
20,
21,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
30,
31,
31,
31,
32,
32,
33,
33,
33,
34,
34,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41
},
aid2 {
42,
42,
42,
13,
20,
22,
31,
22,
23,
30,
35,
29,
18,
23,
26,
29,
33,
68,
13,
15,
16,
43,
14,
44,
17,
18,
22,
16,
45,
46,
47,
48,
19,
49,
50,
21,
23,
25,
51,
21,
24,
52,
53,
27,
28,
54,
29,
55,
56,
30,
57,
58,
59,
60,
61,
62,
63,
64,
32,
65,
66,
67,
34,
69,
36,
70,
71,
35,
72,
73,
37,
38,
39,
74,
40,
75,
41,
42,
41,
76,
77
},
order {
single,
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,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 4,
top 14,
bottom 12,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 13,
top 17,
bottom 18,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 17,
top 23,
bottom 25,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 4,
top 24,
bottom 21,
below 52,
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
},
conformers {
{
x {
{ 4, 10, 0 },
{ 3, 10, 0 },
{ 2, 10, 0 },
{ 117282, 10, -4 },
{ 90622, 10, -4 },
{ 102702, 10, -4 },
{ 73301, 10, -4 },
{ 80916, 10, -4 },
{ 64641, 10, -4 },
{ 90622, 10, -4 },
{ 55981, 10, -4 },
{ 114561, 10, -4 },
{ 108221, 10, -4 },
{ 99282, 10, -4 },
{ 116183, 10, -4 },
{ 123917, 10, -4 },
{ 90622, 10, -4 },
{ 99282, 10, -4 },
{ 81962, 10, -4 },
{ 117282, 10, -4 },
{ 108221, 10, -4 },
{ 99282, 10, -4 },
{ 81962, 10, -4 },
{ 125923, 10, -4 },
{ 73301, 10, -4 },
{ 90622, 10, -4 },
{ 134602, 10, -4 },
{ 125884, 10, -4 },
{ 64641, 10, -4 },
{ 81962, 10, -4 },
{ 90622, 10, -4 },
{ 72826, 10, -4 },
{ 4732, 10, -3 },
{ 66135, 10, -4 },
{ 71135, 10, -4 },
{ 3866, 10, -3 },
{ 3866, 10, -3 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 2134, 10, -3 },
{ 2134, 10, -3 },
{ 3, 10, 0 },
{ 118176, 10, -4 },
{ 116578, 10, -4 },
{ 110333, 10, -4 },
{ 119221, 10, -4 },
{ 12862, 10, -3 },
{ 127079, 10, -4 },
{ 86636, 10, -4 },
{ 94607, 10, -4 },
{ 76592, 10, -4 },
{ 122657, 10, -4 },
{ 10815, 10, -3 },
{ 13128, 10, -3 },
{ 69316, 10, -4 },
{ 77287, 10, -4 },
{ 96728, 10, -4 },
{ 92742, 10, -4 },
{ 131523, 10, -4 },
{ 139984, 10, -4 },
{ 137682, 10, -4 },
{ 132084, 10, -4 },
{ 125861, 10, -4 },
{ 119685, 10, -4 },
{ 84422, 10, -4 },
{ 90622, 10, -4 },
{ 96822, 10, -4 },
{ 55981, 10, -4 },
{ 71537, 10, -4 },
{ 51306, 10, -4 },
{ 43335, 10, -4 },
{ 59969, 10, -4 },
{ 68613, 10, -4 },
{ 4403, 10, -3 },
{ 3, 10, 0 },
{ 1597, 10, -3 },
{ 1597, 10, -3 }
},
y {
{ -31012, 10, -4 },
{ -41012, 10, -4 },
{ -31012, 10, -4 },
{ -122, 10, -3 },
{ -16012, 10, -4 },
{ -20409, 10, -4 },
{ 13988, 10, -4 },
{ 38933, 10, -4 },
{ 8988, 10, -4 },
{ 13988, 10, -4 },
{ -6012, 10, -4 },
{ -14092, 10, -4 },
{ -6359, 10, -4 },
{ -1012, 10, -4 },
{ -2396, 10, -3 },
{ -17622, 10, -4 },
{ -6012, 10, -4 },
{ 8988, 10, -4 },
{ -1012, 10, -4 },
{ 9196, 10, -4 },
{ 14334, 10, -4 },
{ -11012, 10, -4 },
{ 8988, 10, -4 },
{ 14229, 10, -4 },
{ -6012, 10, -4 },
{ 23988, 10, -4 },
{ 9263, 10, -4 },
{ 24229, 10, -4 },
{ -1012, 10, -4 },
{ 28988, 10, -4 },
{ -26012, 10, -4 },
{ 2492, 10, -3 },
{ -1012, 10, -4 },
{ 32352, 10, -4 },
{ 41012, 10, -4 },
{ -6012, 10, -4 },
{ -16012, 10, -4 },
{ -1012, 10, -4 },
{ -21012, 10, -4 },
{ -6012, 10, -4 },
{ -16012, 10, -4 },
{ -31012, 10, -4 },
{ -9055, 10, -4 },
{ -7915, 10, -4 },
{ -26013, 10, -4 },
{ -29365, 10, -4 },
{ -21662, 10, -4 },
{ -12289, 10, -4 },
{ -10762, 10, -4 },
{ -10762, 10, -4 },
{ 2088, 10, -4 },
{ 6106, 10, -4 },
{ 20534, 10, -4 },
{ 1735, 10, -3 },
{ -10762, 10, -4 },
{ -10762, 10, -4 },
{ 22911, 10, -4 },
{ 29814, 10, -4 },
{ 3881, 10, -4 },
{ 6183, 10, -4 },
{ 14644, 10, -4 },
{ 24253, 10, -4 },
{ 30429, 10, -4 },
{ 24205, 10, -4 },
{ -26012, 10, -4 },
{ -32212, 10, -4 },
{ -26012, 10, -4 },
{ -12212, 10, -4 },
{ 18856, 10, -4 },
{ 3737, 10, -4 },
{ 3737, 10, -4 },
{ 31704, 10, -4 },
{ 46676, 10, -4 },
{ -19112, 10, -4 },
{ 5188, 10, -4 },
{ -2912, 10, -4 },
{ -19112, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
13,
14,
19,
20,
30,
32,
34,
36,
36,
37,
38,
39,
40
},
aid2 {
30,
35,
44,
22,
25,
24,
32,
34,
35,
37,
38,
39,
40,
41,
41
}
}
}
}
}
},
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 { 106, 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 9
},
{
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 '00000371F07B39800000000000000000000018000001200000003C40
8000000000000081C000001F00100000000F1CE19816320C83C004408802ADD2D8008208002422
000888818E0CC80E263E84B53B873928E7F61198A9879DDFC2CF00000200000000000000040000
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)-5-cyclopropyl-1-(2-furylmethyl)-7-isopropyl-2-oxo-3-[2-oxo-2-[
[3-(trifluoromethyl)phenyl]methylamino]ethyl]-3,4,5,7-tetrahydropyrano[4,3-b]p
yridine-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)-5-cyclopropyl-1-(2-furanylmethyl)-2-oxo-3-[
2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-7-propan-2-yl-3,4,5,7-t
etrahydropyrano[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)-5-cyclopropyl-1-(furan-2-yl
methyl)-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-7-prop
an-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)-5-cyclopropyl-1-(furan-2-ylmethyl)-2-oxo-3-[2-oxo-2-[[3-(trifl
uoromethyl)phenyl]methylamino]ethyl]-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)-5-cyclopropyl-1-(furan-2-ylmethyl)-2-oxidanylidene-3-[2-oxidan
ylidene-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-7-propan-2-yl-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)-5-cyclopropyl-1-(2-furfuryl)-7-isopropyl-2-
keto-3-[2-keto-2-[[3-(trifluoromethyl)benzyl]amino]ethyl]-3,4,5,7-tetrahydropy
rano[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/C31H35F3N2O6/c1-18(2)24-14-25-30(29(39)40-3,27(42
-24)20-9-10-20)15-21(28(38)36(25)17-23-8-5-11-41-23)13-26(37)35-16-19-6-4-7-22
(12-19)31(32,33)34/h4-8,11-12,14,18,20-21,24,27H,9-10,13,15-17H2,1-3H3,(H,35,3
7)/t21-,24+,27+,30+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MIVMQYICQJSNQY-TWMKSJLASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 37, 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 "588.24472133"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C31H35F3N2O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "588.6"
},
{
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)NCC4=CC(=CC=C4)C(F
)(F)F)(C(O1)C5CC5)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)NCC4=C
C(=CC=C4)C(F)(F)F)([C@H](O1)C5CC5)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 "588.24472133"
}
},
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
}
}
}