PC-Compounds ::= {
{
id {
id cid 44247161
},
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
},
element {
f,
f,
f,
f,
f,
f,
o,
o,
o,
o,
o,
o,
o,
n,
n,
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,
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,
5,
6,
7,
8,
9,
9,
10,
11,
12,
12,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
24,
24,
24,
25,
25,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
30,
32,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
45
},
aid2 {
44,
44,
44,
45,
45,
45,
22,
23,
26,
32,
26,
31,
46,
76,
46,
20,
21,
50,
22,
23,
27,
25,
30,
31,
31,
38,
68,
19,
20,
22,
47,
21,
23,
48,
24,
26,
25,
49,
28,
51,
52,
53,
54,
29,
55,
56,
57,
58,
59,
33,
34,
60,
61,
62,
63,
64,
65,
35,
66,
36,
67,
37,
69,
37,
70,
71,
39,
40,
41,
72,
42,
73,
43,
74,
43,
75,
44,
46
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 18,
above 19,
top 20,
bottom 22,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 18,
top 23,
bottom 21,
below 48,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 14,
top 18,
bottom 24,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 14,
top 19,
bottom 25,
below 49,
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
},
conformers {
{
x {
{ 19176, 10, -4 },
{ 6575, 10, -4 },
{ 155, 10, -4 },
{ 42374, 10, -4 },
{ 38714, 10, -4 },
{ 52374, 10, -4 },
{ 69849, 10, -4 },
{ 69849, 10, -4 },
{ 40725, 10, -4 },
{ 30544, 10, -4 },
{ 38499, 10, -4 },
{ 64695, 10, -4 },
{ 56035, 10, -4 },
{ 41892, 10, -4 },
{ 72578, 10, -4 },
{ 34898, 10, -4 },
{ 22026, 10, -4 },
{ 5728, 10, -3 },
{ 5728, 10, -3 },
{ 4777, 10, -3 },
{ 4777, 10, -3 },
{ 66742, 10, -4 },
{ 66742, 10, -4 },
{ 5086, 10, -3 },
{ 4468, 10, -3 },
{ 3968, 10, -3 },
{ 82578, 10, -4 },
{ 60641, 10, -4 },
{ 87578, 10, -4 },
{ 28207, 10, -4 },
{ 31808, 10, -4 },
{ 32635, 10, -4 },
{ 97578, 10, -4 },
{ 82578, 10, -4 },
{ 102578, 10, -4 },
{ 87578, 10, -4 },
{ 97578, 10, -4 },
{ 18936, 10, -4 },
{ 25628, 10, -4 },
{ 9155, 10, -4 },
{ 22537, 10, -4 },
{ 6065, 10, -4 },
{ 12756, 10, -4 },
{ 9666, 10, -4 },
{ 47374, 10, -4 },
{ 56035, 10, -4 },
{ 57291, 10, -4 },
{ 57291, 10, -4 },
{ 41646, 10, -4 },
{ 35692, 10, -4 },
{ 50643, 10, -4 },
{ 4472, 10, -3 },
{ 44896, 10, -4 },
{ 50819, 10, -4 },
{ 88405, 10, -4 },
{ 81502, 10, -4 },
{ 6193, 10, -3 },
{ 66706, 10, -4 },
{ 59352, 10, -4 },
{ 32814, 10, -4 },
{ 24058, 10, -4 },
{ 23599, 10, -4 },
{ 36279, 10, -4 },
{ 27619, 10, -4 },
{ 2899, 10, -3 },
{ 100678, 10, -4 },
{ 76378, 10, -4 },
{ 17878, 10, -4 },
{ 108778, 10, -4 },
{ 84479, 10, -4 },
{ 100678, 10, -4 },
{ 31692, 10, -4 },
{ 5006, 10, -4 },
{ 26686, 10, -4 },
{ 0, 10, 0 },
{ 70064, 10, -4 }
},
y {
{ 50071, 10, -4 },
{ 4365, 10, -3 },
{ 56251, 10, -4 },
{ 1732, 10, -3 },
{ 366, 10, -3 },
{ 0, 10, 0 },
{ 140025, 10, -4 },
{ 10492, 10, -3 },
{ 146386, 10, -4 },
{ 132373, 10, -4 },
{ 85851, 10, -4 },
{ 866, 10, -3 },
{ 2366, 10, -3 },
{ 122473, 10, -4 },
{ 122473, 10, -4 },
{ 102793, 10, -4 },
{ 91203, 10, -4 },
{ 127473, 10, -4 },
{ 117473, 10, -4 },
{ 130563, 10, -4 },
{ 114383, 10, -4 },
{ 13052, 10, -3 },
{ 114425, 10, -4 },
{ 140073, 10, -4 },
{ 104872, 10, -4 },
{ 136441, 10, -4 },
{ 122473, 10, -4 },
{ 142153, 10, -4 },
{ 113812, 10, -4 },
{ 110224, 10, -4 },
{ 93282, 10, -4 },
{ 152264, 10, -4 },
{ 113812, 10, -4 },
{ 105152, 10, -4 },
{ 105152, 10, -4 },
{ 96492, 10, -4 },
{ 96492, 10, -4 },
{ 81693, 10, -4 },
{ 74261, 10, -4 },
{ 79614, 10, -4 },
{ 64751, 10, -4 },
{ 70103, 10, -4 },
{ 62672, 10, -4 },
{ 53161, 10, -4 },
{ 866, 10, -3 },
{ 1366, 10, -3 },
{ 135973, 10, -4 },
{ 108973, 10, -4 },
{ 113413, 10, -4 },
{ 122473, 10, -4 },
{ 14627, 10, -3 },
{ 140936, 10, -4 },
{ 98676, 10, -4 },
{ 104009, 10, -4 },
{ 124593, 10, -4 },
{ 128579, 10, -4 },
{ 136088, 10, -4 },
{ 143442, 10, -4 },
{ 148217, 10, -4 },
{ 114373, 10, -4 },
{ 114832, 10, -4 },
{ 106076, 10, -4 },
{ 15728, 10, -3 },
{ 155908, 10, -4 },
{ 147248, 10, -4 },
{ 119182, 10, -4 },
{ 105152, 10, -4 },
{ 95811, 10, -4 },
{ 105152, 10, -4 },
{ 91123, 10, -4 },
{ 91123, 10, -4 },
{ 7555, 10, -3 },
{ 84221, 10, -4 },
{ 60143, 10, -4 },
{ 68814, 10, -4 },
{ 1176, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
18,
19,
20,
21,
29,
29,
33,
34,
35,
36,
38,
38,
39,
40,
41,
42
},
aid2 {
47,
48,
24,
25,
33,
34,
35,
36,
37,
37,
39,
40,
41,
42,
43,
43
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 103, 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 "2021.10.14"
},
value ival 14
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 8
},
{
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 "2021.10.14"
},
value binary '00000371E07BB9C0000000000000000000000000000162C000003060
00000000160000014000001F00100800000DA8C1981633C883C00600880225D258008200002102
000888818864888A603AC0D1B19520086C9622D8C827BFDF031E88000000000000001000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "methyl
(1S,3R,3aS,6aR)-5-benzyl-3-ethyl-1-[[methyl-[[4-(trifluoromethyl)phenyl]carba
moyl]amino]methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carbo
xylate;2,2,2-trifluoroacetic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1S,3R,3aS,6aR)-3-ethyl-1-[[methyl-[oxo-[4-(trifluoromethy
l)anilino]methyl]amino]methyl]-4,6-dioxo-5-(phenylmethyl)-1,2,3a,6a-tetrahydro
pyrrolo[3,4-c]pyrrole-3-carboxylic acid methyl ester;2,2,2-trifluoroacetic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "methyl
(1S,3R,3aS,6aR)-5-benzyl-3-ethyl-1-
[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoro
acetic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "methyl
(1S,3R,3aS,6aR)-5-benzyl-3-ethyl-1-[[methyl-[[4-(trifluoromethyl)phenyl]carba
moyl]amino]methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carbo
xylate;2,2,2-trifluoroacetic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "methyl
(1S,3R,3aS,6aR)-3-ethyl-1-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amin
o]methyl]-4,6-bis(oxidanylidene)-5-(phenylmethyl)-1,2,3a,6a-tetrahydropyrrolo[
3,4-c]pyrrole-3-carboxylate;2,2,2-tris(fluoranyl)ethanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1S,3R,3aS,6aR)-5-benzyl-3-ethyl-4,6-diketo-1-[[methyl-[[4
-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,2,3a,6a-tetrahydropyrrolo[3
,4-c]pyrrole-3-carboxylic acid methyl ester;2,2,2-trifluoroacetic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C27H29F3N4O5.C2HF3O2/c1-4-26(24(37)39-3)21-20(22(
35)34(23(21)36)14-16-8-6-5-7-9-16)19(32-26)15-33(2)25(38)31-18-12-10-17(11-13-
18)27(28,29)30;3-2(4,5)1(6)7/h5-13,19-21,32H,4,14-15H2,1-3H3,(H,31,38);(H,6,7)
/t19-,20+,21-,26-;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "OQIMYJRGOZDSDF-AONPBBLGSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "660.20186828"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C29H30F6N4O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "660.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC1(C2C(C(N1)CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)C(=O)N(C2=O
)CC4=CC=CC=C4)C(=O)OC.C(=O)(C(F)(F)F)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC[C@@]1([C@@H]2[C@H]([C@H](N1)CN(C)C(=O)NC3=CC=C(C=C3)C(F
)(F)F)C(=O)N(C2=O)CC4=CC=CC=C4)C(=O)OC.C(=O)(C(F)(F)F)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 145, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "660.20186828"
}
},
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 2,
tautomers -1
}
}
}