PC-Compounds ::= {
{
id {
id cid 53313068
},
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
},
element {
s,
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,
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,
4,
5,
5,
6,
7,
8,
9,
10,
10,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
31,
31,
32,
33,
34,
34,
35,
35,
36,
37,
38,
38,
38,
39
},
aid2 {
33,
36,
39,
39,
39,
23,
31,
21,
22,
23,
37,
40,
67,
40,
14,
17,
19,
21,
22,
25,
15,
18,
23,
16,
21,
41,
17,
22,
42,
24,
43,
20,
44,
45,
20,
46,
47,
48,
49,
26,
27,
28,
50,
51,
29,
52,
30,
53,
54,
55,
56,
32,
57,
32,
58,
59,
60,
61,
33,
34,
35,
62,
36,
37,
63,
38,
64,
65,
66,
40
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
double,
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 12,
top 18,
bottom 15,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 14,
top 16,
bottom 21,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 15,
top 17,
bottom 22,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 12,
top 16,
bottom 24,
below 43,
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
},
conformers {
{
x {
{ 128588, 10, -4 },
{ 0, 10, 0 },
{ 366, 10, -3 },
{ 1366, 10, -3 },
{ 83032, 10, -4 },
{ 66154, 10, -4 },
{ 77002, 10, -4 },
{ 72851, 10, -4 },
{ 114928, 10, -4 },
{ 25981, 10, -4 },
{ 1732, 10, -3 },
{ 98167, 10, -4 },
{ 68982, 10, -4 },
{ 90077, 10, -4 },
{ 81987, 10, -4 },
{ 85077, 10, -4 },
{ 95077, 10, -4 },
{ 93173, 10, -4 },
{ 106194, 10, -4 },
{ 103114, 10, -4 },
{ 72046, 10, -4 },
{ 7702, 10, -3 },
{ 81987, 10, -4 },
{ 100955, 10, -4 },
{ 59472, 10, -4 },
{ 1109, 10, -2 },
{ 96887, 10, -4 },
{ 57393, 10, -4 },
{ 116778, 10, -4 },
{ 102765, 10, -4 },
{ 74942, 10, -4 },
{ 11271, 10, -3 },
{ 118588, 10, -4 },
{ 115498, 10, -4 },
{ 123588, 10, -4 },
{ 131678, 10, -4 },
{ 123588, 10, -4 },
{ 132249, 10, -4 },
{ 866, 10, -3 },
{ 1732, 10, -3 },
{ 7935, 10, -3 },
{ 87693, 10, -4 },
{ 92262, 10, -4 },
{ 87111, 10, -4 },
{ 9383, 10, -3 },
{ 111854, 10, -4 },
{ 109305, 10, -4 },
{ 102468, 10, -4 },
{ 109178, 10, -4 },
{ 53275, 10, -4 },
{ 58609, 10, -4 },
{ 113422, 10, -4 },
{ 90721, 10, -4 },
{ 63457, 10, -4 },
{ 56104, 10, -4 },
{ 51328, 10, -4 },
{ 122944, 10, -4 },
{ 100243, 10, -4 },
{ 71298, 10, -4 },
{ 69926, 10, -4 },
{ 78586, 10, -4 },
{ 109602, 10, -4 },
{ 137575, 10, -4 },
{ 135349, 10, -4 },
{ 137618, 10, -4 },
{ 129149, 10, -4 },
{ 3135, 10, -3 }
},
y {
{ 74466, 10, -4 },
{ 46942, 10, -4 },
{ 60602, 10, -4 },
{ 43282, 10, -4 },
{ 10894, 10, -4 },
{ 2454, 10, -3 },
{ 57927, 10, -4 },
{ 24906, 10, -4 },
{ 104854, 10, -4 },
{ 51942, 10, -4 },
{ 66942, 10, -4 },
{ 32595, 10, -4 },
{ 42077, 10, -4 },
{ 26717, 10, -4 },
{ 32595, 10, -4 },
{ 42105, 10, -4 },
{ 42105, 10, -4 },
{ 17271, 10, -4 },
{ 26731, 10, -4 },
{ 17279, 10, -4 },
{ 3262, 10, -3 },
{ 47927, 10, -4 },
{ 20839, 10, -4 },
{ 50195, 10, -4 },
{ 45168, 10, -4 },
{ 4915, 10, -3 },
{ 59331, 10, -4 },
{ 54949, 10, -4 },
{ 5724, 10, -3 },
{ 67421, 10, -4 },
{ 5016, 10, -4 },
{ 66376, 10, -4 },
{ 74466, 10, -4 },
{ 83976, 10, -4 },
{ 89854, 10, -4 },
{ 83976, 10, -4 },
{ 99854, 10, -4 },
{ 104854, 10, -4 },
{ 51942, 10, -4 },
{ 56942, 10, -4 },
{ 24514, 10, -4 },
{ 50193, 10, -4 },
{ 4763, 10, -3 },
{ 15969, 10, -4 },
{ 11106, 10, -4 },
{ 24201, 10, -4 },
{ 32094, 10, -4 },
{ 11113, 10, -4 },
{ 15988, 10, -4 },
{ 44951, 10, -4 },
{ 39028, 10, -4 },
{ 43486, 10, -4 },
{ 59979, 10, -4 },
{ 56238, 10, -4 },
{ 61014, 10, -4 },
{ 5366, 10, -3 },
{ 56592, 10, -4 },
{ 73085, 10, -4 },
{ 10032, 10, -4 },
{ 1372, 10, -4 },
{ 0, 10, 0 },
{ 85892, 10, -4 },
{ 85892, 10, -4 },
{ 99485, 10, -4 },
{ 107954, 10, -4 },
{ 110224, 10, -4 },
{ 55042, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
14,
15,
16,
17,
24,
24,
26,
27,
29,
30,
33,
34,
35
},
aid2 {
33,
36,
23,
41,
42,
24,
26,
27,
29,
30,
32,
32,
34,
35,
36
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.06.29"
},
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 { 939, 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 12
},
{
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 6
},
{
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 '00000371E07B3980400000000000000000000000000162C589003000
00000000162C0001C000001F04000800000DACC5D816B209830006088C02A1D218008300802408
104888198804C80A203AA0D531852108648620B88987BFDFE39EC0000000000000008000000000
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
(3aS,4S,8aS,8bR)-4-[4-(4-acetyl-2-thienyl)phenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,
8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;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 "2021.05.07"
},
value sval "(3aS,4S,8aS,8bR)-4-[4-(4-acetyl-2-thiophenyl)phenyl]-2-eth
yl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-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 "2021.05.07"
},
value sval "methyl
(3aS,4S,8aS,8bR)-4-[4-(4-ace
tylthiophen-2-yl)phenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahyd
ropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid"
},
{
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
(3aS,4S,8aS,8bR)-4-[4-(4-acetylthiophen-2-yl)phenyl]-2-ethyl-1,3-dioxo-3a,4,6
,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroaceti
c acid"
},
{
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
(3aS,4S,8aS,8bR)-4-[4-(4-ethanoylthiophen-2-yl)phenyl]-2-ethyl-1,3-bis(oxidan
ylidene)-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-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 "2021.05.07"
},
value sval "(3aS,4S,8aS,8bR)-4-[4-(4-acetyl-2-thienyl)phenyl]-2-ethyl-
1,3-diketo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-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 "2021.05.07"
},
value sval "InChI=1S/C25H26N2O5S.C2HF3O2/c1-4-26-22(29)19-20(23(26)30)
25(24(31)32-3)10-5-11-27(25)21(19)16-8-6-15(7-9-16)18-12-17(13-33-18)14(2)28;3
-2(4,5)1(6)7/h6-9,12-13,19-21H,4-5,10-11H2,1-3H3;(H,6,7)/t19-,20-,21+,25-;/m0.
/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QHAVUNVTOHRVNJ-MNRJGUIWSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "580.14910686"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H27F3N2O7S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "580.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN1C(=O)C2C(C1=O)C3(CCCN3C2C4=CC=C(C=C4)C5=CC(=CS5)C(=O)C
)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 "2021.05.07"
},
value sval "CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@]3(CCCN3[C@@H]2C4=CC=C(C=C4
)C5=CC(=CS5)C(=O)C)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 "2021.05.07"
},
value fval { 15, 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 "580.14910686"
}
},
count {
heavy-atom 40,
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
}
}
}