PC-Compounds ::= {
{
id {
id cid 44246997
},
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,
82,
83,
84,
85,
86
},
element {
s,
f,
f,
f,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
1,
1,
2,
3,
4,
5,
6,
7,
7,
8,
11,
11,
12,
12,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
23,
23,
23,
24,
24,
26,
26,
26,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
32,
33,
33,
34,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44,
45,
45,
46,
46,
48,
48,
48,
49
},
aid2 {
9,
10,
16,
33,
49,
49,
49,
21,
22,
25,
34,
25,
47,
48,
50,
86,
50,
19,
20,
54,
21,
22,
26,
24,
28,
18,
19,
21,
51,
20,
22,
52,
23,
25,
24,
53,
27,
55,
56,
57,
58,
29,
59,
60,
30,
31,
32,
61,
62,
37,
38,
35,
63,
36,
64,
65,
66,
67,
40,
41,
68,
69,
70,
39,
71,
39,
72,
42,
73,
43,
74,
75,
45,
76,
46,
77,
44,
78,
44,
79,
80,
47,
81,
47,
82,
83,
84,
85,
50
},
order {
double,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
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,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 18,
top 19,
bottom 21,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 17,
top 22,
bottom 20,
below 52,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 14,
top 17,
bottom 23,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 14,
top 18,
bottom 24,
below 53,
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,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86
},
conformers {
{
x {
{ 79548, 10, -4 },
{ 0, 10, 0 },
{ 366, 10, -3 },
{ 1366, 10, -3 },
{ 117589, 10, -4 },
{ 117589, 10, -4 },
{ 78284, 10, -4 },
{ 83352, 10, -4 },
{ 70037, 10, -4 },
{ 89058, 10, -4 },
{ 67187, 10, -4 },
{ 25981, 10, -4 },
{ 1732, 10, -3 },
{ 89632, 10, -4 },
{ 120319, 10, -4 },
{ 82638, 10, -4 },
{ 10502, 10, -3 },
{ 10502, 10, -3 },
{ 9551, 10, -3 },
{ 9551, 10, -3 },
{ 114482, 10, -4 },
{ 114482, 10, -4 },
{ 986, 10, -2 },
{ 92419, 10, -4 },
{ 87419, 10, -4 },
{ 130319, 10, -4 },
{ 96521, 10, -4 },
{ 75947, 10, -4 },
{ 135319, 10, -4 },
{ 8701, 10, -3 },
{ 103952, 10, -4 },
{ 66165, 10, -4 },
{ 76458, 10, -4 },
{ 70194, 10, -4 },
{ 84931, 10, -4 },
{ 101873, 10, -4 },
{ 145319, 10, -4 },
{ 130319, 10, -4 },
{ 92362, 10, -4 },
{ 83149, 10, -4 },
{ 66676, 10, -4 },
{ 150319, 10, -4 },
{ 135319, 10, -4 },
{ 145319, 10, -4 },
{ 80059, 10, -4 },
{ 63586, 10, -4 },
{ 70277, 10, -4 },
{ 57406, 10, -4 },
{ 866, 10, -3 },
{ 1732, 10, -3 },
{ 105031, 10, -4 },
{ 105031, 10, -4 },
{ 89386, 10, -4 },
{ 83432, 10, -4 },
{ 103486, 10, -4 },
{ 92408, 10, -4 },
{ 92636, 10, -4 },
{ 98559, 10, -4 },
{ 136145, 10, -4 },
{ 129242, 10, -4 },
{ 81205, 10, -4 },
{ 73624, 10, -4 },
{ 82403, 10, -4 },
{ 109849, 10, -4 },
{ 64876, 10, -4 },
{ 60101, 10, -4 },
{ 67454, 10, -4 },
{ 73838, 10, -4 },
{ 65178, 10, -4 },
{ 6655, 10, -3 },
{ 79034, 10, -4 },
{ 106481, 10, -4 },
{ 148419, 10, -4 },
{ 124119, 10, -4 },
{ 91073, 10, -4 },
{ 89214, 10, -4 },
{ 62528, 10, -4 },
{ 156519, 10, -4 },
{ 132219, 10, -4 },
{ 148419, 10, -4 },
{ 84207, 10, -4 },
{ 57522, 10, -4 },
{ 56117, 10, -4 },
{ 51341, 10, -4 },
{ 58695, 10, -4 },
{ 3135, 10, -3 }
},
y {
{ 46186, 10, -4 },
{ 56023, 10, -4 },
{ 69683, 10, -4 },
{ 52363, 10, -4 },
{ 92929, 10, -4 },
{ 57824, 10, -4 },
{ 85277, 10, -4 },
{ 9848, 10, -3 },
{ 49276, 10, -4 },
{ 43096, 10, -4 },
{ 8144, 10, -4 },
{ 61023, 10, -4 },
{ 76023, 10, -4 },
{ 75376, 10, -4 },
{ 75376, 10, -4 },
{ 55696, 10, -4 },
{ 80376, 10, -4 },
{ 70376, 10, -4 },
{ 83466, 10, -4 },
{ 67286, 10, -4 },
{ 83424, 10, -4 },
{ 67329, 10, -4 },
{ 92977, 10, -4 },
{ 57776, 10, -4 },
{ 89344, 10, -4 },
{ 75376, 10, -4 },
{ 102759, 10, -4 },
{ 63128, 10, -4 },
{ 66716, 10, -4 },
{ 105849, 10, -4 },
{ 10945, 10, -3 },
{ 61049, 10, -4 },
{ 36675, 10, -4 },
{ 91155, 10, -4 },
{ 11563, 10, -3 },
{ 119231, 10, -4 },
{ 66716, 10, -4 },
{ 58056, 10, -4 },
{ 122321, 10, -4 },
{ 29244, 10, -4 },
{ 34596, 10, -4 },
{ 58056, 10, -4 },
{ 49396, 10, -4 },
{ 49396, 10, -4 },
{ 19733, 10, -4 },
{ 25086, 10, -4 },
{ 17654, 10, -4 },
{ 6065, 10, -4 },
{ 61023, 10, -4 },
{ 66023, 10, -4 },
{ 88876, 10, -4 },
{ 61876, 10, -4 },
{ 66316, 10, -4 },
{ 75376, 10, -4 },
{ 8916, 10, -3 },
{ 93302, 10, -4 },
{ 51579, 10, -4 },
{ 56913, 10, -4 },
{ 77497, 10, -4 },
{ 81482, 10, -4 },
{ 66413, 10, -4 },
{ 68876, 10, -4 },
{ 1017, 10, -2 },
{ 107534, 10, -4 },
{ 67113, 10, -4 },
{ 5976, 10, -3 },
{ 54984, 10, -4 },
{ 96171, 10, -4 },
{ 94799, 10, -4 },
{ 86139, 10, -4 },
{ 117546, 10, -4 },
{ 12338, 10, -3 },
{ 72085, 10, -4 },
{ 58056, 10, -4 },
{ 128386, 10, -4 },
{ 30533, 10, -4 },
{ 39204, 10, -4 },
{ 58056, 10, -4 },
{ 44026, 10, -4 },
{ 44026, 10, -4 },
{ 15126, 10, -4 },
{ 23797, 10, -4 },
{ 12129, 10, -4 },
{ 4775, 10, -4 },
{ 0, 10, 0 },
{ 64123, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
17,
18,
19,
20,
27,
27,
29,
29,
30,
31,
33,
33,
35,
36,
37,
38,
40,
41,
42,
43,
45,
46
},
aid2 {
51,
52,
23,
24,
30,
31,
37,
38,
35,
36,
40,
41,
39,
39,
42,
43,
45,
46,
44,
44,
47,
47
}
}
}
}
}
},
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 { 119, 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 2
},
{
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 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 "2021.10.14"
},
value binary '00000371F07F3D80400000000000000000000000000162C000003060
C0000000160000015000001F04104800000DACC1D816320F83C00602880221D21870C208102020
000888998E0C880E663A84F13B95302864D63198A807BFDFE39E80800000000000000100000000
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)-3,5-dibenzyl-1-[[ethyl-(4-methoxyphenyl)sulfonyl-amino]methyl
]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trif
luoroacetic 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)-1-[[ethyl-(4-methoxyphenyl)sulfonylamino]m
ethyl]-4,6-dioxo-3,5-bis(phenylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrro
le-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)-3,5-dibenzyl-1-[[et
hyl-(4-methoxyphenyl)sulfonylamino]methyl]-4,6-dioxo-1,2,3a,6a-t
etrahydropyrrolo[3,4-c]pyrrole-3-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 "2021.10.14"
},
value sval "methyl
(1S,3R,3aS,6aR)-3,5-dibenzyl-1-[[ethyl-(4-methoxyphenyl)sulfonylamino]methyl]
-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifl
uoroacetic 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)-1-[[ethyl-(4-methoxyphenyl)sulfonyl-amino]methyl]-4,6-bis(oxi
danylidene)-3,5-bis(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)-3,5-dibenzyl-1-[[ethyl-(4-methoxyphenyl)su
lfonyl-amino]methyl]-4,6-diketo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-ca
rboxylic 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/C32H35N3O7S.C2HF3O2/c1-4-34(43(39,40)25-17-15-24(
41-2)16-18-25)21-26-27-28(30(37)35(29(27)36)20-23-13-9-6-10-14-23)32(33-26,31(
38)42-3)19-22-11-7-5-8-12-22;3-2(4,5)1(6)7/h5-18,26-28,33H,4,19-21H2,1-3H3;(H,
6,7)/t26-,27+,28-,32-;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "XEAYIYHNWOPOCB-DFIRYKNVSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "719.21243539"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C34H36F3N3O9S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "719.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCN(CC1C2C(C(=O)N(C2=O)CC3=CC=CC=C3)C(N1)(CC4=CC=CC=C4)C(=
O)OC)S(=O)(=O)C5=CC=C(C=C5)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 "CCN(C[C@@H]1[C@H]2[C@H](C(=O)N(C2=O)CC3=CC=CC=C3)[C@](N1)(
CC4=CC=CC=C4)C(=O)OC)S(=O)(=O)C5=CC=C(C=C5)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 { 168, 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 "719.21243539"
}
},
count {
heavy-atom 50,
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
}
}
}