PC-Compounds ::= {
{
id {
id cid 44247191
},
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 {
cl,
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,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
7,
8,
9,
10,
10,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
22,
22,
22,
23,
23,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
30,
30,
30,
31,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
38,
38,
39,
39,
40,
40,
41,
41,
43
},
aid2 {
42,
43,
43,
43,
20,
21,
24,
30,
24,
29,
44,
76,
44,
18,
19,
48,
20,
21,
25,
23,
27,
29,
29,
36,
68,
17,
18,
20,
45,
19,
21,
46,
22,
24,
23,
47,
26,
49,
50,
51,
52,
28,
53,
54,
55,
56,
57,
31,
58,
59,
32,
33,
60,
61,
62,
63,
64,
65,
34,
66,
35,
67,
37,
69,
37,
70,
38,
39,
71,
40,
72,
41,
73,
42,
74,
42,
75,
44
},
order {
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,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 17,
top 18,
bottom 20,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 16,
top 21,
bottom 19,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 12,
top 16,
bottom 22,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 12,
top 17,
bottom 23,
below 47,
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 {
{ 9666, 10, -4 },
{ 38714, 10, -4 },
{ 42374, 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 },
{ 28207, 10, -4 },
{ 87578, 10, -4 },
{ 31808, 10, -4 },
{ 32635, 10, -4 },
{ 18425, 10, -4 },
{ 97578, 10, -4 },
{ 82578, 10, -4 },
{ 102578, 10, -4 },
{ 87578, 10, -4 },
{ 18936, 10, -4 },
{ 97578, 10, -4 },
{ 25628, 10, -4 },
{ 9155, 10, -4 },
{ 22537, 10, -4 },
{ 6065, 10, -4 },
{ 12756, 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 },
{ 33465, 10, -4 },
{ 25884, 10, -4 },
{ 36279, 10, -4 },
{ 27619, 10, -4 },
{ 2899, 10, -3 },
{ 17136, 10, -4 },
{ 12361, 10, -4 },
{ 19714, 10, -4 },
{ 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 {
{ 0, 10, 0 },
{ 127769, 10, -4 },
{ 141429, 10, -4 },
{ 124108, 10, -4 },
{ 86864, 10, -4 },
{ 51759, 10, -4 },
{ 93225, 10, -4 },
{ 79212, 10, -4 },
{ 3269, 10, -3 },
{ 132769, 10, -4 },
{ 147769, 10, -4 },
{ 69312, 10, -4 },
{ 69312, 10, -4 },
{ 49632, 10, -4 },
{ 38042, 10, -4 },
{ 74312, 10, -4 },
{ 64312, 10, -4 },
{ 77402, 10, -4 },
{ 61222, 10, -4 },
{ 77359, 10, -4 },
{ 61264, 10, -4 },
{ 86912, 10, -4 },
{ 51711, 10, -4 },
{ 8328, 10, -3 },
{ 69312, 10, -4 },
{ 88992, 10, -4 },
{ 57063, 10, -4 },
{ 60652, 10, -4 },
{ 40121, 10, -4 },
{ 99103, 10, -4 },
{ 54984, 10, -4 },
{ 60652, 10, -4 },
{ 51991, 10, -4 },
{ 51991, 10, -4 },
{ 43331, 10, -4 },
{ 28532, 10, -4 },
{ 43331, 10, -4 },
{ 211, 10, -2 },
{ 26453, 10, -4 },
{ 1159, 10, -3 },
{ 16942, 10, -4 },
{ 9511, 10, -4 },
{ 132769, 10, -4 },
{ 137769, 10, -4 },
{ 82812, 10, -4 },
{ 55812, 10, -4 },
{ 60252, 10, -4 },
{ 69312, 10, -4 },
{ 93109, 10, -4 },
{ 87775, 10, -4 },
{ 45515, 10, -4 },
{ 50848, 10, -4 },
{ 71432, 10, -4 },
{ 75418, 10, -4 },
{ 82927, 10, -4 },
{ 90281, 10, -4 },
{ 95056, 10, -4 },
{ 60349, 10, -4 },
{ 62812, 10, -4 },
{ 104119, 10, -4 },
{ 102747, 10, -4 },
{ 94087, 10, -4 },
{ 61049, 10, -4 },
{ 53695, 10, -4 },
{ 4892, 10, -3 },
{ 66021, 10, -4 },
{ 51991, 10, -4 },
{ 4265, 10, -3 },
{ 51991, 10, -4 },
{ 37962, 10, -4 },
{ 37962, 10, -4 },
{ 22389, 10, -4 },
{ 3106, 10, -3 },
{ 6982, 10, -4 },
{ 15653, 10, -4 },
{ 135869, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
16,
17,
18,
19,
28,
28,
32,
33,
34,
35,
36,
36,
38,
39,
40,
41
},
aid2 {
45,
46,
22,
23,
32,
33,
34,
35,
37,
37,
38,
39,
40,
41,
42,
42
}
}
}
}
}
},
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 { 956, 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 11
},
{
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 3
},
{
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 9
},
{
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 '00000371F07BB980040000000000000000000000000162C000003060
00000000160000014000001F02100800000DAAC1983633C883C00600880225D258008200002107
000888818866888A603AC1D3B19520086C9622D8C827BFDF031E80004000000000000000800000
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
(1S,3R,3aS,6aR)-5-benzyl-1-[[(4-chlorophenyl)carbamoyl-ethyl-amino]methyl]-3-
ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-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 "(1S,3R,3aS,6aR)-1-[[[(4-chloroanilino)-oxomethyl]-ethylami
no]methyl]-3-ethyl-4,6-dioxo-5-(phenylmethyl)-1,2,3a,6a-tetrahydropyrrolo[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 "2021.05.07"
},
value sval "methyl
(1S,3R,3aS,6aR)-5-benzyl-1-[[(4-chl
orophenyl)carbamoyl-ethylamino]methyl]-3-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[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 "2021.05.07"
},
value sval "methyl
(1S,3R,3aS,6aR)-5-benzyl-1-[[(4-chlorophenyl)carbamoyl-ethylamino]methyl]-3-e
thyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-t
rifluoroacetic 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
(1S,3R,3aS,6aR)-1-[[(4-chlorophenyl)carbamoyl-ethyl-amino]methyl]-3-ethyl-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 "2021.05.07"
},
value sval "(1S,3R,3aS,6aR)-5-benzyl-1-[[(4-chlorophenyl)carbamoyl-eth
yl-amino]methyl]-3-ethyl-4,6-diketo-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 "2021.05.07"
},
value sval "InChI=1S/C27H31ClN4O5.C2HF3O2/c1-4-27(25(35)37-3)22-21(23(
33)32(24(22)34)15-17-9-7-6-8-10-17)20(30-27)16-31(5-2)26(36)29-19-13-11-18(28)
12-14-19;3-2(4,5)1(6)7/h6-14,20-22,30H,4-5,15-16H2,1-3H3,(H,29,36);(H,6,7)/t20
-,21+,22-,27-;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZLNOXZLMGVIWHO-IPOURZCASA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "640.1911616"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H32ClF3N4O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "641.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1(C2C(C(N1)CN(CC)C(=O)NC3=CC=C(C=C3)Cl)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 "2021.05.07"
},
value sval "CC[C@@]1([C@@H]2[C@H]([C@H](N1)CN(CC)C(=O)NC3=CC=C(C=C3)Cl
)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 "2021.05.07"
},
value fval { 145, 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 "640.1911616"
}
},
count {
heavy-atom 44,
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
}
}
}