PC-Compounds ::= {
{
id {
id cid 11963975
},
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,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
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,
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,
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,
6,
7,
7,
8,
8,
9,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
18,
18,
19,
19,
19,
20,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
39,
39,
39,
40,
40,
40,
41,
41,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
49,
49,
50,
51,
51,
52,
53
},
aid2 {
27,
28,
37,
38,
42,
49,
50,
47,
106,
48,
107,
51,
109,
54,
23,
24,
28,
27,
31,
67,
29,
38,
69,
38,
43,
88,
42,
89,
90,
17,
50,
52,
53,
52,
53,
54,
110,
111,
21,
22,
23,
55,
22,
25,
26,
24,
56,
27,
57,
58,
59,
60,
61,
62,
63,
64,
65,
29,
30,
66,
33,
34,
35,
32,
37,
68,
36,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
39,
40,
81,
42,
41,
82,
83,
41,
84,
85,
86,
87,
44,
45,
46,
91,
92,
93,
94,
95,
96,
97,
98,
99,
48,
49,
100,
50,
101,
51,
102,
103,
104,
105,
108,
54
},
order {
double,
double,
double,
double,
double,
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,
double,
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,
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,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 20,
above 21,
top 22,
bottom 23,
below 55,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 20,
top 21,
bottom 24,
below 56,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 11,
top 20,
bottom 27,
below 57,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 13,
top 30,
bottom 28,
below 66,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 12,
top 32,
bottom 37,
below 68,
parity any,
type tetrahedral
},
tetrahedral {
center 47,
above 7,
top 48,
bottom 49,
below 100,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 8,
top 50,
bottom 47,
below 101,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 6,
top 47,
bottom 51,
below 102,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 6,
top 16,
bottom 48,
below 103,
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,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111
},
conformers {
{
x {
{ 52036, 10, -4 },
{ 4403, 10, -3 },
{ 6902, 10, -3 },
{ 3403, 10, -3 },
{ 84981, 10, -4 },
{ 54284, 10, -4 },
{ 35316, 10, -4 },
{ 28593, 10, -4 },
{ 67017, 10, -4 },
{ 67017, 10, -4 },
{ 5903, 10, -3 },
{ 68509, 10, -4 },
{ 3403, 10, -3 },
{ 1903, 10, -3 },
{ 88582, 10, -4 },
{ 46194, 10, -4 },
{ 54284, 10, -4 },
{ 41194, 10, -4 },
{ 53004, 10, -4 },
{ 74418, 10, -4 },
{ 83083, 10, -4 },
{ 74418, 10, -4 },
{ 64908, 10, -4 },
{ 64908, 10, -4 },
{ 88083, 10, -4 },
{ 88083, 10, -4 },
{ 61817, 10, -4 },
{ 4903, 10, -3 },
{ 4403, 10, -3 },
{ 4903, 10, -3 },
{ 65418, 10, -4 },
{ 55637, 10, -4 },
{ 5403, 10, -3 },
{ 40369, 10, -4 },
{ 5769, 10, -3 },
{ 52547, 10, -4 },
{ 7211, 10, -3 },
{ 2903, 10, -3 },
{ 57087, 10, -4 },
{ 43637, 10, -4 },
{ 48177, 10, -4 },
{ 81891, 10, -4 },
{ 1403, 10, -3 },
{ 903, 10, -3 },
{ 5369, 10, -4 },
{ 2269, 10, -3 },
{ 41194, 10, -4 },
{ 38104, 10, -4 },
{ 51194, 10, -4 },
{ 46194, 10, -4 },
{ 57072, 10, -4 },
{ 38104, 10, -4 },
{ 51194, 10, -4 },
{ 57072, 10, -4 },
{ 77874, 10, -4 },
{ 77874, 10, -4 },
{ 58784, 10, -4 },
{ 59538, 10, -4 },
{ 67429, 10, -4 },
{ 82714, 10, -4 },
{ 91183, 10, -4 },
{ 93453, 10, -4 },
{ 93453, 10, -4 },
{ 91183, 10, -4 },
{ 82714, 10, -4 },
{ 4093, 10, -3 },
{ 74573, 10, -4 },
{ 6127, 10, -3 },
{ 3093, 10, -3 },
{ 49497, 10, -4 },
{ 55421, 10, -4 },
{ 4866, 10, -3 },
{ 5713, 10, -3 },
{ 59399, 10, -4 },
{ 37269, 10, -4 },
{ 35, 10, -1 },
{ 43469, 10, -4 },
{ 6079, 10, -3 },
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{ 5459, 10, -3 },
{ 47832, 10, -4 },
{ 62611, 10, -4 },
{ 59901, 10, -4 },
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{ 40822, 10, -4 },
{ 50991, 10, -4 },
{ 42652, 10, -4 },
{ 1593, 10, -3 },
{ 94647, 10, -4 },
{ 86667, 10, -4 },
{ 366, 10, -3 },
{ 593, 10, -3 },
{ 14399, 10, -4 },
{ 8469, 10, -4 },
{ 0, 10, 0 },
{ 2269, 10, -4 },
{ 1959, 10, -3 },
{ 28059, 10, -4 },
{ 2579, 10, -3 },
{ 3507, 10, -3 },
{ 37134, 10, -4 },
{ 57318, 10, -4 },
{ 4067, 10, -3 },
{ 51499, 10, -4 },
{ 58781, 10, -4 },
{ 37838, 10, -4 },
{ 23986, 10, -4 },
{ 32207, 10, -4 },
{ 70661, 10, -4 },
{ 56649, 10, -4 },
{ 46838, 10, -4 }
},
y {
{ 156759, 10, -4 },
{ 145739, 10, -4 },
{ 188564, 10, -4 },
{ 111098, 10, -4 },
{ 167464, 10, -4 },
{ 23561, 10, -4 },
{ 596, 10, -3 },
{ 26651, 10, -4 },
{ 7005, 10, -4 },
{ 61872, 10, -4 },
{ 137079, 10, -4 },
{ 162111, 10, -4 },
{ 128419, 10, -4 },
{ 119759, 10, -4 },
{ 184406, 10, -4 },
{ 39438, 10, -4 },
{ 45316, 10, -4 },
{ 54827, 10, -4 },
{ 72052, 10, -4 },
{ 142079, 10, -4 },
{ 137079, 10, -4 },
{ 132079, 10, -4 },
{ 145169, 10, -4 },
{ 128989, 10, -4 },
{ 128419, 10, -4 },
{ 145739, 10, -4 },
{ 15468, 10, -3 },
{ 137079, 10, -4 },
{ 128419, 10, -4 },
{ 119759, 10, -4 },
{ 171622, 10, -4 },
{ 173701, 10, -4 },
{ 111098, 10, -4 },
{ 114759, 10, -4 },
{ 124759, 10, -4 },
{ 183211, 10, -4 },
{ 179053, 10, -4 },
{ 119759, 10, -4 },
{ 192122, 10, -4 },
{ 187751, 10, -4 },
{ 196661, 10, -4 },
{ 176974, 10, -4 },
{ 111098, 10, -4 },
{ 102438, 10, -4 },
{ 116098, 10, -4 },
{ 106098, 10, -4 },
{ 1405, 10, -3 },
{ 23561, 10, -4 },
{ 1405, 10, -3 },
{ 29438, 10, -4 },
{ 596, 10, -3 },
{ 45316, 10, -4 },
{ 54827, 10, -4 },
{ 62917, 10, -4 },
{ 149845, 10, -4 },
{ 124313, 10, -4 },
{ 146139, 10, -4 },
{ 125889, 10, -4 },
{ 123325, 10, -4 },
{ 125319, 10, -4 },
{ 123049, 10, -4 },
{ 131519, 10, -4 },
{ 142639, 10, -4 },
{ 151109, 10, -4 },
{ 148839, 10, -4 },
{ 133788, 10, -4 },
{ 160822, 10, -4 },
{ 167014, 10, -4 },
{ 133788, 10, -4 },
{ 172838, 10, -4 },
{ 167505, 10, -4 },
{ 107998, 10, -4 },
{ 105729, 10, -4 },
{ 114198, 10, -4 },
{ 120128, 10, -4 },
{ 111659, 10, -4 },
{ 109389, 10, -4 },
{ 119389, 10, -4 },
{ 127859, 10, -4 },
{ 130128, 10, -4 },
{ 179185, 10, -4 },
{ 189307, 10, -4 },
{ 197646, 10, -4 },
{ 190566, 10, -4 },
{ 182227, 10, -4 },
{ 202186, 10, -4 },
{ 199476, 10, -4 },
{ 125128, 10, -4 },
{ 183117, 10, -4 },
{ 190302, 10, -4 },
{ 105538, 10, -4 },
{ 97069, 10, -4 },
{ 99338, 10, -4 },
{ 121468, 10, -4 },
{ 119198, 10, -4 },
{ 110729, 10, -4 },
{ 100729, 10, -4 },
{ 102998, 10, -4 },
{ 111468, 10, -4 },
{ 1502, 10, -3 },
{ 29684, 10, -4 },
{ 1502, 10, -3 },
{ 32253, 10, -4 },
{ 3242, 10, -4 },
{ 0, 10, 0 },
{ 296, 10, -4 },
{ 22502, 10, -4 },
{ 434, 10, -2 },
{ 1989, 10, -4 },
{ 77068, 10, -4 },
{ 727, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wavy,
wedge-up,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
16,
16,
17,
18,
18,
20,
22,
23,
29,
31,
47,
48,
49,
50
},
aid2 {
17,
52,
53,
52,
53,
55,
56,
27,
13,
32,
7,
8,
51,
16
}
}
}
}
}
},
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 { 126, 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 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 8
},
{
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 13
},
{
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 '00000371F07FFC00000000000000000000001800600162C480002C00
00000000000000018000001E00180800000FBCE18306071007C816002A008331340010800B1280
A015408188000083581A00C8201E40000F1E02930001F8B9828F80000000000000000000000000
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 "(1R,2S,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxo-propy
l]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-3-
azabicyclo[3.1.0]hexane-2-carboxamide;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydrox
ymethyl)tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxamide"
},
{
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 "(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-
[(2S)-2-[[(tert-butylamino)-oxomethyl]amino]-3,3-dimethyl-1-oxobutyl]-6,6-dime
thyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-
(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide"
},
{
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 "(1R,2S,5S)-N-(4-amino-1-cyclob
utyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3
,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;1-[(
2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan
-2-yl]-1,2,4-triazole-3-carboxamide"
},
{
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 "(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-
[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabic
yclo[3.1.0]hexane-2-carboxamide;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethy
l)oxolan-2-yl]-1,2,4-triazole-3-carboxamide"
},
{
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 "(1R,2S,5S)-N-[4-azanyl-1-cyclobutyl-3,4-bis(oxidanylidene)
butan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-di
methyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;1-[(2R,3R,4S,5R)-5-(hydroxymeth
yl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide"
},
{
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 "(1R,2S,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-diketo-prop
yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-3
-azabicyclo[3.1.0]hexane-2-carboxamide;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyl
ol-tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C27H45N5O5.C8H12N4O5/c1-25(2,3)20(30-24(37)31-26(
4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-
11-14;9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h14-18,20H,9-13H2,1-8H3,(H
2,28,34)(H,29,35)(H2,30,31,37);2-5,8,13-15H,1H2,(H2,9,16)/t15-,16?,17-,18-,20+
;3-,4-,5-,8-/m01/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SSKJIXBSBNPQGC-SMWNZGELSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "763.42283905"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C35H57N9O10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "763.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)NC(CC3
CCC3)C(=O)C(=O)N)C.C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)NC(C
)(C)C)C(=O)NC(CC3CCC3)C(=O)C(=O)N)C.C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)
O)O)C(=O)N"
},
{
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 { 294, 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 "763.42283905"
}
},
count {
heavy-atom 54,
atom-chiral 9,
atom-chiral-def 8,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}