PC-Compounds ::= {
{
id {
id cid 25265767
},
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,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
7,
8,
8,
9,
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,
20,
21,
21,
22,
22,
22,
23,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
31,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
39,
39,
39,
40,
40,
41,
41,
41,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
49,
49,
49,
51,
51,
51,
52,
52,
53,
53,
53,
54,
55,
56,
57,
57,
57,
58,
58,
59,
59,
60,
61,
61,
62,
62,
63,
64,
65
},
aid2 {
30,
31,
38,
42,
50,
54,
59,
60,
57,
125,
58,
126,
61,
129,
66,
25,
28,
31,
30,
34,
79,
32,
38,
80,
40,
54,
108,
49,
50,
113,
55,
62,
20,
60,
64,
56,
63,
65,
64,
65,
66,
130,
131,
24,
25,
26,
67,
27,
28,
68,
30,
69,
29,
70,
71,
29,
72,
73,
74,
75,
76,
77,
32,
33,
78,
35,
36,
37,
39,
42,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
40,
45,
91,
92,
41,
93,
43,
44,
94,
50,
46,
95,
96,
47,
97,
98,
53,
99,
100,
48,
101,
102,
48,
103,
104,
105,
106,
51,
52,
107,
52,
109,
110,
111,
112,
114,
115,
116,
55,
56,
117,
58,
59,
118,
60,
119,
61,
120,
121,
122,
123,
63,
124,
127,
128,
66
},
order {
double,
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,
double,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 23,
above 24,
top 25,
bottom 26,
below 67,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 23,
top 27,
bottom 28,
below 68,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 12,
top 23,
bottom 30,
below 69,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 14,
top 33,
bottom 31,
below 78,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 13,
top 39,
bottom 42,
below 81,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 15,
top 41,
bottom 38,
below 93,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 8,
top 58,
bottom 59,
below 118,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 9,
top 60,
bottom 57,
below 119,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 7,
top 57,
bottom 61,
below 120,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 7,
top 18,
bottom 58,
below 121,
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,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131
},
conformers {
{
x {
{ 42289, 10, -4 },
{ 50295, 10, -4 },
{ 60295, 10, -4 },
{ 12434, 10, -4 },
{ 35087, 10, -4 },
{ 95295, 10, -4 },
{ 160587, 10, -4 },
{ 141619, 10, -4 },
{ 134896, 10, -4 },
{ 17332, 10, -3 },
{ 17332, 10, -3 },
{ 35295, 10, -4 },
{ 25816, 10, -4 },
{ 60295, 10, -4 },
{ 80295, 10, -4 },
{ 18614, 10, -4 },
{ 90295, 10, -4 },
{ 152497, 10, -4 },
{ 110295, 10, -4 },
{ 160587, 10, -4 },
{ 147497, 10, -4 },
{ 159307, 10, -4 },
{ 19907, 10, -4 },
{ 19907, 10, -4 },
{ 29418, 10, -4 },
{ 10445, 10, -4 },
{ 10445, 10, -4 },
{ 29418, 10, -4 },
{ 4609, 10, -4 },
{ 32508, 10, -4 },
{ 45295, 10, -4 },
{ 50295, 10, -4 },
{ 45295, 10, -4 },
{ 28907, 10, -4 },
{ 40295, 10, -4 },
{ 53956, 10, -4 },
{ 36635, 10, -4 },
{ 65295, 10, -4 },
{ 38688, 10, -4 },
{ 75295, 10, -4 },
{ 80295, 10, -4 },
{ 22215, 10, -4 },
{ 75295, 10, -4 },
{ 90295, 10, -4 },
{ 41778, 10, -4 },
{ 80295, 10, -4 },
{ 95295, 10, -4 },
{ 90295, 10, -4 },
{ 21704, 10, -4 },
{ 25305, 10, -4 },
{ 29136, 10, -4 },
{ 19625, 10, -4 },
{ 5156, 10, -3 },
{ 90295, 10, -4 },
{ 95295, 10, -4 },
{ 105295, 10, -4 },
{ 147497, 10, -4 },
{ 144407, 10, -4 },
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{ 152497, 10, -4 },
{ 163375, 10, -4 },
{ 95295, 10, -4 },
{ 105295, 10, -4 },
{ 144407, 10, -4 },
{ 157497, 10, -4 },
{ 163375, 10, -4 },
{ 19896, 10, -4 },
{ 19896, 10, -4 },
{ 35541, 10, -4 },
{ 12955, 10, -4 },
{ 5071, 10, -4 },
{ 5071, 10, -4 },
{ 12955, 10, -4 },
{ 26896, 10, -4 },
{ 34787, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 53395, 10, -4 },
{ 19752, 10, -4 },
{ 63395, 10, -4 },
{ 33055, 10, -4 },
{ 34926, 10, -4 },
{ 37195, 10, -4 },
{ 45665, 10, -4 },
{ 50856, 10, -4 },
{ 59325, 10, -4 },
{ 57056, 10, -4 },
{ 39735, 10, -4 },
{ 31266, 10, -4 },
{ 33535, 10, -4 },
{ 38904, 10, -4 },
{ 44828, 10, -4 },
{ 81495, 10, -4 },
{ 74095, 10, -4 },
{ 70546, 10, -4 },
{ 70546, 10, -4 },
{ 96122, 10, -4 },
{ 89219, 10, -4 },
{ 41562, 10, -4 },
{ 35639, 10, -4 },
{ 74469, 10, -4 },
{ 81372, 10, -4 },
{ 100045, 10, -4 },
{ 100045, 10, -4 },
{ 89219, 10, -4 },
{ 96122, 10, -4 },
{ 15513, 10, -4 },
{ 77195, 10, -4 },
{ 34021, 10, -4 },
{ 32046, 10, -4 },
{ 20488, 10, -4 },
{ 13429, 10, -4 },
{ 1255, 10, -3 },
{ 52849, 10, -4 },
{ 57624, 10, -4 },
{ 50271, 10, -4 },
{ 108395, 10, -4 },
{ 141373, 10, -4 },
{ 143437, 10, -4 },
{ 163621, 10, -4 },
{ 146973, 10, -4 },
{ 157802, 10, -4 },
{ 165084, 10, -4 },
{ 92195, 10, -4 },
{ 144141, 10, -4 },
{ 130289, 10, -4 },
{ 108395, 10, -4 },
{ 13851, 10, -3 },
{ 176964, 10, -4 },
{ 162952, 10, -4 },
{ 153141, 10, -4 }
},
y {
{ 69087, 10, -4 },
{ 58067, 10, -4 },
{ 23426, 10, -4 },
{ 89302, 10, -4 },
{ 102971, 10, -4 },
{ 32087, 10, -4 },
{ 51904, 10, -4 },
{ 34303, 10, -4 },
{ 54994, 10, -4 },
{ 35348, 10, -4 },
{ 90215, 10, -4 },
{ 49407, 10, -4 },
{ 74439, 10, -4 },
{ 40747, 10, -4 },
{ 40747, 10, -4 },
{ 108323, 10, -4 },
{ 58067, 10, -4 },
{ 67782, 10, -4 },
{ 58067, 10, -4 },
{ 7366, 10, -3 },
{ 8317, 10, -3 },
{ 100396, 10, -4 },
{ 54407, 10, -4 },
{ 44407, 10, -4 },
{ 57497, 10, -4 },
{ 57454, 10, -4 },
{ 4136, 10, -3 },
{ 41317, 10, -4 },
{ 49407, 10, -4 },
{ 67008, 10, -4 },
{ 49407, 10, -4 },
{ 40747, 10, -4 },
{ 32087, 10, -4 },
{ 8395, 10, -3 },
{ 23426, 10, -4 },
{ 27087, 10, -4 },
{ 37087, 10, -4 },
{ 32087, 10, -4 },
{ 86029, 10, -4 },
{ 32087, 10, -4 },
{ 23426, 10, -4 },
{ 91381, 10, -4 },
{ 14766, 10, -4 },
{ 23426, 10, -4 },
{ 9554, 10, -3 },
{ 6106, 10, -4 },
{ 14766, 10, -4 },
{ 6106, 10, -4 },
{ 117834, 10, -4 },
{ 100892, 10, -4 },
{ 124525, 10, -4 },
{ 127615, 10, -4 },
{ 97619, 10, -4 },
{ 40747, 10, -4 },
{ 49407, 10, -4 },
{ 49407, 10, -4 },
{ 42393, 10, -4 },
{ 51904, 10, -4 },
{ 42393, 10, -4 },
{ 57782, 10, -4 },
{ 34303, 10, -4 },
{ 66728, 10, -4 },
{ 66728, 10, -4 },
{ 7366, 10, -3 },
{ 8317, 10, -3 },
{ 9126, 10, -3 },
{ 62907, 10, -4 },
{ 35907, 10, -4 },
{ 58467, 10, -4 },
{ 63124, 10, -4 },
{ 60547, 10, -4 },
{ 38268, 10, -4 },
{ 35691, 10, -4 },
{ 35653, 10, -4 },
{ 38217, 10, -4 },
{ 53554, 10, -4 },
{ 4526, 10, -3 },
{ 46116, 10, -4 },
{ 7315, 10, -3 },
{ 46116, 10, -4 },
{ 79342, 10, -4 },
{ 26526, 10, -4 },
{ 18057, 10, -4 },
{ 20326, 10, -4 },
{ 21717, 10, -4 },
{ 23987, 10, -4 },
{ 32456, 10, -4 },
{ 42456, 10, -4 },
{ 40187, 10, -4 },
{ 31717, 10, -4 },
{ 79833, 10, -4 },
{ 85166, 10, -4 },
{ 32087, 10, -4 },
{ 23426, 10, -4 },
{ 18751, 10, -4 },
{ 10781, 10, -4 },
{ 25547, 10, -4 },
{ 29532, 10, -4 },
{ 101736, 10, -4 },
{ 96402, 10, -4 },
{ 3985, 10, -4 },
{ 0, 10, 0 },
{ 10781, 10, -4 },
{ 18751, 10, -4 },
{ 0, 10, 0 },
{ 3985, 10, -4 },
{ 118158, 10, -4 },
{ 46116, 10, -4 },
{ 120708, 10, -4 },
{ 129999, 10, -4 },
{ 133755, 10, -4 },
{ 127399, 10, -4 },
{ 107034, 10, -4 },
{ 91554, 10, -4 },
{ 98908, 10, -4 },
{ 103683, 10, -4 },
{ 44038, 10, -4 },
{ 43363, 10, -4 },
{ 58027, 10, -4 },
{ 43363, 10, -4 },
{ 60597, 10, -4 },
{ 31585, 10, -4 },
{ 28343, 10, -4 },
{ 72097, 10, -4 },
{ 28639, 10, -4 },
{ 50845, 10, -4 },
{ 72097, 10, -4 },
{ 71744, 10, -4 },
{ 30332, 10, -4 },
{ 105412, 10, -4 },
{ 101044, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
aromatic
},
aid1 {
17,
17,
18,
18,
19,
19,
20,
21,
21,
23,
24,
25,
32,
34,
40,
55,
57,
58,
59,
60,
62
},
aid2 {
55,
62,
20,
64,
56,
63,
65,
64,
65,
67,
68,
30,
14,
13,
15,
56,
8,
9,
61,
18,
63
}
}
}
}
}
},
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 { 155, 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 15
},
{
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 17
},
{
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 '00000371F07FFC000000000000000000000018000001E2C488003C40
0000000016000001E000001E00180800000F3CE197062F9017C81600AA019777740090802F1792
A01D5081B8744083585A40C8201E40880F1E02D300C1F8B9828F80000000000000000000000000
000000000008000000'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 "(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-c
arbonylamino)acetyl]amino]-3,3-dimethyl-butanoyl]-N-[(1S)-1-[2-(cyclopropylami
no)-2-oxo-acetyl]butyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carb
oxamide;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)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 "(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-1-oxo-2-[[oxo(2
-pyrazinyl)methyl]amino]ethyl]amino]-3,3-dimethyl-1-oxobutyl]-N-[(3S)-1-(cyclo
propylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrr
ole-3-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 "(3S,3aS,6aR)-2-[(2S<
/I>)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,
3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-
3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-c
arboxamide;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydro
xymethyl)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 "(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-c
arbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-
1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxa
mide;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazo
le-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 "(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazin-2-yl
carbonylamino)ethanoyl]amino]-3,3-dimethyl-butanoyl]-N-[(3S)-1-(cyclopropylami
no)-1,2-bis(oxidanylidene)hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]
pyrrole-3-carboxamide;1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxol
an-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 "(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazinoylam
ino)acetyl]amino]-3,3-dimethyl-butanoyl]-N-[(1S)-1-[2-(cyclopropylamino)-2-ket
o-acetyl]butyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-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/C36H53N7O6.C8H12N4O5/c1-5-10-25(29(44)34(48)39-23
-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(
21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26;9-6(16)7-10-2-12(11-7)8-5(15)4
(14)3(1-13)17-8/h17-19,21-25,27-28,30H,5-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41
,45)(H,42,46);2-5,8,13-15H,1H2,(H2,9,16)/t22-,24-,25-,27-,28-,30+;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 "QPBMDCMPQSOJOX-QYXZFZDUSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "923.48650193"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C44H65N11O11"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "924.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC(C(=O)C(=O)NC1CC1)NC(=O)C2C3CCCC3CN2C(=O)C(C(C)(C)C)NC
(=O)C(C4CCCCC4)NC(=O)C5=NC=CN=C5.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 "CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2[C@H]3CCC[C@H]3CN2
C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C4CCCCC4)NC(=O)C5=NC=CN=C5.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 { 323, 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 "923.48650193"
}
},
count {
heavy-atom 66,
atom-chiral 10,
atom-chiral-def 10,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}