PC-Compounds ::= {
{
id {
id cid 71458848
},
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
},
element {
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,
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,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
23,
23,
23,
25,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
31,
31,
32,
32,
32,
33,
33,
33,
34,
35,
36,
36,
36,
37,
37,
37,
40,
40,
40,
41,
41,
41,
42,
42,
43,
43,
44,
44,
44,
46,
46,
46,
47,
47,
48,
48,
49,
49,
50,
50,
50,
51,
52,
52,
53,
53,
54,
54,
55,
55,
56,
56,
57,
57,
58,
58,
59,
60,
60,
61,
61,
62
},
aid2 {
22,
24,
30,
38,
39,
45,
16,
24,
70,
21,
22,
75,
19,
30,
77,
27,
39,
87,
34,
35,
95,
33,
45,
99,
38,
110,
111,
41,
114,
115,
54,
126,
127,
17,
22,
63,
18,
64,
65,
28,
29,
66,
20,
24,
67,
26,
68,
69,
23,
38,
71,
25,
72,
73,
36,
37,
74,
31,
34,
30,
32,
76,
78,
79,
80,
81,
82,
83,
35,
43,
42,
84,
85,
39,
40,
86,
88,
47,
89,
90,
91,
92,
93,
94,
48,
96,
97,
44,
45,
98,
52,
53,
49,
102,
46,
100,
101,
50,
103,
104,
51,
105,
55,
56,
51,
108,
54,
106,
107,
109,
57,
112,
58,
113,
116,
117,
60,
118,
61,
119,
59,
120,
59,
121,
122,
62,
123,
62,
124,
125
},
order {
double,
double,
double,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 7,
top 17,
bottom 22,
below 63,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 9,
top 24,
bottom 20,
below 67,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 8,
top 23,
bottom 38,
below 71,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 10,
top 32,
bottom 30,
below 76,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 12,
top 39,
bottom 40,
below 86,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 14,
top 44,
bottom 45,
below 98,
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
},
conformers {
{
x {
{ 108996, 10, -4 },
{ 72962, 10, -4 },
{ 56034, 10, -4 },
{ 128101, 10, -4 },
{ 49355, 10, -4 },
{ 32426, 10, -4 },
{ 85854, 10, -4 },
{ 105424, 10, -4 },
{ 72497, 10, -4 },
{ 62247, 10, -4 },
{ 56499, 10, -4 },
{ 4889, 10, -3 },
{ 111637, 10, -4 },
{ 3864, 10, -3 },
{ 80887, 10, -4 },
{ 92532, 10, -4 },
{ 89426, 10, -4 },
{ 96104, 10, -4 },
{ 6939, 10, -3 },
{ 59605, 10, -4 },
{ 115209, 10, -4 },
{ 102317, 10, -4 },
{ 121888, 10, -4 },
{ 76069, 10, -4 },
{ 131673, 10, -4 },
{ 56499, 10, -4 },
{ 68925, 10, -4 },
{ 92998, 10, -4 },
{ 105889, 10, -4 },
{ 65819, 10, -4 },
{ 47037, 10, -4 },
{ 7871, 10, -3 },
{ 45783, 10, -4 },
{ 62335, 10, -4 },
{ 47037, 10, -4 },
{ 134779, 10, -4 },
{ 138351, 10, -4 },
{ 118316, 10, -4 },
{ 52462, 10, -4 },
{ 35998, 10, -4 },
{ 45318, 10, -4 },
{ 81817, 10, -4 },
{ 38376, 10, -4 },
{ 55103, 10, -4 },
{ 42212, 10, -4 },
{ 5821, 10, -3 },
{ 38376, 10, -4 },
{ 32892, 10, -4 },
{ 29716, 10, -4 },
{ 67995, 10, -4 },
{ 29716, 10, -4 },
{ 75138, 10, -4 },
{ 91602, 10, -4 },
{ 71102, 10, -4 },
{ 3957, 10, -3 },
{ 23107, 10, -4 },
{ 78245, 10, -4 },
{ 94709, 10, -4 },
{ 8803, 10, -3 },
{ 36464, 10, -4 },
{ 2, 10, 0 },
{ 26678, 10, -4 },
{ 94458, 10, -4 },
{ 83957, 10, -4 },
{ 856, 10, -2 },
{ 9803, 10, -3 },
{ 75457, 10, -4 },
{ 594, 10, -2 },
{ 53467, 10, -4 },
{ 8778, 10, -3 },
{ 113283, 10, -4 },
{ 116624, 10, -4 },
{ 1242, 10, -2 },
{ 137739, 10, -4 },
{ 101283, 10, -4 },
{ 62859, 10, -4 },
{ 78564, 10, -4 },
{ 87104, 10, -4 },
{ 91072, 10, -4 },
{ 98891, 10, -4 },
{ 107168, 10, -4 },
{ 111956, 10, -4 },
{ 104611, 10, -4 },
{ 78916, 10, -4 },
{ 84848, 10, -4 },
{ 41643, 10, -4 },
{ 64173, 10, -4 },
{ 68535, 10, -4 },
{ 140673, 10, -4 },
{ 136705, 10, -4 },
{ 128886, 10, -4 },
{ 133736, 10, -4 },
{ 142492, 10, -4 },
{ 142966, 10, -4 },
{ 58425, 10, -4 },
{ 35793, 10, -4 },
{ 2986, 10, -3 },
{ 47244, 10, -4 },
{ 54957, 10, -4 },
{ 55309, 10, -4 },
{ 61241, 10, -4 },
{ 38376, 10, -4 },
{ 58004, 10, -4 },
{ 52072, 10, -4 },
{ 38376, 10, -4 },
{ 68201, 10, -4 },
{ 74133, 10, -4 },
{ 24347, 10, -4 },
{ 24347, 10, -4 },
{ 113563, 10, -4 },
{ 105571, 10, -4 },
{ 69072, 10, -4 },
{ 95743, 10, -4 },
{ 40566, 10, -4 },
{ 32573, 10, -4 },
{ 70896, 10, -4 },
{ 64963, 10, -4 },
{ 45637, 10, -4 },
{ 18966, 10, -4 },
{ 74104, 10, -4 },
{ 100775, 10, -4 },
{ 89956, 10, -4 },
{ 40604, 10, -4 },
{ 13933, 10, -4 },
{ 24752, 10, -4 },
{ 82813, 10, -4 },
{ 85027, 10, -4 }
},
y {
{ -46976, 10, -4 },
{ -4572, 10, -3 },
{ -13886, 10, -4 },
{ -16399, 10, -4 },
{ -6443, 10, -4 },
{ 25391, 10, -4 },
{ -34153, 10, -4 },
{ -30028, 10, -4 },
{ -19267, 10, -4 },
{ 5125, 10, -4 },
{ -56434, 10, -4 },
{ 20011, 10, -4 },
{ -11018, 10, -4 },
{ 44402, 10, -4 },
{ 62156, 10, -4 },
{ -41596, 10, -4 },
{ -51101, 10, -4 },
{ -58544, 10, -4 },
{ -28772, 10, -4 },
{ -30834, 10, -4 },
{ -27966, 10, -4 },
{ -39534, 10, -4 },
{ -35409, 10, -4 },
{ -36215, 10, -4 },
{ -33347, 10, -4 },
{ -40339, 10, -4 },
{ -2318, 10, -4 },
{ -68049, 10, -4 },
{ -56482, 10, -4 },
{ -11824, 10, -4 },
{ -43386, 10, -4 },
{ -256, 10, -4 },
{ 10506, 10, -4 },
{ -48386, 10, -4 },
{ -53386, 10, -4 },
{ -23842, 10, -4 },
{ -4079, 10, -3 },
{ -18461, 10, -4 },
{ 3062, 10, -4 },
{ 8443, 10, -4 },
{ 36959, 10, -4 },
{ 9249, 10, -4 },
{ -38386, 10, -4 },
{ 39021, 10, -4 },
{ 27454, 10, -4 },
{ 48526, 10, -4 },
{ -58386, 10, -4 },
{ -1062, 10, -4 },
{ -43386, 10, -4 },
{ 50588, 10, -4 },
{ -53386, 10, -4 },
{ 16692, 10, -4 },
{ 11311, 10, -4 },
{ 60094, 10, -4 },
{ -8505, 10, -4 },
{ -3124, 10, -4 },
{ 26197, 10, -4 },
{ 20816, 10, -4 },
{ 28259, 10, -4 },
{ -1801, 10, -3 },
{ -12629, 10, -4 },
{ -20072, 10, -4 },
{ -35702, 10, -4 },
{ -48181, 10, -4 },
{ -5598, 10, -3 },
{ -52651, 10, -4 },
{ -27493, 10, -4 },
{ -24637, 10, -4 },
{ -2996, 10, -3 },
{ -28259, 10, -4 },
{ -33859, 10, -4 },
{ -38686, 10, -4 },
{ -41162, 10, -4 },
{ -32068, 10, -4 },
{ -25414, 10, -4 },
{ -3597, 10, -4 },
{ -17988, 10, -4 },
{ -66123, 10, -4 },
{ -73942, 10, -4 },
{ -69975, 10, -4 },
{ -62548, 10, -4 },
{ -55203, 10, -4 },
{ -50415, 10, -4 },
{ -6453, 10, -4 },
{ -113, 10, -3 },
{ 1512, 10, -3 },
{ 11018, 10, -4 },
{ -48386, 10, -4 },
{ -25768, 10, -4 },
{ -17948, 10, -4 },
{ -21916, 10, -4 },
{ -4493, 10, -3 },
{ -45405, 10, -4 },
{ -36649, 10, -4 },
{ -62327, 10, -4 },
{ 1464, 10, -3 },
{ 9317, 10, -4 },
{ 42852, 10, -4 },
{ 21289, 10, -4 },
{ 32824, 10, -4 },
{ 38148, 10, -4 },
{ -32186, 10, -4 },
{ 54723, 10, -4 },
{ 494, 10, -2 },
{ -64586, 10, -4 },
{ 44392, 10, -4 },
{ 49715, 10, -4 },
{ -40286, 10, -4 },
{ -56486, 10, -4 },
{ -5125, 10, -4 },
{ -12296, 10, -4 },
{ 15414, 10, -4 },
{ 6697, 10, -4 },
{ 50295, 10, -4 },
{ 43123, 10, -4 },
{ 6629, 10, -3 },
{ 60967, 10, -4 },
{ -7226, 10, -4 },
{ 1491, 10, -4 },
{ 30812, 10, -4 },
{ 22095, 10, -4 },
{ 34153, 10, -4 },
{ -22625, 10, -4 },
{ -13908, 10, -4 },
{ -25966, 10, -4 },
{ 68049, 10, -4 },
{ 57541, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
wedge-up,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
11,
16,
19,
21,
26,
26,
27,
31,
31,
33,
35,
41,
42,
42,
43,
47,
48,
48,
49,
52,
53,
55,
56,
57,
58,
60,
61
},
aid2 {
34,
35,
7,
9,
8,
31,
34,
10,
35,
43,
12,
47,
14,
52,
53,
49,
51,
55,
56,
51,
57,
58,
60,
61,
59,
59,
62,
62
}
}
}
}
}
},
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 { 143, 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 8
},
{
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 9
},
{
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 25
},
{
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 '00000371F07FF8000000000000000000000000000001600000003060
C000000000005801F400001E00100000000D28C19E043EC0F2C99000A803357754008280203102
2008D9A1B864980860F2C091B1942008609600C8C8071889C08E80000000000200000000000000
040000000000000000'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 "(2S)-2,6-diamino-N-[(1R)-1-benzyl-2-[[(1S)-1-benzyl-2-[[(1
R)-2-[[(1S)-1-[[(1S)-1-carbamoyl-3-methyl-butyl]carbamoyl]-3-methyl-butyl]amin
o]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]h
exanamide"
},
{
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 "(2S)-2,6-diamino-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2
S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3
-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-ox
o-3-phenylpropan-2-yl]hexanamide"
},
{
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 "(2S)-2,6-diamino-N-[(2R)-1-[[(2S
I>)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopent
an-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxo
propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]
hexanamide"
},
{
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 "(2S)-2,6-diamino-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2
S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3
-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-ox
o-3-phenylpropan-2-yl]hexanamide"
},
{
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 "(2S)-2,6-bis(azanyl)-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-
[[(2S)-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidany
lidene-pentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]
-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2
-yl]hexanamide"
},
{
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 "(2S)-2,6-diamino-N-[(1R)-1-benzyl-2-[[(1S)-1-benzyl-2-[[(1
R)-2-[[(1S)-1-[[(1S)-1-carbamoyl-3-methyl-butyl]carbamoyl]-3-methyl-butyl]amin
o]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]amino]-2-keto-ethyl]amino]-2-keto-ethy
l]hexanamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C47H65N9O6/c1-29(2)23-37(42(50)57)52-44(59)38(24-
30(3)4)54-47(62)41(27-33-28-51-36-21-12-11-19-34(33)36)56-46(61)40(26-32-17-9-
6-10-18-32)55-45(60)39(25-31-15-7-5-8-16-31)53-43(58)35(49)20-13-14-22-48/h5-1
2,15-19,21,28-30,35,37-41,51H,13-14,20,22-27,48-49H2,1-4H3,(H2,50,57)(H,52,59)
(H,53,58)(H,54,62)(H,55,60)(H,56,61)/t35-,37-,38-,39+,40-,41+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HNTAESRRNIPPKP-CTVKABANSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 33, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "851.50578083"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C47H65N9O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "852.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)CC(C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC1=CNC2=CC=CC=C21)N
C(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CCCCN)N"
},
{
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)C[C@@H](C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC1=CN
C2=CC=CC=C21)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H](CC4=CC=CC=C4)NC(=O)[C@H](CC
CCN)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 { 256, 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 "851.50578083"
}
},
count {
heavy-atom 62,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}