PC-Compounds ::= {
{
id {
id cid 3081832
},
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,
o,
o,
o,
o,
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,
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,
6,
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,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
31,
31,
31,
32,
32,
34,
34,
35,
35,
35,
36,
36,
36,
38,
38,
38,
39,
39,
39,
40,
40,
41,
41,
42,
42,
43,
44,
44,
44,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
50,
50,
50,
51,
51,
52,
52,
53,
53,
54,
54,
55,
55,
55,
57,
57,
59,
59,
60,
61,
61,
61,
62,
62,
62,
63,
63,
63
},
aid2 {
23,
24,
30,
33,
37,
53,
125,
49,
56,
126,
58,
127,
58,
19,
22,
23,
24,
27,
74,
25,
30,
76,
28,
37,
81,
33,
44,
92,
35,
49,
95,
43,
45,
103,
48,
123,
124,
20,
24,
64,
21,
65,
66,
22,
67,
68,
69,
70,
25,
26,
71,
32,
72,
73,
29,
33,
75,
30,
31,
77,
34,
78,
79,
38,
39,
80,
41,
42,
40,
43,
36,
37,
82,
46,
47,
83,
84,
85,
86,
87,
88,
89,
45,
54,
51,
90,
52,
91,
93,
53,
58,
94,
57,
96,
97,
98,
99,
100,
101,
49,
50,
102,
55,
104,
105,
56,
106,
56,
107,
61,
108,
59,
109,
62,
63,
110,
60,
111,
60,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122
},
order {
double,
double,
double,
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,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
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,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 19,
above 11,
top 20,
bottom 24,
below 64,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 13,
top 26,
bottom 23,
below 71,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 12,
top 29,
bottom 33,
below 75,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 14,
top 31,
bottom 30,
below 77,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 16,
top 36,
bottom 37,
below 82,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 15,
top 53,
bottom 58,
below 94,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 18,
top 50,
bottom 49,
below 102,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 6,
top 44,
bottom 61,
below 108,
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 {
{ 92793, 10, -4 },
{ 79244, 10, -4 },
{ 97808, 10, -4 },
{ 72566, 10, -4 },
{ 122853, 10, -4 },
{ 55637, 10, -4 },
{ 157838, 10, -4 },
{ 152763, 10, -4 },
{ 72101, 10, -4 },
{ 75673, 10, -4 },
{ 92763, 10, -4 },
{ 66353, 10, -4 },
{ 112793, 10, -4 },
{ 122823, 10, -4 },
{ 56103, 10, -4 },
{ 142853, 10, -4 },
{ 46783, 10, -4 },
{ 167868, 10, -4 },
{ 82816, 10, -4 },
{ 8072, 10, -3 },
{ 89372, 10, -4 },
{ 96815, 10, -4 },
{ 97778, 10, -4 },
{ 76138, 10, -4 },
{ 107778, 10, -4 },
{ 112763, 10, -4 },
{ 59674, 10, -4 },
{ 112823, 10, -4 },
{ 49889, 10, -4 },
{ 107808, 10, -4 },
{ 107838, 10, -4 },
{ 122763, 10, -4 },
{ 62781, 10, -4 },
{ 46783, 10, -4 },
{ 137838, 10, -4 },
{ 142823, 10, -4 },
{ 127838, 10, -4 },
{ 112853, 10, -4 },
{ 97838, 10, -4 },
{ 3732, 10, -3 },
{ 127778, 10, -4 },
{ 127748, 10, -4 },
{ 52619, 10, -4 },
{ 59209, 10, -4 },
{ 3732, 10, -3 },
{ 152823, 10, -4 },
{ 137808, 10, -4 },
{ 157868, 10, -4 },
{ 152853, 10, -4 },
{ 152883, 10, -4 },
{ 137778, 10, -4 },
{ 137748, 10, -4 },
{ 52531, 10, -4 },
{ 2866, 10, -3 },
{ 157898, 10, -4 },
{ 142763, 10, -4 },
{ 2866, 10, -3 },
{ 68994, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 42746, 10, -4 },
{ 152913, 10, -4 },
{ 167898, 10, -4 },
{ 85048, 10, -4 },
{ 74827, 10, -4 },
{ 78189, 10, -4 },
{ 85719, 10, -4 },
{ 93972, 10, -4 },
{ 10045, 10, -3 },
{ 10219, 10, -3 },
{ 113978, 10, -4 },
{ 106934, 10, -4 },
{ 113829, 10, -4 },
{ 64427, 10, -4 },
{ 57748, 10, -4 },
{ 118993, 10, -4 },
{ 115914, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 104729, 10, -4 },
{ 125914, 10, -4 },
{ 144038, 10, -4 },
{ 136623, 10, -4 },
{ 118217, 10, -4 },
{ 115963, 10, -4 },
{ 107489, 10, -4 },
{ 97849, 10, -4 },
{ 91638, 10, -4 },
{ 97828, 10, -4 },
{ 124688, 10, -4 },
{ 124639, 10, -4 },
{ 50036, 10, -4 },
{ 58819, 10, -4 },
{ 6335, 10, -3 },
{ 139762, 10, -4 },
{ 152812, 10, -4 },
{ 159023, 10, -4 },
{ 152834, 10, -4 },
{ 132444, 10, -4 },
{ 134699, 10, -4 },
{ 143172, 10, -4 },
{ 160977, 10, -4 },
{ 48709, 10, -4 },
{ 148141, 10, -4 },
{ 148127, 10, -4 },
{ 140888, 10, -4 },
{ 140839, 10, -4 },
{ 4839, 10, -3 },
{ 2866, 10, -3 },
{ 160989, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 41467, 10, -4 },
{ 36679, 10, -4 },
{ 44024, 10, -4 },
{ 158288, 10, -4 },
{ 149822, 10, -4 },
{ 147538, 10, -4 },
{ 167887, 10, -4 },
{ 174098, 10, -4 },
{ 167909, 10, -4 },
{ 170977, 10, -4 },
{ 170959, 10, -4 },
{ 51497, 10, -4 },
{ 155854, 10, -4 },
{ 78168, 10, -4 }
},
y {
{ -15049, 10, -4 },
{ -16449, 10, -4 },
{ -6397, 10, -4 },
{ -9006, 10, -4 },
{ 1954, 10, -3 },
{ 22828, 10, -4 },
{ 10819, 10, -4 },
{ -32473, 10, -4 },
{ 17447, 10, -4 },
{ 499, 10, -4 },
{ -3237, 10, -3 },
{ -28017, 10, -4 },
{ -15084, 10, -4 },
{ 222, 10, -3 },
{ -3626, 10, -4 },
{ 19505, 10, -4 },
{ -48236, 10, -4 },
{ 28122, 10, -4 },
{ -33398, 10, -4 },
{ -43176, 10, -4 },
{ -4819, 10, -3 },
{ -41512, 10, -4 },
{ -23718, 10, -4 },
{ -25955, 10, -4 },
{ -23735, 10, -4 },
{ -32404, 10, -4 },
{ -20574, 10, -4 },
{ 2237, 10, -4 },
{ -22636, 10, -4 },
{ -6415, 10, -4 },
{ 10906, 10, -4 },
{ -32422, 10, -4 },
{ -11069, 10, -4 },
{ -32141, 10, -4 },
{ 10854, 10, -4 },
{ 2185, 10, -4 },
{ 10871, 10, -4 },
{ 19557, 10, -4 },
{ 10923, 10, -4 },
{ -35188, 10, -4 },
{ -2377, 10, -3 },
{ -4109, 10, -3 },
{ -40188, 10, -4 },
{ 588, 10, -3 },
{ -45188, 10, -4 },
{ 2168, 10, -4 },
{ -6467, 10, -4 },
{ 2814, 10, -3 },
{ 19488, 10, -4 },
{ 36809, 10, -4 },
{ -23787, 10, -4 },
{ -41108, 10, -4 },
{ 13323, 10, -4 },
{ -30188, 10, -4 },
{ 4546, 10, -3 },
{ -32456, 10, -4 },
{ -50188, 10, -4 },
{ 7942, 10, -4 },
{ -35188, 10, -4 },
{ -45188, 10, -4 },
{ 1126, 10, -3 },
{ 54129, 10, -4 },
{ 45443, 10, -4 },
{ -27613, 10, -4 },
{ -41249, 10, -4 },
{ -48835, 10, -4 },
{ -532, 10, -2 },
{ -52347, 10, -4 },
{ -46534, 10, -4 },
{ -38421, 10, -4 },
{ -23746, 10, -4 },
{ -34515, 10, -4 },
{ -38512, 10, -4 },
{ -3391, 10, -3 },
{ -26467, 10, -4 },
{ -15094, 10, -4 },
{ -3138, 10, -4 },
{ -16439, 10, -4 },
{ -21762, 10, -4 },
{ 5542, 10, -4 },
{ -3155, 10, -4 },
{ 10843, 10, -4 },
{ 2196, 10, -4 },
{ 16448, 10, -4 },
{ 24921, 10, -4 },
{ 22667, 10, -4 },
{ 17123, 10, -4 },
{ 10934, 10, -4 },
{ 4723, 10, -4 },
{ -18395, 10, -4 },
{ -46454, 10, -4 },
{ -4904, 10, -4 },
{ -40188, 10, -4 },
{ 1265, 10, -4 },
{ 2488, 10, -3 },
{ -4032, 10, -4 },
{ 2157, 10, -4 },
{ 8368, 10, -4 },
{ -3357, 10, -4 },
{ -11831, 10, -4 },
{ -9576, 10, -4 },
{ 33504, 10, -4 },
{ -54129, 10, -4 },
{ 40802, 10, -4 },
{ 32832, 10, -4 },
{ -18423, 10, -4 },
{ -46482, 10, -4 },
{ 17937, 10, -4 },
{ -23988, 10, -4 },
{ 40085, 10, -4 },
{ -56388, 10, -4 },
{ -32088, 10, -4 },
{ -48288, 10, -4 },
{ 17327, 10, -4 },
{ 9982, 10, -4 },
{ 5194, 10, -4 },
{ 5722, 10, -3 },
{ 59504, 10, -4 },
{ 51038, 10, -4 },
{ 39243, 10, -4 },
{ 45432, 10, -4 },
{ 51643, 10, -4 },
{ 33486, 10, -4 },
{ 22748, 10, -4 },
{ 27442, 10, -4 },
{ -37848, 10, -4 },
{ 18726, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
wedge-down,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic
},
aid1 {
17,
17,
19,
25,
27,
28,
32,
32,
34,
34,
35,
40,
40,
41,
42,
44,
45,
48,
51,
52,
53,
54,
57,
59
},
aid2 {
43,
45,
24,
13,
12,
14,
41,
42,
40,
43,
16,
45,
54,
51,
52,
15,
57,
18,
56,
56,
6,
59,
60,
60
}
}
}
}
}
},
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 { 159, 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 11
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 10
},
{
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 21
},
{
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 '00000371F07FFC00000000000000000000000000000162C000003060
0000000000005801F400001E00100800000D3CE19E063ECEF3C99200A80335F75C008280203122
2008D9A1BE6C980A76F6C291B394700865F611D8D80798C9E08EA0000000000200004000000000
040000000000000000'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 "(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2
S)-2-amino-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoy
l]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indo
l-3-yl)propanoyl]amino]-3-hydroxy-butanoic 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 "(2S,3R)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(
2S)-2-amino-4-methyl-1-oxopentyl]amino]-3-methyl-1-oxobutyl]amino]-3-methyl-1-
oxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]ami
no]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-hydroxybutanoic 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 "(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(
2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpen
tanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphen
yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]a
mino]-3-hydroxybutanoic 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 "(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2
S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]a
mino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3
-yl)propanoyl]amino]-3-hydroxybutanoic 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 "(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2
S)-2-azanyl-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butano
yl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]carbonylamino]-3-(1H-in
dol-3-yl)propanoyl]amino]-3-oxidanyl-butanoic 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 "(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2
S)-2-amino-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoy
l]amino]-3-(4-hydroxyphenyl)propanoyl]prolyl]amino]-3-(1H-indol-3-yl)propanoyl
]amino]-3-hydroxy-butyric 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/C45H64N8O10/c1-23(2)19-31(46)39(56)50-37(25(5)6)4
3(60)51-36(24(3)4)42(59)49-34(20-27-14-16-29(55)17-15-27)44(61)53-18-10-13-35(
53)41(58)48-33(40(57)52-38(26(7)54)45(62)63)21-28-22-47-32-12-9-8-11-30(28)32/
h8-9,11-12,14-17,22-26,31,33-38,47,54-55H,10,13,18-21,46H2,1-7H3,(H,48,58)(H,4
9,59)(H,50,56)(H,51,60)(H,52,57)(H,62,63)/t26-,31+,33+,34+,35+,36+,37+,38+/m1/
s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BXIFNVGZIMFBQB-DYDSHOKNSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 1, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "876.47454027"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C45H64N8O10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "877.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CC1=CC=C(C=C1)
O)C(=O)N2CCCC2C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(C(C)O)C(=O)O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)
[C@@H]3CCCN3C(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(
=O)[C@H](CC(C)C)N)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 { 285, 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 "876.47454027"
}
},
count {
heavy-atom 63,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}