PC-Compounds ::= {
{
id {
id cid 446864
},
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,
132,
133,
134
},
element {
s,
o,
o,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
6,
6,
7,
7,
8,
9,
10,
11,
11,
12,
12,
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,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
31,
31,
31,
32,
32,
32,
34,
34,
34,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
46,
46,
48,
48,
49,
50,
50,
51,
51,
51,
52,
52,
52,
54,
54,
55,
55,
55,
56,
56,
56,
57,
57,
57,
58,
58,
58,
59,
59,
61,
61,
61
},
aid2 {
48,
61,
30,
33,
35,
41,
45,
126,
50,
129,
47,
49,
53,
59,
133,
60,
134,
60,
23,
30,
72,
24,
35,
76,
33,
34,
78,
28,
49,
90,
40,
41,
97,
44,
47,
104,
51,
53,
109,
46,
122,
123,
54,
127,
128,
25,
33,
62,
27,
30,
63,
26,
64,
65,
36,
37,
66,
31,
67,
68,
29,
35,
69,
32,
70,
71,
38,
73,
74,
42,
43,
75,
39,
41,
77,
79,
80,
81,
82,
83,
84,
46,
85,
86,
48,
87,
88,
45,
47,
89,
91,
92,
93,
94,
95,
96,
50,
53,
98,
55,
99,
100,
101,
102,
103,
54,
56,
105,
52,
60,
106,
57,
58,
107,
59,
108,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
124,
125,
130,
131,
132
},
order {
single,
single,
double,
double,
double,
double,
single,
single,
single,
single,
double,
double,
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,
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 23,
above 14,
top 25,
bottom 33,
below 62,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 15,
top 27,
bottom 30,
below 63,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 17,
top 29,
bottom 35,
below 69,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 16,
top 39,
bottom 41,
below 77,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 18,
top 45,
bottom 47,
below 89,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 19,
top 50,
bottom 53,
below 98,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 6,
top 40,
bottom 55,
below 99,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 7,
top 44,
bottom 56,
below 105,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 20,
top 52,
bottom 60,
below 106,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 22,
top 59,
bottom 49,
below 108,
parity counterclockwise,
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,
132,
133,
134
},
conformers {
{
x {
{ 103312, 10, -4 },
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 5135, 10, -3 },
{ 120632, 10, -4 },
{ 129292, 10, -4 },
{ 155273, 10, -4 },
{ 146613, 10, -4 },
{ 4269, 10, -3 },
{ 172594, 10, -4 },
{ 25369, 10, -4 },
{ 207235, 10, -4 },
{ 198574, 10, -4 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 103312, 10, -4 },
{ 5135, 10, -3 },
{ 129292, 10, -4 },
{ 155273, 10, -4 },
{ 181254, 10, -4 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 94651, 10, -4 },
{ 111972, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 4269, 10, -3 },
{ 111972, 10, -4 },
{ 137953, 10, -4 },
{ 120632, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 163933, 10, -4 },
{ 137953, 10, -4 },
{ 3403, 10, -3 },
{ 146613, 10, -4 },
{ 103312, 10, -4 },
{ 4269, 10, -3 },
{ 163933, 10, -4 },
{ 189914, 10, -4 },
{ 189914, 10, -4 },
{ 172594, 10, -4 },
{ 3403, 10, -3 },
{ 146613, 10, -4 },
{ 172594, 10, -4 },
{ 198574, 10, -4 },
{ 181254, 10, -4 },
{ 3403, 10, -3 },
{ 198574, 10, -4 },
{ 94651, 10, -4 },
{ 85991, 10, -4 },
{ 63301, 10, -4 },
{ 92097, 10, -4 },
{ 88112, 10, -4 },
{ 77331, 10, -4 },
{ 63996, 10, -4 },
{ 56025, 10, -4 },
{ 54641, 10, -4 },
{ 74776, 10, -4 },
{ 70791, 10, -4 },
{ 71962, 10, -4 },
{ 47365, 10, -4 },
{ 55335, 10, -4 },
{ 63301, 10, -4 },
{ 7404, 10, -3 },
{ 106603, 10, -4 },
{ 103312, 10, -4 },
{ 83531, 10, -4 },
{ 77331, 10, -4 },
{ 71131, 10, -4 },
{ 65571, 10, -4 },
{ 63301, 10, -4 },
{ 71771, 10, -4 },
{ 46675, 10, -4 },
{ 38705, 10, -4 },
{ 114092, 10, -4 },
{ 118078, 10, -4 },
{ 137953, 10, -4 },
{ 5135, 10, -3 },
{ 74231, 10, -4 },
{ 827, 10, -2 },
{ 80431, 10, -4 },
{ 5691, 10, -3 },
{ 54641, 10, -4 },
{ 6311, 10, -3 },
{ 129292, 10, -4 },
{ 163933, 10, -4 },
{ 137953, 10, -4 },
{ 30044, 10, -4 },
{ 38015, 10, -4 },
{ 101191, 10, -4 },
{ 97206, 10, -4 },
{ 155273, 10, -4 },
{ 158564, 10, -4 },
{ 189914, 10, -4 },
{ 189914, 10, -4 },
{ 3403, 10, -3 },
{ 181254, 10, -4 },
{ 149713, 10, -4 },
{ 151982, 10, -4 },
{ 143513, 10, -4 },
{ 169494, 10, -4 },
{ 177963, 10, -4 },
{ 175694, 10, -4 },
{ 201674, 10, -4 },
{ 203944, 10, -4 },
{ 195474, 10, -4 },
{ 184354, 10, -4 },
{ 175885, 10, -4 },
{ 178154, 10, -4 },
{ 2, 10, 0 },
{ 25369, 10, -4 },
{ 3615, 10, -3 },
{ 40135, 10, -4 },
{ 129292, 10, -4 },
{ 2, 10, 0 },
{ 25369, 10, -4 },
{ 155273, 10, -4 },
{ 91551, 10, -4 },
{ 89282, 10, -4 },
{ 97751, 10, -4 },
{ 25369, 10, -4 },
{ 212604, 10, -4 }
},
y {
{ -69, 10, -2 },
{ 31, 10, -2 },
{ 81, 10, -2 },
{ -69, 10, -2 },
{ 331, 10, -2 },
{ 381, 10, -2 },
{ 31, 10, -2 },
{ 81, 10, -2 },
{ -119, 10, -2 },
{ 331, 10, -2 },
{ -419, 10, -2 },
{ 231, 10, -2 },
{ 81, 10, -2 },
{ 181, 10, -2 },
{ -69, 10, -2 },
{ 231, 10, -2 },
{ -269, 10, -2 },
{ 181, 10, -2 },
{ 231, 10, -2 },
{ 181, 10, -2 },
{ 81, 10, -2 },
{ -219, 10, -2 },
{ 231, 10, -2 },
{ 31, 10, -2 },
{ 331, 10, -2 },
{ 381, 10, -2 },
{ 81, 10, -2 },
{ -219, 10, -2 },
{ -269, 10, -2 },
{ 81, 10, -2 },
{ 31, 10, -2 },
{ -369, 10, -2 },
{ 181, 10, -2 },
{ 181, 10, -2 },
{ -119, 10, -2 },
{ 481, 10, -2 },
{ 331, 10, -2 },
{ 81, 10, -2 },
{ 81, 10, -2 },
{ 231, 10, -2 },
{ 231, 10, -2 },
{ -419, 10, -2 },
{ -419, 10, -2 },
{ 181, 10, -2 },
{ 331, 10, -2 },
{ 31, 10, -2 },
{ 181, 10, -2 },
{ 31, 10, -2 },
{ -219, 10, -2 },
{ 81, 10, -2 },
{ 231, 10, -2 },
{ 331, 10, -2 },
{ 231, 10, -2 },
{ -269, 10, -2 },
{ 381, 10, -2 },
{ 31, 10, -2 },
{ 381, 10, -2 },
{ 381, 10, -2 },
{ -369, 10, -2 },
{ 181, 10, -2 },
{ -119, 10, -2 },
{ 169, 10, -2 },
{ 0, 10, 0 },
{ 32023, 10, -4 },
{ 38926, 10, -4 },
{ 319, 10, -2 },
{ 1285, 10, -3 },
{ 1285, 10, -3 },
{ -188, 10, -2 },
{ -27977, 10, -4 },
{ -21074, 10, -4 },
{ 212, 10, -2 },
{ -1649, 10, -4 },
{ -1649, 10, -4 },
{ -338, 10, -2 },
{ -1, 10, 0 },
{ 15, 10, -1 },
{ 293, 10, -2 },
{ 481, 10, -2 },
{ 543, 10, -2 },
{ 481, 10, -2 },
{ 38469, 10, -4 },
{ 3, 10, 0 },
{ 27731, 10, -4 },
{ 1285, 10, -3 },
{ 1285, 10, -3 },
{ 2274, 10, -4 },
{ 9177, 10, -4 },
{ 169, 10, -2 },
{ -331, 10, -2 },
{ -47269, 10, -4 },
{ -45, 10, -1 },
{ -36531, 10, -4 },
{ -36531, 10, -4 },
{ -45, 10, -1 },
{ -47269, 10, -4 },
{ 119, 10, -2 },
{ 243, 10, -2 },
{ 393, 10, -2 },
{ -1649, 10, -4 },
{ -1649, 10, -4 },
{ 8926, 10, -4 },
{ 2023, 10, -4 },
{ 293, 10, -2 },
{ 112, 10, -2 },
{ 169, 10, -2 },
{ 393, 10, -2 },
{ -207, 10, -2 },
{ 119, 10, -2 },
{ 32731, 10, -4 },
{ 412, 10, -2 },
{ 43469, 10, -4 },
{ -2269, 10, -4 },
{ -0, 10, 0 },
{ 8469, 10, -4 },
{ 32731, 10, -4 },
{ 412, 10, -2 },
{ 43469, 10, -4 },
{ 43469, 10, -4 },
{ 412, 10, -2 },
{ 32731, 10, -4 },
{ 5, 10, -1 },
{ 143, 10, -2 },
{ -42726, 10, -4 },
{ -35823, 10, -4 },
{ 443, 10, -2 },
{ -25, 10, -1 },
{ -157, 10, -2 },
{ -31, 10, -2 },
{ -6531, 10, -4 },
{ -15, 10, -1 },
{ -17269, 10, -4 },
{ -481, 10, -2 },
{ 2, 10, 0 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
23,
24,
28,
34,
40,
44,
45,
50,
51,
54
},
aid2 {
14,
15,
17,
16,
18,
19,
6,
7,
20,
22
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 144, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 15
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 13
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 30
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07FFC004000000000000000000000000000000000000000
00000000000000000000001E04100800000D3CE5C006820802C002080800019018000000000000
100000818800000250162080201440000636009000011808000C00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-
amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]
amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amin
o]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-methyl-butanoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-
amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-1-oxopropyl]amino]-4-methyl-1-oxopen
tyl]amino]-1-oxohexyl]amino]-4-methyl-1-oxopentyl]amino]-4-(methylthio)-1-oxob
utyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-methylbu
tanoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-[[(2S,3R)-2-[[(2S,3R
)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-
2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexa
noyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxy
butanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-
amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]am
ino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3
-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-
azanyl-2-[[(2S)-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]-4-methyl-pentano
yl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoyl]a
mino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-methyl-butanoic
acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-
amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]
amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-4-(methylthio)butanoyl]amino]-
3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-methyl-butyric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C39H73N9O12S/c1-19(2)16-27(44-32(52)24(41)18-49)3
5(55)42-25(12-10-11-14-40)33(53)45-28(17-20(3)4)36(56)43-26(13-15-61-9)34(54)4
7-30(22(7)50)38(58)48-31(23(8)51)37(57)46-29(21(5)6)39(59)60/h19-31,49-51H,10-
18,40-41H2,1-9H3,(H,42,55)(H,43,56)(H,44,52)(H,45,53)(H,46,57)(H,47,54)(H,48,5
8)(H,59,60)/t22-,23-,24+,25+,26+,27+,28+,29+,30+,31+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "CFNMYCOCKXXTBC-LFSMZIRCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "891.50993997"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C39H73N9O12S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "892.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)CC(C(=O)NC(CCSC)C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NC(C
(C)C)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(CO)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C
(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C
)NC(=O)[C@H](CO)N)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 379, 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 "891.50993997"
}
},
count {
heavy-atom 61,
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 1,
tautomers -1
}
}
}