PC-Compounds ::= {
{
id {
id cid 3035060
},
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
},
element {
s,
s,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
6,
7,
8,
9,
10,
10,
11,
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,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
36,
36,
36,
37,
37,
37,
38,
41,
41,
41,
42,
42,
43,
43,
44,
44,
44,
45,
46,
46,
47,
47,
47,
49,
49,
50,
50,
51,
51,
51,
52,
52,
52,
53,
55,
55,
56,
56,
57,
57,
58,
59,
59,
59,
61,
61,
62,
62,
63,
63,
63,
64,
64,
65,
65
},
aid2 {
42,
59,
46,
63,
27,
28,
35,
39,
40,
48,
54,
60,
127,
60,
66,
128,
23,
28,
72,
27,
29,
83,
26,
35,
84,
33,
40,
90,
37,
48,
95,
39,
44,
96,
38,
53,
98,
45,
53,
47,
112,
113,
54,
123,
124,
24,
27,
67,
25,
68,
69,
30,
31,
70,
28,
32,
71,
34,
39,
73,
74,
75,
76,
77,
78,
79,
38,
80,
81,
35,
36,
82,
42,
85,
86,
43,
87,
88,
40,
41,
89,
45,
46,
91,
92,
93,
94,
49,
50,
52,
54,
97,
99,
100,
101,
48,
51,
102,
55,
103,
56,
104,
57,
105,
106,
60,
107,
108,
109,
58,
110,
58,
111,
61,
62,
114,
115,
116,
117,
64,
118,
65,
119,
120,
121,
122,
66,
125,
66,
126
},
order {
single,
single,
single,
single,
double,
double,
double,
double,
double,
double,
double,
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,
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,
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,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 23,
above 13,
top 24,
bottom 27,
below 67,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 15,
top 32,
bottom 28,
below 71,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 14,
top 34,
bottom 39,
below 73,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 16,
top 36,
bottom 35,
below 82,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 17,
top 40,
bottom 41,
below 89,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 18,
top 52,
bottom 54,
below 97,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 21,
top 51,
bottom 48,
below 102,
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
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 106603, 10, -4 },
{ 132583, 10, -4 },
{ 54641, 10, -4 },
{ 123923, 10, -4 },
{ 89282, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 115263, 10, -4 },
{ 115263, 10, -4 },
{ 106603, 10, -4 },
{ 45981, 10, -4 },
{ 132013, 10, -4 },
{ 118923, 10, -4 },
{ 106603, 10, -4 },
{ 2866, 10, -3 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 84282, 10, -4 },
{ 115263, 10, -4 },
{ 80622, 10, -4 },
{ 106603, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 74282, 10, -4 },
{ 123923, 10, -4 },
{ 123923, 10, -4 },
{ 63301, 10, -4 },
{ 123923, 10, -4 },
{ 132583, 10, -4 },
{ 106603, 10, -4 },
{ 123923, 10, -4 },
{ 54641, 10, -4 },
{ 115263, 10, -4 },
{ 97942, 10, -4 },
{ 54641, 10, -4 },
{ 141244, 10, -4 },
{ 3732, 10, -3 },
{ 115833, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 141244, 10, -4 },
{ 149904, 10, -4 },
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 128923, 10, -4 },
{ 2866, 10, -3 },
{ 149904, 10, -4 },
{ 158564, 10, -4 },
{ 89282, 10, -4 },
{ 158564, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 94651, 10, -4 },
{ 95108, 10, -4 },
{ 83293, 10, -4 },
{ 81182, 10, -4 },
{ 120632, 10, -4 },
{ 97942, 10, -4 },
{ 68671, 10, -4 },
{ 94651, 10, -4 },
{ 92382, 10, -4 },
{ 83913, 10, -4 },
{ 74283, 10, -4 },
{ 68082, 10, -4 },
{ 74282, 10, -4 },
{ 126044, 10, -4 },
{ 130029, 10, -4 },
{ 118554, 10, -4 },
{ 71962, 10, -4 },
{ 109893, 10, -4 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 128598, 10, -4 },
{ 136569, 10, -4 },
{ 111972, 10, -4 },
{ 109893, 10, -4 },
{ 91836, 10, -4 },
{ 95822, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 111972, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 13791, 10, -3 },
{ 109936, 10, -4 },
{ 104048, 10, -4 },
{ 100063, 10, -4 },
{ 97942, 10, -4 },
{ 135874, 10, -4 },
{ 149904, 10, -4 },
{ 87162, 10, -4 },
{ 83176, 10, -4 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 132567, 10, -4 },
{ 149904, 10, -4 },
{ 163933, 10, -4 },
{ 111972, 10, -4 },
{ 106603, 10, -4 },
{ 163933, 10, -4 },
{ 42881, 10, -4 },
{ 40611, 10, -4 },
{ 49081, 10, -4 },
{ 103312, 10, -4 },
{ 75252, 10, -4 },
{ 95482, 10, -4 },
{ 89282, 10, -4 },
{ 83082, 10, -4 },
{ 23291, 10, -4 },
{ 3403, 10, -3 },
{ 103312, 10, -4 },
{ 75252, 10, -4 },
{ 23291, 10, -4 },
{ 83913, 10, -4 }
},
y {
{ 175, 10, -2 },
{ 175, 10, -2 },
{ 325, 10, -2 },
{ 575, 10, -2 },
{ 325, 10, -2 },
{ 575, 10, -2 },
{ -25, 10, -2 },
{ -125, 10, -2 },
{ 475, 10, -2 },
{ 725, 10, -2 },
{ 575, 10, -2 },
{ -725, 10, -2 },
{ 425, 10, -2 },
{ 475, 10, -2 },
{ 325, 10, -2 },
{ 125, 10, -2 },
{ -125, 10, -2 },
{ 425, 10, -2 },
{ 63378, 10, -4 },
{ 72888, 10, -4 },
{ -325, 10, -2 },
{ 325, 10, -2 },
{ 475, 10, -2 },
{ 575, 10, -2 },
{ 6616, 10, -3 },
{ 425, 10, -2 },
{ 425, 10, -2 },
{ 475, 10, -2 },
{ 425, 10, -2 },
{ 7482, 10, -3 },
{ 66161, 10, -4 },
{ 475, 10, -2 },
{ 175, 10, -2 },
{ 325, 10, -2 },
{ 275, 10, -2 },
{ 125, 10, -2 },
{ -25, 10, -2 },
{ 575, 10, -2 },
{ 475, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ 275, 10, -2 },
{ 175, 10, -2 },
{ 475, 10, -2 },
{ 63378, 10, -4 },
{ 125, 10, -2 },
{ -275, 10, -2 },
{ -175, 10, -2 },
{ 275, 10, -2 },
{ 125, 10, -2 },
{ -325, 10, -2 },
{ 575, 10, -2 },
{ 72888, 10, -4 },
{ 425, 10, -2 },
{ 325, 10, -2 },
{ 175, 10, -2 },
{ -425, 10, -2 },
{ 275, 10, -2 },
{ 125, 10, -2 },
{ 625, 10, -2 },
{ -475, 10, -2 },
{ -475, 10, -2 },
{ 275, 10, -2 },
{ -575, 10, -2 },
{ -575, 10, -2 },
{ -625, 10, -2 },
{ 506, 10, -2 },
{ 5538, 10, -3 },
{ 55895, 10, -4 },
{ 60791, 10, -4 },
{ 394, 10, -2 },
{ 363, 10, -2 },
{ 394, 10, -2 },
{ 7172, 10, -3 },
{ 8019, 10, -3 },
{ 7792, 10, -3 },
{ 72361, 10, -4 },
{ 66162, 10, -4 },
{ 59961, 10, -4 },
{ 41674, 10, -4 },
{ 48577, 10, -4 },
{ 206, 10, -2 },
{ 537, 10, -2 },
{ 294, 10, -2 },
{ 26674, 10, -4 },
{ 33577, 10, -4 },
{ 7751, 10, -4 },
{ 7751, 10, -4 },
{ -56, 10, -2 },
{ 156, 10, -2 },
{ 3577, 10, -4 },
{ -3326, 10, -4 },
{ 33326, 10, -4 },
{ 26423, 10, -4 },
{ -156, 10, -2 },
{ 363, 10, -2 },
{ 413, 10, -2 },
{ 61462, 10, -4 },
{ 61462, 10, -4 },
{ 11423, 10, -4 },
{ 18326, 10, -4 },
{ -337, 10, -2 },
{ 306, 10, -2 },
{ 63, 10, -2 },
{ -26674, 10, -4 },
{ -33577, 10, -4 },
{ 56423, 10, -4 },
{ 63326, 10, -4 },
{ 77904, 10, -4 },
{ 387, 10, -2 },
{ 144, 10, -2 },
{ -294, 10, -2 },
{ -387, 10, -2 },
{ 306, 10, -2 },
{ 17869, 10, -4 },
{ 94, 10, -2 },
{ 7131, 10, -4 },
{ -444, 10, -2 },
{ -444, 10, -2 },
{ 275, 10, -2 },
{ 337, 10, -2 },
{ 275, 10, -2 },
{ 294, 10, -2 },
{ 294, 10, -2 },
{ -606, 10, -2 },
{ -606, 10, -2 },
{ 756, 10, -2 },
{ -756, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
19,
19,
20,
20,
23,
26,
29,
33,
37,
38,
43,
43,
44,
47,
49,
50,
55,
56,
57,
57,
61,
62,
64,
65
},
aid2 {
38,
53,
45,
53,
13,
15,
14,
16,
17,
45,
49,
50,
18,
21,
55,
56,
58,
58,
61,
62,
64,
65,
66,
66
}
}
}
}
}
},
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 { 16, 10, 2 }
},
{
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 14
},
{
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 11
},
{
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 29
},
{
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 '00000371F07FFC006000000000000000000000000001600000003060
0000000000000001D000001E04100800000D2CC5DE04BF9E96C99208A80335F77C0002802DB132
B009D981BE7888886E3AE2D9339470002ED613C8D827BFC9A08E20000000000000004000000000
000000000000000000'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 "(3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-
2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-butanoyl
]amino]-3-phenyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methy
l-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-oxo-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 "(3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-
2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-4-(methylthio)-1-oxobu
tyl]amino]-1-oxo-3-phenylpropyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]
-4-methyl-1-oxopentyl]amino]-4-(methylthio)-1-oxobutyl]amino]-4-oxobutanoic
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 "(3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2
S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy
phenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amin
o]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-meth
ylsulfanylbutanoyl]amino]-4-oxobutanoic 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 "(3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-
2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]
amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylp
entanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic 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 "(3S)-4-azanyl-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)
-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-butano
yl]amino]-3-phenyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-met
hyl-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-oxidanylidene-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 "(3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-
2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-(methylthio)butanoyl]am
ino]-3-phenyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methyl-p
entanoyl]amino]-4-(methylthio)butanoyl]amino]-4-keto-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/C44H62N10O10S2/c1-25(2)18-34(42(62)50-32(15-17-66
-4)40(60)51-33(38(46)58)22-37(56)57)52-44(64)36(21-28-23-47-24-48-28)54-43(63)
35(20-26-8-6-5-7-9-26)53-41(61)31(14-16-65-3)49-39(59)30(45)19-27-10-12-29(55)
13-11-27/h5-13,23-25,30-36,55H,14-22,45H2,1-4H3,(H2,46,58)(H,47,48)(H,49,59)(H
,50,62)(H,51,60)(H,52,64)(H,53,61)(H,54,63)(H,56,57)/t30-,31+,32-,33-,34-,35-,
36-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BHSURCCZOBVHJJ-NWOHMYAQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -8, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "954.40918056"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C44H62N10O10S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "955.2"
},
{
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(CCSC)C(=O)NC(CC(=O)O)C(=O)N)NC(=O)C(CC1=CN
=CN1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCSC)NC(=O)C(CC3=CC=C(C=C3)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 "CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N
)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CCSC)NC(=O)[C@H]
(CC3=CC=C(C=C3)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 "2021.10.14"
},
value fval { 381, 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 "954.40918056"
}
},
count {
heavy-atom 66,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}