PC-Compounds ::= {
{
id {
id cid 6324663
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
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,
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,
5,
6,
7,
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,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
29,
29,
31,
31,
31,
32,
32,
32,
34,
34,
34,
35,
35,
35,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
42,
42,
42,
43,
45,
45,
45,
46,
46,
46,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
54,
54,
54,
55,
55,
55,
56,
56,
57,
57,
58,
58,
59,
59,
60,
60,
61,
63,
63,
65,
65,
65
},
aid2 {
28,
30,
33,
41,
44,
112,
44,
47,
53,
62,
123,
61,
24,
27,
28,
29,
33,
76,
30,
35,
77,
32,
41,
81,
36,
48,
92,
37,
47,
98,
42,
53,
100,
43,
48,
49,
61,
113,
58,
64,
63,
65,
122,
64,
127,
128,
64,
129,
130,
25,
30,
66,
26,
67,
68,
27,
69,
70,
71,
72,
29,
31,
73,
36,
74,
75,
33,
34,
78,
38,
39,
79,
40,
44,
80,
43,
41,
46,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
45,
47,
93,
94,
50,
51,
95,
52,
96,
97,
99,
53,
54,
101,
102,
103,
104,
105,
106,
107,
56,
57,
55,
108,
109,
58,
110,
111,
59,
114,
60,
115,
116,
117,
62,
118,
62,
119,
63,
120,
121,
124,
125,
126
},
order {
double,
double,
double,
double,
single,
single,
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,
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,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 24,
above 11,
top 25,
bottom 30,
below 66,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 12,
top 31,
bottom 28,
below 73,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 14,
top 34,
bottom 33,
below 78,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 13,
top 40,
bottom 44,
below 80,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 16,
top 46,
bottom 41,
below 82,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 17,
top 45,
bottom 47,
below 93,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 19,
top 54,
bottom 53,
below 101,
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
},
conformers {
{
x {
{ 100647, 10, -4 },
{ 107883, 10, -4 },
{ 93215, 10, -4 },
{ 73, 10, -1 },
{ 73242, 10, -4 },
{ 81902, 10, -4 },
{ 65569, 10, -4 },
{ 33764, 10, -4 },
{ 21289, 10, -4 },
{ 49512, 10, -4 },
{ 117589, 10, -4 },
{ 104805, 10, -4 },
{ 99223, 10, -4 },
{ 78352, 10, -4 },
{ 132962, 10, -4 },
{ 53979, 10, -4 },
{ 50706, 10, -4 },
{ 122135, 10, -4 },
{ 37922, 10, -4 },
{ 68533, 10, -4 },
{ 34649, 10, -4 },
{ 80122, 10, -4 },
{ 85475, 10, -4 },
{ 116544, 10, -4 },
{ 125679, 10, -4 },
{ 13237, 10, -3 },
{ 12737, 10, -3 },
{ 110157, 10, -4 },
{ 112236, 10, -4 },
{ 107883, 10, -4 },
{ 121747, 10, -4 },
{ 87863, 10, -4 },
{ 95294, 10, -4 },
{ 89942, 10, -4 },
{ 90563, 10, -4 },
{ 123826, 10, -4 },
{ 6141, 10, -3 },
{ 82511, 10, -4 },
{ 99453, 10, -4 },
{ 90563, 10, -4 },
{ 70921, 10, -4 },
{ 48627, 10, -4 },
{ 117135, 10, -4 },
{ 81902, 10, -4 },
{ 39116, 10, -4 },
{ 59331, 10, -4 },
{ 56058, 10, -4 },
{ 131916, 10, -4 },
{ 45353, 10, -4 },
{ 31685, 10, -4 },
{ 37037, 10, -4 },
{ 49821, 10, -4 },
{ 43274, 10, -4 },
{ 54864, 10, -4 },
{ 56943, 10, -4 },
{ 47742, 10, -4 },
{ 42389, 10, -4 },
{ 66454, 10, -4 },
{ 38231, 10, -4 },
{ 32879, 10, -4 },
{ 40001, 10, -4 },
{ 308, 10, -2 },
{ 3257, 10, -3 },
{ 78043, 10, -4 },
{ 27217, 10, -4 },
{ 111344, 10, -4 },
{ 130695, 10, -4 },
{ 122579, 10, -4 },
{ 137386, 10, -4 },
{ 136519, 10, -4 },
{ 125454, 10, -4 },
{ 133034, 10, -4 },
{ 10634, 10, -3 },
{ 127943, 10, -4 },
{ 12261, 10, -3 },
{ 106094, 10, -4 },
{ 99223, 10, -4 },
{ 86574, 10, -4 },
{ 84046, 10, -4 },
{ 90563, 10, -4 },
{ 77063, 10, -4 },
{ 627, 10, -2 },
{ 78362, 10, -4 },
{ 77903, 10, -4 },
{ 86659, 10, -4 },
{ 97537, 10, -4 },
{ 105349, 10, -4 },
{ 101369, 10, -4 },
{ 96763, 10, -4 },
{ 90563, 10, -4 },
{ 84363, 10, -4 },
{ 138331, 10, -4 },
{ 54523, 10, -4 },
{ 110969, 10, -4 },
{ 40405, 10, -4 },
{ 65527, 10, -4 },
{ 60194, 10, -4 },
{ 48082, 10, -4 },
{ 136524, 10, -4 },
{ 56602, 10, -4 },
{ 46642, 10, -4 },
{ 27536, 10, -4 },
{ 27077, 10, -4 },
{ 35833, 10, -4 },
{ 43102, 10, -4 },
{ 35748, 10, -4 },
{ 30972, 10, -4 },
{ 6106, 10, -3 },
{ 55727, 10, -4 },
{ 50747, 10, -4 },
{ 5608, 10, -3 },
{ 67873, 10, -4 },
{ 32025, 10, -4 },
{ 52349, 10, -4 },
{ 43678, 10, -4 },
{ 7265, 10, -3 },
{ 67317, 10, -4 },
{ 36942, 10, -4 },
{ 28271, 10, -4 },
{ 29284, 10, -4 },
{ 26821, 10, -4 },
{ 40545, 10, -4 },
{ 2, 10, 0 },
{ 23069, 10, -4 },
{ 2261, 10, -3 },
{ 31366, 10, -4 },
{ 86019, 10, -4 },
{ 75515, 10, -4 },
{ 91371, 10, -4 },
{ 84186, 10, -4 }
},
y {
{ 43655, 10, -4 },
{ 72202, 10, -4 },
{ 36964, 10, -4 },
{ 7109, 10, -4 },
{ 62202, 10, -4 },
{ 47202, 10, -4 },
{ 417, 10, -4 },
{ -16566, 10, -4 },
{ 42122, 10, -4 },
{ -49001, 10, -4 },
{ 47256, 10, -4 },
{ 24092, 10, -4 },
{ 57202, 10, -4 },
{ 23581, 10, -4 },
{ 13845, 10, -4 },
{ 13289, 10, -4 },
{ -12965, 10, -4 },
{ 182, 10, -3 },
{ -36129, 10, -4 },
{ -55181, 10, -4 },
{ -62384, 10, -4 },
{ -68053, 10, -4 },
{ -5158, 10, -3 },
{ 57202, 10, -4 },
{ 61269, 10, -4 },
{ 53838, 10, -4 },
{ 45177, 10, -4 },
{ 40565, 10, -4 },
{ 30784, 10, -4 },
{ 62202, 10, -4 },
{ 27694, 10, -4 },
{ 20491, 10, -4 },
{ 27182, 10, -4 },
{ 1071, 10, -3 },
{ 62202, 10, -4 },
{ 17912, 10, -4 },
{ 1998, 10, -3 },
{ 4018, 10, -4 },
{ 762, 10, -3 },
{ 72202, 10, -4 },
{ 1689, 10, -3 },
{ -3184, 10, -4 },
{ 10481, 10, -4 },
{ 57202, 10, -4 },
{ -94, 10, -4 },
{ 29762, 10, -4 },
{ 3507, 10, -4 },
{ 3899, 10, -4 },
{ -29438, 10, -4 },
{ -6785, 10, -4 },
{ 9688, 10, -4 },
{ 32852, 10, -4 },
{ -19657, 10, -4 },
{ -32528, 10, -4 },
{ -4231, 10, -3 },
{ 42633, 10, -4 },
{ 26161, 10, -4 },
{ -454, 10, -2 },
{ 45724, 10, -4 },
{ 29251, 10, -4 },
{ -45911, 10, -4 },
{ 39032, 10, -4 },
{ -52602, 10, -4 },
{ -58272, 10, -4 },
{ -69075, 10, -4 },
{ 53825, 10, -4 },
{ 64913, 10, -4 },
{ 66638, 10, -4 },
{ 50193, 10, -4 },
{ 58445, 10, -4 },
{ 39281, 10, -4 },
{ 42656, 10, -4 },
{ 327, 10, -2 },
{ 2791, 10, -3 },
{ 33833, 10, -4 },
{ 18028, 10, -4 },
{ 51002, 10, -4 },
{ 26556, 10, -4 },
{ 12626, 10, -4 },
{ 56002, 10, -4 },
{ 29646, 10, -4 },
{ 13916, 10, -4 },
{ 8626, 10, -4 },
{ -13, 10, -3 },
{ -589, 10, -4 },
{ 1723, 10, -4 },
{ 5704, 10, -4 },
{ 13516, 10, -4 },
{ 72202, 10, -4 },
{ 78402, 10, -4 },
{ 72202, 10, -4 },
{ 16945, 10, -4 },
{ -51, 10, -2 },
{ 11129, 10, -4 },
{ -6158, 10, -4 },
{ 29978, 10, -4 },
{ 35901, 10, -4 },
{ 15205, 10, -4 },
{ -249, 10, -4 },
{ -14881, 10, -4 },
{ -35503, 10, -4 },
{ -2177, 10, -4 },
{ -10934, 10, -4 },
{ -11393, 10, -4 },
{ 10977, 10, -4 },
{ 15752, 10, -4 },
{ 8399, 10, -4 },
{ -32312, 10, -4 },
{ -26389, 10, -4 },
{ -42526, 10, -4 },
{ -48449, 10, -4 },
{ 59102, 10, -4 },
{ -34214, 10, -4 },
{ 46782, 10, -4 },
{ 20096, 10, -4 },
{ -45184, 10, -4 },
{ -3926, 10, -3 },
{ 51788, 10, -4 },
{ 25102, 10, -4 },
{ -47344, 10, -4 },
{ -54925, 10, -4 },
{ -643, 10, -2 },
{ 48187, 10, -4 },
{ -64468, 10, -4 },
{ -73224, 10, -4 },
{ -73682, 10, -4 },
{ -69969, 10, -4 },
{ -72202, 10, -4 },
{ -53496, 10, -4 },
{ -45516, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
aromatic,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
15,
18,
18,
24,
29,
32,
35,
36,
37,
42,
49,
52,
52,
56,
57,
59,
60
},
aid2 {
36,
48,
43,
48,
30,
12,
14,
13,
43,
16,
17,
19,
56,
57,
59,
60,
62,
62
}
}
}
}
}
},
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 { 167, 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 13
},
{
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 12
},
{
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 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 "2021.10.14"
},
value binary '00000371F07FFC00000000000000000000000000000162C000003000
0000000000000001C000001E00100800000D2CC19E043F9E97C99200A80335F77C0002802DB132
A009D981BE78888A6E32C2D9339470002CD613D8D8279CC9A08E20000000000000004000000000
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 "(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-
5-guanidino-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methyl-butanoyl
]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]amino]-3-(1H-imi
dazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoic 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)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)
-5-(diaminomethylideneamino)-2-[[2-(methylamino)-1-oxoethyl]amino]-1-oxopentyl
]amino]-3-methyl-1-oxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-me
thyl-1-oxobutyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]-2-pyrrolidinyl]-oxome
thyl]amino]propanoic 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)-2-[[(2S)-1-[(2S)-2-[[(2S)
-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2
-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-h
ydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-
yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoic 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)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-
5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3
-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]am
ino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoic 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)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-
5-[bis(azanyl)methylideneamino]-2-[2-(methylamino)ethanoylamino]pentanoyl]amin
o]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butan
oyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]carbonylamino]propano
ic 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)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-
5-guanidino-2-(sarcosylamino)pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hy
droxyphenyl)propanoyl]amino]-3-methyl-butanoyl]amino]-3-(1H-imidazol-5-yl)prop
anoyl]prolyl]amino]propionic 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/C42H65N13O10/c1-22(2)33(53-35(58)28(50-32(57)20-4
5-6)9-7-15-47-42(43)44)38(61)51-29(17-25-11-13-27(56)14-12-25)36(59)54-34(23(3
)4)39(62)52-30(18-26-19-46-21-48-26)40(63)55-16-8-10-31(55)37(60)49-24(5)41(64
)65/h11-14,19,21-24,28-31,33-34,45,56H,7-10,15-18,20H2,1-6H3,(H,46,48)(H,49,60
)(H,50,57)(H,51,61)(H,52,62)(H,53,58)(H,54,59)(H,64,65)(H4,43,44,47)/t24-,28-,
29-,30-,31-,33-,34-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "PFGWGEPQIUAZME-NXSMLHPHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -26, 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 "911.49773532"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C42H65N13O10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "912.0"
},
{
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)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)C)C(=O)NC(CC2=C
N=CN2)C(=O)N3CCCC3C(=O)NC(C)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)CNC"
},
{
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(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CN=CN2)NC(
=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=
C(N)N)NC(=O)CNC"
},
{
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 { 358, 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 "911.49773532"
}
},
count {
heavy-atom 65,
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 512
}
}
}