PC-Compounds ::= {
{
id {
id cid 25157649
},
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
},
element {
o,
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
6,
7,
8,
9,
9,
10,
10,
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,
27,
27,
27,
29,
29,
29,
31,
31,
31,
32,
32,
34,
34,
35,
36,
37,
37,
38,
38,
38,
39,
39,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
46,
46,
46,
47,
47,
48,
48,
49,
49,
50,
50,
50,
51,
52,
52,
53,
54,
54,
54,
55,
55,
56,
56,
57,
57,
59,
59,
60,
60,
62,
62,
63,
63,
64,
64,
66
},
aid2 {
28,
30,
34,
101,
37,
102,
33,
40,
41,
53,
58,
117,
61,
118,
61,
62,
121,
65,
23,
28,
71,
25,
33,
76,
30,
31,
77,
27,
40,
82,
35,
36,
83,
38,
53,
94,
41,
50,
95,
57,
115,
116,
65,
119,
120,
24,
30,
67,
26,
68,
69,
28,
29,
70,
32,
36,
33,
34,
72,
39,
73,
74,
37,
41,
75,
35,
42,
44,
78,
45,
79,
46,
80,
40,
43,
81,
48,
49,
47,
84,
52,
85,
86,
87,
88,
89,
51,
90,
91,
92,
93,
51,
96,
55,
97,
56,
98,
54,
61,
99,
100,
59,
60,
57,
65,
103,
104,
58,
105,
58,
106,
62,
107,
63,
108,
64,
109,
110,
111,
66,
112,
66,
113,
114
},
order {
double,
double,
single,
single,
single,
single,
double,
double,
double,
double,
single,
single,
single,
single,
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,
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 23,
above 14,
top 24,
bottom 30,
below 67,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 15,
top 29,
bottom 28,
below 70,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 17,
top 34,
bottom 33,
below 72,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 16,
top 37,
bottom 41,
below 75,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 3,
top 27,
bottom 44,
below 78,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 4,
top 31,
bottom 46,
below 80,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 19,
top 43,
bottom 40,
below 81,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 20,
top 54,
bottom 61,
below 99,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 21,
top 62,
bottom 53,
below 107,
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
},
conformers {
{
x {
{ 80675, 10, -4 },
{ 73996, 10, -4 },
{ 119815, 10, -4 },
{ 73531, 10, -4 },
{ 9046, 10, -3 },
{ 126493, 10, -4 },
{ 44176, 10, -4 },
{ 136278, 10, -4 },
{ 107854, 10, -4 },
{ 46817, 10, -4 },
{ 63281, 10, -4 },
{ 169205, 10, -4 },
{ 37032, 10, -4 },
{ 67783, 10, -4 },
{ 94032, 10, -4 },
{ 57533, 10, -4 },
{ 113602, 10, -4 },
{ 48213, 10, -4 },
{ 13985, 10, -3 },
{ 57068, 10, -4 },
{ 155849, 10, -4 },
{ 24141, 10, -4 },
{ 61105, 10, -4 },
{ 5132, 10, -3 },
{ 84247, 10, -4 },
{ 48213, 10, -4 },
{ 106923, 10, -4 },
{ 77568, 10, -4 },
{ 8114, 10, -3 },
{ 64211, 10, -4 },
{ 60639, 10, -4 },
{ 38751, 10, -4 },
{ 97138, 10, -4 },
{ 11003, 10, -3 },
{ 38751, 10, -4 },
{ 54049, 10, -4 },
{ 70424, 10, -4 },
{ 130065, 10, -4 },
{ 87818, 10, -4 },
{ 123387, 10, -4 },
{ 53961, 10, -4 },
{ 3009, 10, -3 },
{ 126959, 10, -4 },
{ 103351, 10, -4 },
{ 3009, 10, -3 },
{ 77103, 10, -4 },
{ 2143, 10, -3 },
{ 84712, 10, -4 },
{ 97603, 10, -4 },
{ 50389, 10, -4 },
{ 2143, 10, -3 },
{ 133637, 10, -4 },
{ 142957, 10, -4 },
{ 40604, 10, -4 },
{ 9139, 10, -3 },
{ 104282, 10, -4 },
{ 152742, 10, -4 },
{ 101175, 10, -4 },
{ 143422, 10, -4 },
{ 13053, 10, -3 },
{ 53496, 10, -4 },
{ 15942, 10, -3 },
{ 150101, 10, -4 },
{ 137209, 10, -4 },
{ 33926, 10, -4 },
{ 146994, 10, -4 },
{ 59178, 10, -4 },
{ 51114, 10, -4 },
{ 45181, 10, -4 },
{ 88387, 10, -4 },
{ 65857, 10, -4 },
{ 104997, 10, -4 },
{ 75671, 10, -4 },
{ 77314, 10, -4 },
{ 54573, 10, -4 },
{ 98172, 10, -4 },
{ 51466, 10, -4 },
{ 114171, 10, -4 },
{ 60249, 10, -4 },
{ 76491, 10, -4 },
{ 131991, 10, -4 },
{ 111676, 10, -4 },
{ 50139, 10, -4 },
{ 3009, 10, -3 },
{ 121489, 10, -4 },
{ 123133, 10, -4 },
{ 107966, 10, -4 },
{ 99211, 10, -4 },
{ 98737, 10, -4 },
{ 3009, 10, -3 },
{ 72488, 10, -4 },
{ 81244, 10, -4 },
{ 81718, 10, -4 },
{ 143991, 10, -4 },
{ 63134, 10, -4 },
{ 16061, 10, -4 },
{ 78645, 10, -4 },
{ 9953, 10, -3 },
{ 48463, 10, -4 },
{ 16061, 10, -4 },
{ 121741, 10, -4 },
{ 79598, 10, -4 },
{ 3534, 10, -3 },
{ 42917, 10, -4 },
{ 89464, 10, -4 },
{ 110349, 10, -4 },
{ 148601, 10, -4 },
{ 145348, 10, -4 },
{ 124464, 10, -4 },
{ 154157, 10, -4 },
{ 161733, 10, -4 },
{ 156167, 10, -4 },
{ 135283, 10, -4 },
{ 151135, 10, -4 },
{ 161915, 10, -4 },
{ 151708, 10, -4 },
{ 105928, 10, -4 },
{ 48744, 10, -4 },
{ 2, 10, 0 },
{ 22214, 10, -4 },
{ 173346, 10, -4 }
},
y {
{ -3722, 10, -4 },
{ 3722, 10, -4 },
{ 4527, 10, -4 },
{ 30175, 10, -4 },
{ -1659, 10, -4 },
{ -2916, 10, -4 },
{ 23988, 10, -4 },
{ -854, 10, -4 },
{ -59947, 10, -4 },
{ 59947, 10, -4 },
{ 54566, 10, -4 },
{ -11615, 10, -4 },
{ 57885, 10, -4 },
{ -15289, 10, -4 },
{ -18608, 10, -4 },
{ 9102, 10, -4 },
{ -14483, 10, -4 },
{ -35508, 10, -4 },
{ -17802, 10, -4 },
{ 35556, 10, -4 },
{ 3271, 10, -4 },
{ 46317, 10, -4 },
{ -7846, 10, -4 },
{ -9908, 10, -4 },
{ -2067, 10, -3 },
{ -19413, 10, -4 },
{ -704, 10, -3 },
{ -13227, 10, -4 },
{ -30175, 10, -4 },
{ 1659, 10, -4 },
{ 18608, 10, -4 },
{ -22461, 10, -4 },
{ -9102, 10, -4 },
{ 2465, 10, -4 },
{ -32461, 10, -4 },
{ -27461, 10, -4 },
{ 2067, 10, -3 },
{ -19864, 10, -4 },
{ -37618, 10, -4 },
{ -12421, 10, -4 },
{ 26051, 10, -4 },
{ -17461, 10, -4 },
{ -29369, 10, -4 },
{ 9908, 10, -4 },
{ -37461, 10, -4 },
{ 13227, 10, -4 },
{ -22461, 10, -4 },
{ -47123, 10, -4 },
{ -35556, 10, -4 },
{ 42999, 10, -4 },
{ -32461, 10, -4 },
{ -36812, 10, -4 },
{ -8297, 10, -4 },
{ 40937, 10, -4 },
{ -54566, 10, -4 },
{ -42999, 10, -4 },
{ -6234, 10, -4 },
{ -52504, 10, -4 },
{ -3475, 10, -3 },
{ -46317, 10, -4 },
{ 52504, 10, -4 },
{ -13677, 10, -4 },
{ -42193, 10, -4 },
{ -5376, 10, -3 },
{ 4838, 10, -3 },
{ -51698, 10, -4 },
{ -13739, 10, -4 },
{ -3711, 10, -4 },
{ -9035, 10, -4 },
{ -25284, 10, -4 },
{ -21182, 10, -4 },
{ -12933, 10, -4 },
{ -27255, 10, -4 },
{ -35054, 10, -4 },
{ 17329, 10, -4 },
{ -23222, 10, -4 },
{ 7824, 10, -4 },
{ -215, 10, -3 },
{ -27461, 10, -4 },
{ 21948, 10, -4 },
{ -13971, 10, -4 },
{ -20376, 10, -4 },
{ -41401, 10, -4 },
{ -11261, 10, -4 },
{ -26449, 10, -4 },
{ -34248, 10, -4 },
{ 14049, 10, -4 },
{ 14523, 10, -4 },
{ 5767, 10, -4 },
{ -43661, 10, -4 },
{ 9086, 10, -4 },
{ 8612, 10, -4 },
{ 17367, 10, -4 },
{ -22416, 10, -4 },
{ 36834, 10, -4 },
{ -19361, 10, -4 },
{ -48402, 10, -4 },
{ -29662, 10, -4 },
{ 37106, 10, -4 },
{ -35561, 10, -4 },
{ 1042, 10, -3 },
{ 31454, 10, -4 },
{ 3766, 10, -3 },
{ 35184, 10, -4 },
{ -60459, 10, -4 },
{ -4172, 10, -3 },
{ -162, 10, -3 },
{ -28857, 10, -4 },
{ -47596, 10, -4 },
{ -16954, 10, -4 },
{ -1943, 10, -3 },
{ -40914, 10, -4 },
{ -59654, 10, -4 },
{ -56313, 10, -4 },
{ 4549, 10, -4 },
{ 7885, 10, -4 },
{ -6584, 10, -3 },
{ 6584, 10, -3 },
{ 50932, 10, -4 },
{ 40424, 10, -4 },
{ -1623, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
wedge-up,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
18,
18,
23,
25,
26,
26,
27,
31,
32,
32,
34,
35,
37,
38,
39,
39,
42,
45,
47,
48,
49,
50,
52,
52,
55,
56,
57,
59,
60,
63,
64
},
aid2 {
35,
36,
14,
15,
32,
36,
17,
16,
35,
42,
3,
45,
4,
19,
48,
49,
47,
51,
51,
55,
56,
20,
59,
60,
58,
58,
21,
63,
64,
66,
66
}
}
}
}
}
},
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 { 168, 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 14
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 14
},
{
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 24
},
{
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 '00000371F07FFC000000000000000000000000000001600000003060
C000000000005801F400001E00100800000C3CE19E063ECEF2C99200A80335F75C008280203122
2008D9A1BE6C980A76FEC2D1B394700866F611D8D807BFC9E08EA0000000000200004000000000
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)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[
[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-
hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)p
ropanoyl]amino]-3-hydroxy-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 "2021.05.07"
},
value sval "(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[
[(2S)-2-[[(2S)-2-amino-3-hydroxy-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino
]-3-hydroxy-1-oxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-(1H-ind
ol-3-yl)-1-oxopropyl]amino]-3-hydroxy-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 "2021.05.07"
},
value sval "(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-
2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]a
mino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]am
ino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[
[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hy
droxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)prop
anoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S)-4-azanyl-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-
[[(2S)-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]
-3-oxidanyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-
yl)propanoyl]amino]-3-oxidanyl-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 "2021.05.07"
},
value sval "(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[
[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-
hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)p
ropanoyl]amino]-3-hydroxy-butanoyl]amino]-4-keto-butyric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C44H55N9O13/c1-22(55)36(52-40(61)32(48-38(59)29(4
5)21-54)16-24-8-4-3-5-9-24)42(63)50-31(17-25-12-14-27(57)15-13-25)39(60)49-33(
18-26-20-47-30-11-7-6-10-28(26)30)41(62)53-37(23(2)56)43(64)51-34(44(65)66)19-
35(46)58/h3-15,20,22-23,29,31-34,36-37,47,54-57H,16-19,21,45H2,1-2H3,(H2,46,58
)(H,48,59)(H,49,60)(H,50,63)(H,51,64)(H,52,61)(H,53,62)(H,65,66)/t22-,23-,29+,
31+,32+,33+,34+,36+,37+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XAZTXEWNXUAENL-HIULURKYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -46, 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 "917.39193284"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C44H55N9O13"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "918.0"
},
{
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(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CNC3=CC=CC=C32)C(
=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CO)N)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC
2=CNC3=CC=CC=C32)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)[C@
H](CC4=CC=CC=C4)NC(=O)[C@H](CO)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 "2021.05.07"
},
value fval { 378, 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 "917.39193284"
}
},
count {
heavy-atom 66,
atom-chiral 9,
atom-chiral-def 9,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}