PC-Compounds ::= {
{
id {
id cid 49863547
},
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 {
s,
s,
o,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
6,
7,
7,
8,
9,
10,
10,
11,
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,
29,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
35,
35,
36,
37,
37,
39,
39,
40,
40,
40,
41,
42,
42,
42,
43,
44,
44,
44,
45,
45,
46,
46,
46,
47,
47,
47,
49,
49,
50,
50,
51,
51,
53,
53,
53,
54,
54,
54,
55,
55,
56,
56,
57,
58,
59,
60,
60,
61,
62,
62,
63,
63,
63,
64,
64,
65,
65,
65,
66,
66,
68,
68,
69
},
aid2 {
2,
45,
66,
28,
29,
34,
36,
38,
108,
38,
48,
52,
123,
52,
58,
67,
24,
27,
29,
28,
31,
78,
30,
36,
84,
34,
40,
86,
37,
48,
90,
41,
43,
98,
42,
58,
100,
59,
61,
113,
60,
67,
115,
63,
126,
127,
25,
28,
70,
26,
71,
72,
27,
73,
74,
75,
76,
30,
32,
77,
33,
34,
79,
38,
80,
81,
35,
82,
83,
39,
41,
37,
45,
85,
43,
49,
46,
52,
87,
88,
44,
48,
89,
51,
47,
91,
92,
93,
94,
50,
95,
96,
53,
54,
97,
56,
99,
55,
59,
57,
101,
102,
103,
104,
105,
106,
107,
61,
62,
57,
109,
110,
60,
111,
65,
112,
64,
68,
114,
66,
67,
116,
69,
120,
117,
118,
119,
121,
122,
69,
124,
125
},
order {
single,
single,
single,
double,
double,
double,
double,
single,
single,
double,
double,
single,
single,
double,
double,
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,
double,
single,
single,
single,
single,
double,
single,
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,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 24,
above 14,
top 25,
bottom 28,
below 70,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 16,
top 32,
bottom 29,
below 77,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 15,
top 33,
bottom 34,
below 79,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 18,
top 45,
bottom 36,
below 85,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 17,
top 46,
bottom 52,
below 87,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 20,
top 44,
bottom 48,
below 89,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 22,
top 65,
bottom 58,
below 112,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 23,
top 66,
bottom 67,
below 116,
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 {
{ 147045, 10, -4 },
{ 143608, 10, -4 },
{ 79244, 10, -4 },
{ 9402, 10, -3 },
{ 72566, 10, -4 },
{ 134992, 10, -4 },
{ 109935, 10, -4 },
{ 9653, 10, -3 },
{ 108098, 10, -4 },
{ 72101, 10, -4 },
{ 75673, 10, -4 },
{ 104204, 10, -4 },
{ 133299, 10, -4 },
{ 92763, 10, -4 },
{ 66353, 10, -4 },
{ 117497, 10, -4 },
{ 56103, 10, -4 },
{ 124365, 10, -4 },
{ 46783, 10, -4 },
{ 117492, 10, -4 },
{ 65143, 10, -4 },
{ 130321, 10, -4 },
{ 153001, 10, -4 },
{ 82816, 10, -4 },
{ 8072, 10, -3 },
{ 89372, 10, -4 },
{ 96815, 10, -4 },
{ 76138, 10, -4 },
{ 100435, 10, -4 },
{ 109826, 10, -4 },
{ 59674, 10, -4 },
{ 111545, 10, -4 },
{ 49889, 10, -4 },
{ 62781, 10, -4 },
{ 46783, 10, -4 },
{ 127343, 10, -4 },
{ 130779, 10, -4 },
{ 106531, 10, -4 },
{ 3732, 10, -3 },
{ 59209, 10, -4 },
{ 52619, 10, -4 },
{ 111076, 10, -4 },
{ 3732, 10, -3 },
{ 101077, 10, -4 },
{ 14063, 10, -3 },
{ 52531, 10, -4 },
{ 96092, 10, -4 },
{ 114513, 10, -4 },
{ 2866, 10, -3 },
{ 55637, 10, -4 },
{ 2866, 10, -3 },
{ 68994, 10, -4 },
{ 101106, 10, -4 },
{ 86092, 10, -4 },
{ 49801, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 114055, 10, -4 },
{ 651, 10, -2 },
{ 120471, 10, -4 },
{ 55707, 10, -4 },
{ 3986, 10, -3 },
{ 146586, 10, -4 },
{ 51671, 10, -4 },
{ 117034, 10, -4 },
{ 150023, 10, -4 },
{ 136735, 10, -4 },
{ 35824, 10, -4 },
{ 4173, 10, -3 },
{ 85048, 10, -4 },
{ 74827, 10, -4 },
{ 78189, 10, -4 },
{ 85719, 10, -4 },
{ 93972, 10, -4 },
{ 10045, 10, -3 },
{ 10219, 10, -3 },
{ 10876, 10, -3 },
{ 64427, 10, -4 },
{ 57748, 10, -4 },
{ 115792, 10, -4 },
{ 117091, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 119628, 10, -4 },
{ 124671, 10, -4 },
{ 50036, 10, -4 },
{ 6335, 10, -3 },
{ 58819, 10, -4 },
{ 108446, 10, -4 },
{ 126495, 10, -4 },
{ 95247, 10, -4 },
{ 102143, 10, -4 },
{ 146005, 10, -4 },
{ 13852, 10, -3 },
{ 47062, 10, -4 },
{ 48705, 10, -4 },
{ 92982, 10, -4 },
{ 48709, 10, -4 },
{ 2866, 10, -3 },
{ 121469, 10, -4 },
{ 2866, 10, -3 },
{ 106471, 10, -4 },
{ 104216, 10, -4 },
{ 95742, 10, -4 },
{ 86103, 10, -4 },
{ 79892, 10, -4 },
{ 86081, 10, -4 },
{ 105942, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 70103, 10, -4 },
{ 124448, 10, -4 },
{ 70177, 10, -4 },
{ 36198, 10, -4 },
{ 136151, 10, -4 },
{ 144456, 10, -4 },
{ 111212, 10, -4 },
{ 114903, 10, -4 },
{ 122856, 10, -4 },
{ 55333, 10, -4 },
{ 155387, 10, -4 },
{ 154016, 10, -4 },
{ 78168, 10, -4 },
{ 2966, 10, -3 },
{ 39228, 10, -4 },
{ 159109, 10, -4 },
{ 15087, 10, -3 }
},
y {
{ -14859, 10, -4 },
{ -2425, 10, -3 },
{ -10017, 10, -4 },
{ -11851, 10, -4 },
{ -2574, 10, -4 },
{ -24739, 10, -4 },
{ -50864, 10, -4 },
{ -41444, 10, -4 },
{ 4717, 10, -4 },
{ 2388, 10, -3 },
{ 6932, 10, -4 },
{ -31127, 10, -4 },
{ -52423, 10, -4 },
{ -25937, 10, -4 },
{ -21584, 10, -4 },
{ -16544, 10, -4 },
{ 2807, 10, -4 },
{ -1235, 10, -4 },
{ -41803, 10, -4 },
{ -20017, 10, -4 },
{ 42249, 10, -4 },
{ -3536, 10, -3 },
{ -48984, 10, -4 },
{ -26965, 10, -4 },
{ -36743, 10, -4 },
{ -41758, 10, -4 },
{ -35079, 10, -4 },
{ -19522, 10, -4 },
{ -19522, 10, -4 },
{ -22959, 10, -4 },
{ -14141, 10, -4 },
{ -3281, 10, -3 },
{ -16203, 10, -4 },
{ -4636, 10, -4 },
{ -25708, 10, -4 },
{ -18298, 10, -4 },
{ -8907, 10, -4 },
{ -41461, 10, -4 },
{ -28756, 10, -4 },
{ 12312, 10, -4 },
{ -33756, 10, -4 },
{ -12346, 10, -4 },
{ -38756, 10, -4 },
{ -12327, 10, -4 },
{ -7187, 10, -4 },
{ 19755, 10, -4 },
{ -366, 10, -3 },
{ -2955, 10, -4 },
{ -23756, 10, -4 },
{ 29261, 10, -4 },
{ -43756, 10, -4 },
{ 14375, 10, -4 },
{ 4992, 10, -4 },
{ -3642, 10, -4 },
{ 37308, 10, -4 },
{ -28756, 10, -4 },
{ -38756, 10, -4 },
{ -29408, 10, -4 },
{ 32308, 10, -4 },
{ -37079, 10, -4 },
{ 45378, 10, -4 },
{ 38388, 10, -4 },
{ -41312, 10, -4 },
{ 54527, 10, -4 },
{ -4647, 10, -3 },
{ -31921, 10, -4 },
{ -43032, 10, -4 },
{ 47537, 10, -4 },
{ 55607, 10, -4 },
{ -21181, 10, -4 },
{ -34817, 10, -4 },
{ -42402, 10, -4 },
{ -46767, 10, -4 },
{ -45914, 10, -4 },
{ -40102, 10, -4 },
{ -31989, 10, -4 },
{ -16851, 10, -4 },
{ -27477, 10, -4 },
{ -20034, 10, -4 },
{ -37327, 10, -4 },
{ -30037, 10, -4 },
{ -10007, 10, -4 },
{ -1533, 10, -3 },
{ -10722, 10, -4 },
{ -9973, 10, -4 },
{ 1529, 10, -4 },
{ 7698, 10, -4 },
{ -33756, 10, -4 },
{ -17961, 10, -4 },
{ 4587, 10, -4 },
{ -14438, 10, -4 },
{ -18435, 10, -4 },
{ -4096, 10, -4 },
{ -1357, 10, -4 },
{ 22676, 10, -4 },
{ 14876, 10, -4 },
{ -9024, 10, -4 },
{ -47696, 10, -4 },
{ -17556, 10, -4 },
{ -24773, 10, -4 },
{ -49956, 10, -4 },
{ 1883, 10, -4 },
{ 10356, 10, -4 },
{ 8101, 10, -4 },
{ 2558, 10, -4 },
{ -3631, 10, -4 },
{ -9842, 10, -4 },
{ -55607, 10, -4 },
{ -25656, 10, -4 },
{ -41856, 10, -4 },
{ 28646, 10, -4 },
{ -41836, 10, -4 },
{ 45867, 10, -4 },
{ 33384, 10, -4 },
{ -3325, 10, -3 },
{ -47135, 10, -4 },
{ -4434, 10, -3 },
{ -52293, 10, -4 },
{ -48601, 10, -4 },
{ 5953, 10, -3 },
{ -3503, 10, -3 },
{ -27179, 10, -4 },
{ 25158, 10, -4 },
{ 48206, 10, -4 },
{ 6128, 10, -3 },
{ -47918, 10, -4 },
{ -54806, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic
},
aid1 {
19,
19,
21,
21,
24,
30,
31,
35,
35,
37,
39,
39,
40,
42,
43,
49,
50,
50,
51,
55,
55,
56,
60,
61,
62,
63,
64,
68
},
aid2 {
41,
43,
59,
61,
28,
16,
15,
39,
41,
36,
43,
49,
17,
44,
51,
56,
55,
59,
57,
61,
62,
57,
65,
64,
68,
23,
69,
69
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 19, 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 "2021.05.07"
},
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 11
},
{
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 16
},
{
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 '00000371F07FFC00600000000000000000000000000162C580003060
0000000000005801FE00001E04100800000D28C5DE04BEC8F3C99200A80335F75C008280203102
2008D9A1B864980A60FAC091B1946008669600D8C807BFD9F28E80000000000200000000000000
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 "(3S)-3-[[(4R,7S,10S,13R)-13-amino-7-isobutyl-10-methyl-6,9
,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-4-[(2S)-
2-[[(1S)-2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-(1H-indol-3-ylmeth
yl)-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-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 "(3S)-3-[[[(4R,7S,10S,13R)-13-amino-10-methyl-7-(2-methylpr
opyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradec-4-yl]-oxomethyl]amin
o]-4-[(2S)-2-[[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-in
dol-3-yl)-1-oxopropan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-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 "(3S)-3-[[(4R,7S,10S,13R
)-13-amino-10-methyl-7-(2-methylpropyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triaza
cyclotetradecane-4-carbonyl]amino]-4-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-
oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-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 "(3S)-3-[[(4R,7S,10S,13R)-13-amino-10-methyl-7-(2-methylpro
pyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-
4-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-
3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-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 "(3S)-3-[[(4R,7S,10S,13R)-13-azanyl-10-methyl-7-(2-methylpr
opyl)-6,9,12-tris(oxidanylidene)-1,2-dithia-5,8,11-triazacyclotetradec-4-yl]ca
rbonylamino]-4-[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-3-(1H-indol-3-yl)-1-o
xidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]carbamo
yl]pyrrolidin-1-yl]-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 "(3S)-3-[[(4R,7S,10S,13R)-13-amino-7-isobutyl-6,9,12-triket
o-10-methyl-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-4-[(2S)
-2-[[(1S)-2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-(1H-indol-3-ylmet
hyl)-2-keto-ethyl]carbamoyl]pyrrolidino]-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/C46H58N10O11S2/c1-23(2)15-32-41(61)55-36(22-69-68
-21-29(47)40(60)50-24(3)39(59)51-32)43(63)53-34(18-38(57)58)45(65)56-14-8-13-3
7(56)44(64)52-33(16-25-19-48-30-11-6-4-9-27(25)30)42(62)54-35(46(66)67)17-26-2
0-49-31-12-7-5-10-28(26)31/h4-7,9-12,19-20,23-24,29,32-37,48-49H,8,13-18,21-22
,47H2,1-3H3,(H,50,60)(H,51,59)(H,52,64)(H,53,63)(H,54,62)(H,55,61)(H,57,58)(H,
66,67)/t24-,29-,32-,33-,34-,35-,36-,37-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MDCUGGQOKOLFIX-ISAGUOPWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -9, 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 "990.37279505"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C46H58N10O11S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "991.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C(=O)NC(C(=O)NC(CSSCC(C(=O)N1)N)C(=O)NC(CC(=O)O)C(=O)N2
CCCC2C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC5=CNC6=CC=CC=C65)C(=O)O)CC(C)C"
},
{
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]1C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N1)N)C(=O)
N[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](C
C5=CNC6=CC=CC=C65)C(=O)O)CC(C)C"
},
{
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 "990.37279505"
}
},
count {
heavy-atom 69,
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
}
}
}