PC-Compounds ::= {
{
id {
id cid 49863546
},
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
},
element {
s,
s,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
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,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
31,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
37,
37,
38,
38,
38,
39,
39,
40,
41,
41,
42,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
52,
52,
52,
53,
53,
56,
58,
58,
58,
59,
59,
60,
60,
60,
61,
61,
61,
62,
62,
63,
63,
63
},
aid2 {
2,
35,
41,
30,
31,
36,
43,
53,
119,
54,
55,
57,
59,
120,
64,
121,
64,
26,
29,
31,
30,
33,
74,
32,
80,
81,
36,
38,
83,
40,
42,
87,
43,
46,
92,
45,
55,
99,
48,
57,
104,
50,
54,
105,
62,
65,
65,
122,
123,
65,
124,
125,
27,
30,
66,
28,
67,
68,
29,
69,
70,
71,
72,
32,
35,
73,
34,
36,
75,
37,
76,
77,
78,
79,
39,
40,
41,
43,
82,
42,
44,
84,
85,
86,
47,
51,
88,
49,
54,
89,
57,
59,
90,
56,
93,
53,
55,
91,
58,
94,
95,
52,
64,
96,
56,
98,
60,
61,
97,
63,
100,
103,
62,
101,
102,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118
},
order {
single,
single,
single,
double,
double,
double,
double,
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,
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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
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
}
},
stereo {
tetrahedral {
center 26,
above 14,
top 27,
bottom 30,
below 66,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 16,
top 35,
bottom 31,
below 73,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 15,
top 34,
bottom 36,
below 75,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 17,
top 41,
bottom 43,
below 82,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 20,
top 49,
bottom 54,
below 89,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 46,
above 19,
top 59,
bottom 57,
below 90,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 21,
top 53,
bottom 55,
below 91,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 22,
top 52,
bottom 64,
below 96,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 7,
top 48,
bottom 63,
below 100,
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
},
conformers {
{
x {
{ 159292, 10, -4 },
{ 159292, 10, -4 },
{ 171613, 10, -4 },
{ 167953, 10, -4 },
{ 150632, 10, -4 },
{ 141972, 10, -4 },
{ 88671, 10, -4 },
{ 6135, 10, -3 },
{ 88671, 10, -4 },
{ 115991, 10, -4 },
{ 115991, 10, -4 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 185273, 10, -4 },
{ 176613, 10, -4 },
{ 185273, 10, -4 },
{ 159292, 10, -4 },
{ 192362, 10, -4 },
{ 133312, 10, -4 },
{ 78671, 10, -4 },
{ 105991, 10, -4 },
{ 5135, 10, -3 },
{ 5269, 10, -3 },
{ 4403, 10, -3 },
{ 6135, 10, -3 },
{ 185273, 10, -4 },
{ 194735, 10, -4 },
{ 200571, 10, -4 },
{ 194735, 10, -4 },
{ 176613, 10, -4 },
{ 176613, 10, -4 },
{ 176613, 10, -4 },
{ 167953, 10, -4 },
{ 167953, 10, -4 },
{ 167953, 10, -4 },
{ 159292, 10, -4 },
{ 176613, 10, -4 },
{ 150632, 10, -4 },
{ 177643, 10, -4 },
{ 185691, 10, -4 },
{ 150632, 10, -4 },
{ 187428, 10, -4 },
{ 141972, 10, -4 },
{ 170965, 10, -4 },
{ 7001, 10, -3 },
{ 124651, 10, -4 },
{ 190535, 10, -4 },
{ 97331, 10, -4 },
{ 7001, 10, -3 },
{ 4269, 10, -3 },
{ 174072, 10, -4 },
{ 4269, 10, -3 },
{ 97331, 10, -4 },
{ 6135, 10, -3 },
{ 88671, 10, -4 },
{ 183857, 10, -4 },
{ 115991, 10, -4 },
{ 6135, 10, -3 },
{ 124651, 10, -4 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 6135, 10, -3 },
{ 105991, 10, -4 },
{ 3403, 10, -3 },
{ 5269, 10, -3 },
{ 186173, 10, -4 },
{ 192225, 10, -4 },
{ 200109, 10, -4 },
{ 20518, 10, -3 },
{ 20518, 10, -3 },
{ 200109, 10, -4 },
{ 192225, 10, -4 },
{ 176613, 10, -4 },
{ 181982, 10, -4 },
{ 173322, 10, -4 },
{ 161847, 10, -4 },
{ 165832, 10, -4 },
{ 171938, 10, -4 },
{ 163967, 10, -4 },
{ 185273, 10, -4 },
{ 190643, 10, -4 },
{ 150632, 10, -4 },
{ 162392, 10, -4 },
{ 186969, 10, -4 },
{ 148512, 10, -4 },
{ 144526, 10, -4 },
{ 198525, 10, -4 },
{ 164898, 10, -4 },
{ 7538, 10, -3 },
{ 130021, 10, -4 },
{ 1027, 10, -2 },
{ 133312, 10, -4 },
{ 196602, 10, -4 },
{ 72131, 10, -4 },
{ 76116, 10, -4 },
{ 4269, 10, -3 },
{ 48059, 10, -4 },
{ 169931, 10, -4 },
{ 8404, 10, -3 },
{ 97331, 10, -4 },
{ 5923, 10, -3 },
{ 55244, 10, -4 },
{ 185783, 10, -4 },
{ 11136, 10, -3 },
{ 5672, 10, -3 },
{ 126772, 10, -4 },
{ 130757, 10, -4 },
{ 3713, 10, -3 },
{ 2866, 10, -3 },
{ 3093, 10, -3 },
{ 5445, 10, -3 },
{ 5672, 10, -3 },
{ 4825, 10, -3 },
{ 63471, 10, -4 },
{ 67456, 10, -4 },
{ 109091, 10, -4 },
{ 11136, 10, -3 },
{ 102891, 10, -4 },
{ 88671, 10, -4 },
{ 115991, 10, -4 },
{ 2, 10, 0 },
{ 4403, 10, -3 },
{ 3866, 10, -3 },
{ 6135, 10, -3 },
{ 6672, 10, -3 }
},
y {
{ 38849, 10, -4 },
{ 28849, 10, -4 },
{ 17509, 10, -4 },
{ 23849, 10, -4 },
{ -6151, 10, -4 },
{ -1151, 10, -4 },
{ 28849, 10, -4 },
{ 23849, 10, -4 },
{ -1151, 10, -4 },
{ 23849, 10, -4 },
{ -6151, 10, -4 },
{ 13849, 10, -4 },
{ -1151, 10, -4 },
{ 23849, 10, -4 },
{ -1151, 10, -4 },
{ 43849, 10, -4 },
{ 8849, 10, -4 },
{ -2447, 10, -3 },
{ 13849, 10, -4 },
{ 13849, 10, -4 },
{ 8849, 10, -4 },
{ 8849, 10, -4 },
{ -21151, 10, -4 },
{ -36151, 10, -4 },
{ -36151, 10, -4 },
{ 13849, 10, -4 },
{ 10802, 10, -4 },
{ 18849, 10, -4 },
{ 26896, 10, -4 },
{ 8849, 10, -4 },
{ 28849, 10, -4 },
{ 38849, 10, -4 },
{ -6151, 10, -4 },
{ -16151, 10, -4 },
{ 43849, 10, -4 },
{ -1151, 10, -4 },
{ -21151, 10, -4 },
{ 13849, 10, -4 },
{ -31038, 10, -4 },
{ -171, 10, -2 },
{ 23849, 10, -4 },
{ -33101, 10, -4 },
{ 8849, 10, -4 },
{ -38481, 10, -4 },
{ 8849, 10, -4 },
{ 8849, 10, -4 },
{ -42606, 10, -4 },
{ 13849, 10, -4 },
{ -1151, 10, -4 },
{ 13849, 10, -4 },
{ -47987, 10, -4 },
{ 23849, 10, -4 },
{ 23849, 10, -4 },
{ 13849, 10, -4 },
{ 8849, 10, -4 },
{ -50049, 10, -4 },
{ 13849, 10, -4 },
{ -6151, 10, -4 },
{ -1151, 10, -4 },
{ 28849, 10, -4 },
{ 28849, 10, -4 },
{ -16151, 10, -4 },
{ 28849, 10, -4 },
{ 8849, 10, -4 },
{ -31151, 10, -4 },
{ 5397, 10, -4 },
{ 5132, 10, -4 },
{ 7709, 10, -4 },
{ 14702, 10, -4 },
{ 22996, 10, -4 },
{ 29988, 10, -4 },
{ 32565, 10, -4 },
{ 45049, 10, -4 },
{ -4251, 10, -4 },
{ -9251, 10, -4 },
{ -15075, 10, -4 },
{ -21977, 10, -4 },
{ 48598, 10, -4 },
{ 48598, 10, -4 },
{ 50049, 10, -4 },
{ 40749, 10, -4 },
{ 7649, 10, -4 },
{ 14218, 10, -4 },
{ -11033, 10, -4 },
{ 29675, 10, -4 },
{ 22772, 10, -4 },
{ -23801, 10, -4 },
{ -37203, 10, -4 },
{ 5749, 10, -4 },
{ 5749, 10, -4 },
{ 16949, 10, -4 },
{ 20049, 10, -4 },
{ -43884, 10, -4 },
{ -6977, 10, -4 },
{ -75, 10, -4 },
{ 7649, 10, -4 },
{ 20749, 10, -4 },
{ -52601, 10, -4 },
{ 16949, 10, -4 },
{ 30049, 10, -4 },
{ -325, 10, -4 },
{ -7228, 10, -4 },
{ -55942, 10, -4 },
{ 5749, 10, -4 },
{ 5749, 10, -4 },
{ -6977, 10, -4 },
{ -75, 10, -4 },
{ 34218, 10, -4 },
{ 31949, 10, -4 },
{ 2348, 10, -3 },
{ 2348, 10, -3 },
{ 31949, 10, -4 },
{ 34218, 10, -4 },
{ -21977, 10, -4 },
{ -15075, 10, -4 },
{ 2348, 10, -3 },
{ 31949, 10, -4 },
{ 34218, 10, -4 },
{ 35049, 10, -4 },
{ -12351, 10, -4 },
{ 10749, 10, -4 },
{ -42351, 10, -4 },
{ -33051, 10, -4 },
{ -42351, 10, -4 },
{ -33051, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
wedge-down,
wedge-down,
aromatic,
wedge-down
},
aid1 {
18,
18,
26,
32,
33,
37,
37,
38,
39,
39,
42,
44,
45,
46,
47,
48,
50,
51,
53
},
aid2 {
40,
42,
66,
16,
34,
39,
40,
43,
42,
44,
47,
51,
20,
19,
56,
21,
22,
56,
7
}
}
}
}
}
},
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 { 174, 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 15
},
{
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 13
},
{
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 18
},
{
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 '00000371F07FFC00600000000000000000000000000162C000003000
0000000000005801F000001E04100800000D3CE5DE06BFC8F3C99200A80335F77C008280213102
2008D9A1B864980A70F6C091B194600866B600D8C8071889C08E80000000000200000000000000
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)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(3R,8R,11S,14S)-3-a
mino-11-(1H-indol-3-ylmethyl)-2,10,13-trioxo-5,6-dithia-1,9,12-triazabicyclo[1
2.3.0]heptadecane-8-carbonyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-butan
oyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-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)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[[(3R,8R,11S,14S)-3-
amino-11-(1H-indol-3-ylmethyl)-2,10,13-trioxo-5,6-dithia-1,9,12-triazabicyclo[
12.3.0]heptadecan-8-yl]-oxomethyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-hydrox
y-1-oxobutyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-methylbut
anoic 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)-2-[[(2S)-2-[[(2S,3R)-2-[[
(2S)-2-[[(3R,8R,11S,14S)-3-amino-11-(1H<
/I>-indol-3-ylmethyl)-2,10,13-trioxo-5,6-dithia-1,9,12-triazabicyclo[12.3.0]he
ptadecane-8-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]
-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic 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)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(3R,8R,11S,14S)-3-a
mino-11-(1H-indol-3-ylmethyl)-2,10,13-trioxo-5,6-dithia-1,9,12-triazabicyclo[1
2.3.0]heptadecane-8-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoy
l]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic 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)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(3R,8R,11S,14S)-3-a
zanyl-11-(1H-indol-3-ylmethyl)-2,10,13-tris(oxidanylidene)-5,6-dithia-1,9,12-t
riazabicyclo[12.3.0]heptadecan-8-yl]carbonylamino]-3-oxidanyl-propanoyl]amino]
-3-oxidanyl-butanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-
methyl-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)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(3R,8R,11S,14S)-3-a
mino-11-(1H-indol-3-ylmethyl)-2,10,13-triketo-5,6-dithia-1,9,12-triazabicyclo[
12.3.0]heptadecane-8-carbonyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-buta
noyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-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/C40H60N12O11S2/c1-19(2)30(39(62)63)50-32(55)25(10
-6-12-44-40(42)43)46-37(60)31(20(3)54)51-34(57)27(16-53)48-35(58)28-18-65-64-1
7-23(41)38(61)52-13-7-11-29(52)36(59)47-26(33(56)49-28)14-21-15-45-24-9-5-4-8-
22(21)24/h4-5,8-9,15,19-20,23,25-31,45,53-54H,6-7,10-14,16-18,41H2,1-3H3,(H,46
,60)(H,47,59)(H,48,58)(H,49,56)(H,50,55)(H,51,57)(H,62,63)(H4,42,43,44)/t20-,2
3+,25+,26+,27+,28+,29+,30+,31+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "TZQJMVFMFCSHHO-OEQDKMDKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -49, 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 "948.39459312"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C40H60N12O11S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "949.1"
},
{
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(C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(C(C)O)NC(=O)C(CO)
NC(=O)C1CSSCC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)CC3=CNC4=CC=CC=C43)N"
},
{
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](CCCN=C(N)N)C(=O)N[C@@H](C(C)C)C
(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)
N1)CC3=CNC4=CC=CC=C43)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 { 43, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "948.39459312"
}
},
count {
heavy-atom 65,
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
}
}
}