PC-Compounds ::= {
{
id {
id cid 489225
},
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
},
element {
s,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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
},
charge {
{
aid 19,
value -1
},
{
aid 28,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
19,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
29,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
36,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45,
45,
46,
46,
47,
47,
48,
48,
49,
49,
50,
50,
51,
51,
52,
52,
52,
53,
54,
54,
55,
55,
57,
57,
58,
60,
61,
62,
63,
63,
63
},
aid2 {
59,
61,
29,
35,
30,
39,
35,
38,
32,
85,
36,
42,
39,
44,
37,
92,
42,
49,
41,
101,
43,
102,
46,
103,
47,
104,
48,
105,
50,
106,
53,
60,
56,
60,
28,
28,
31,
77,
78,
33,
80,
81,
40,
93,
94,
45,
99,
100,
51,
107,
108,
56,
59,
113,
59,
62,
61,
30,
32,
64,
31,
65,
34,
66,
33,
67,
34,
68,
69,
70,
37,
71,
37,
38,
72,
73,
46,
74,
40,
75,
41,
76,
43,
79,
45,
82,
44,
83,
50,
84,
47,
86,
87,
88,
48,
89,
49,
90,
51,
91,
95,
96,
97,
98,
53,
54,
56,
55,
57,
109,
58,
110,
58,
111,
112,
63,
62,
114,
115,
116,
117
},
order {
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,
double,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 29,
above 2,
top 30,
bottom 32,
below 64,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 3,
top 29,
bottom 31,
below 65,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 21,
top 34,
bottom 30,
below 66,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 5,
top 33,
bottom 29,
below 67,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 22,
top 32,
bottom 34,
below 68,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 2,
top 37,
bottom 4,
below 71,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 6,
top 37,
bottom 38,
below 72,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 8,
top 35,
bottom 36,
below 73,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 4,
top 36,
bottom 46,
below 74,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 3,
top 7,
bottom 40,
below 75,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 23,
top 39,
bottom 41,
below 76,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 10,
top 43,
bottom 40,
below 79,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 6,
top 9,
bottom 45,
below 82,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 11,
top 41,
bottom 44,
below 83,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 7,
top 43,
bottom 50,
below 84,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 24,
top 42,
bottom 47,
below 86,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 13,
top 48,
bottom 45,
below 89,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 14,
top 47,
bottom 49,
below 90,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 9,
top 51,
bottom 48,
below 91,
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
},
conformers {
{
x {
{ 83776, 10, -4 },
{ 68671, 10, -4 },
{ 48671, 10, -4 },
{ 84548, 10, -4 },
{ 78671, 10, -4 },
{ 102149, 10, -4 },
{ 3135, 10, -3 },
{ 81458, 10, -4 },
{ 11233, 10, -3 },
{ 3135, 10, -3 },
{ 1403, 10, -3 },
{ 101104, 10, -4 },
{ 1366, 10, -2 },
{ 138691, 10, -4 },
{ 5369, 10, -4 },
{ 65886, 10, -4 },
{ 74546, 10, -4 },
{ 57226, 10, -4 },
{ 85056, 10, -4 },
{ 71044, 10, -4 },
{ 38671, 10, -4 },
{ 68671, 10, -4 },
{ 48671, 10, -4 },
{ 11833, 10, -3 },
{ 131646, 10, -4 },
{ 91867, 10, -4 },
{ 99957, 10, -4 },
{ 80989, 10, -4 },
{ 63671, 10, -4 },
{ 53671, 10, -4 },
{ 48671, 10, -4 },
{ 68671, 10, -4 },
{ 63671, 10, -4 },
{ 53671, 10, -4 },
{ 78671, 10, -4 },
{ 94059, 10, -4 },
{ 84548, 10, -4 },
{ 94059, 10, -4 },
{ 4001, 10, -3 },
{ 4001, 10, -3 },
{ 3135, 10, -3 },
{ 111285, 10, -4 },
{ 2269, 10, -3 },
{ 2269, 10, -3 },
{ 119375, 10, -4 },
{ 102149, 10, -4 },
{ 12851, 10, -3 },
{ 129556, 10, -4 },
{ 121465, 10, -4 },
{ 1403, 10, -3 },
{ 122511, 10, -4 },
{ 83206, 10, -4 },
{ 74546, 10, -4 },
{ 91867, 10, -4 },
{ 74546, 10, -4 },
{ 83206, 10, -4 },
{ 91867, 10, -4 },
{ 83206, 10, -4 },
{ 91867, 10, -4 },
{ 57226, 10, -4 },
{ 86867, 10, -4 },
{ 96867, 10, -4 },
{ 48565, 10, -4 },
{ 69871, 10, -4 },
{ 47471, 10, -4 },
{ 45571, 10, -4 },
{ 71771, 10, -4 },
{ 60571, 10, -4 },
{ 54747, 10, -4 },
{ 47844, 10, -4 },
{ 75856, 10, -4 },
{ 93089, 10, -4 },
{ 88932, 10, -4 },
{ 93089, 10, -4 },
{ 4538, 10, -3 },
{ 4001, 10, -3 },
{ 35571, 10, -4 },
{ 35571, 10, -4 },
{ 3672, 10, -3 },
{ 65571, 10, -4 },
{ 74871, 10, -4 },
{ 110637, 10, -4 },
{ 2269, 10, -3 },
{ 2269, 10, -3 },
{ 81771, 10, -4 },
{ 124391, 10, -4 },
{ 104867, 10, -4 },
{ 108109, 10, -4 },
{ 127862, 10, -4 },
{ 130204, 10, -4 },
{ 116449, 10, -4 },
{ 85607, 10, -4 },
{ 48671, 10, -4 },
{ 5404, 10, -3 },
{ 18015, 10, -4 },
{ 10044, 10, -4 },
{ 121011, 10, -4 },
{ 116326, 10, -4 },
{ 123345, 10, -4 },
{ 112666, 10, -4 },
{ 25981, 10, -4 },
{ 1403, 10, -3 },
{ 10612, 10, -3 },
{ 142264, 10, -4 },
{ 143707, 10, -4 },
{ 0, 10, 0 },
{ 132294, 10, -4 },
{ 136662, 10, -4 },
{ 97236, 10, -4 },
{ 69177, 10, -4 },
{ 97236, 10, -4 },
{ 83206, 10, -4 },
{ 97236, 10, -4 },
{ 100511, 10, -4 },
{ 51665, 10, -4 },
{ 43196, 10, -4 },
{ 45465, 10, -4 }
},
y {
{ 57078, 10, -4 },
{ 136914, 10, -4 },
{ 136914, 10, -4 },
{ 145004, 10, -4 },
{ 154235, 10, -4 },
{ 126036, 10, -4 },
{ 136914, 10, -4 },
{ 119313, 10, -4 },
{ 140049, 10, -4 },
{ 106914, 10, -4 },
{ 116914, 10, -4 },
{ 157737, 10, -4 },
{ 122415, 10, -4 },
{ 142306, 10, -4 },
{ 131914, 10, -4 },
{ 262, 10, -2 },
{ 412, 10, -2 },
{ 112, 10, -2 },
{ 83814, 10, -4 },
{ 73633, 10, -4 },
{ 154235, 10, -4 },
{ 171555, 10, -4 },
{ 116914, 10, -4 },
{ 11428, 10, -3 },
{ 158129, 10, -4 },
{ 412, 10, -2 },
{ 57078, 10, -4 },
{ 74679, 10, -4 },
{ 145574, 10, -4 },
{ 145574, 10, -4 },
{ 154235, 10, -4 },
{ 154235, 10, -4 },
{ 162895, 10, -4 },
{ 162895, 10, -4 },
{ 136914, 10, -4 },
{ 131914, 10, -4 },
{ 128824, 10, -4 },
{ 141914, 10, -4 },
{ 131914, 10, -4 },
{ 121914, 10, -4 },
{ 116914, 10, -4 },
{ 130104, 10, -4 },
{ 121914, 10, -4 },
{ 131914, 10, -4 },
{ 124226, 10, -4 },
{ 147792, 10, -4 },
{ 128293, 10, -4 },
{ 138238, 10, -4 },
{ 144116, 10, -4 },
{ 136914, 10, -4 },
{ 154061, 10, -4 },
{ 262, 10, -2 },
{ 212, 10, -2 },
{ 212, 10, -2 },
{ 112, 10, -2 },
{ 362, 10, -2 },
{ 112, 10, -2 },
{ 62, 10, -2 },
{ 512, 10, -2 },
{ 212, 10, -2 },
{ 66588, 10, -4 },
{ 66588, 10, -4 },
{ 262, 10, -2 },
{ 145574, 10, -4 },
{ 145574, 10, -4 },
{ 159604, 10, -4 },
{ 159604, 10, -4 },
{ 168264, 10, -4 },
{ 169001, 10, -4 },
{ 165015, 10, -4 },
{ 13139, 10, -3 },
{ 12579, 10, -3 },
{ 12444, 10, -3 },
{ 148038, 10, -4 },
{ 128814, 10, -4 },
{ 115714, 10, -4 },
{ 159604, 10, -4 },
{ 148865, 10, -4 },
{ 113814, 10, -4 },
{ 176924, 10, -4 },
{ 171555, 10, -4 },
{ 123938, 10, -4 },
{ 115714, 10, -4 },
{ 138114, 10, -4 },
{ 159604, 10, -4 },
{ 120581, 10, -4 },
{ 142219, 10, -4 },
{ 149501, 10, -4 },
{ 122127, 10, -4 },
{ 144404, 10, -4 },
{ 14776, 10, -3 },
{ 114706, 10, -4 },
{ 110714, 10, -4 },
{ 120014, 10, -4 },
{ 141664, 10, -4 },
{ 141664, 10, -4 },
{ 160077, 10, -4 },
{ 153629, 10, -4 },
{ 110636, 10, -4 },
{ 111759, 10, -4 },
{ 103814, 10, -4 },
{ 110714, 10, -4 },
{ 161381, 10, -4 },
{ 124937, 10, -4 },
{ 138661, 10, -4 },
{ 135014, 10, -4 },
{ 164295, 10, -4 },
{ 154484, 10, -4 },
{ 243, 10, -2 },
{ 81, 10, -2 },
{ 81, 10, -2 },
{ 0, 10, 0 },
{ 381, 10, -2 },
{ 71604, 10, -4 },
{ 31569, 10, -4 },
{ 293, 10, -2 },
{ 20831, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
27,
27,
29,
30,
31,
32,
33,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
47,
48,
49,
52,
52,
53,
54,
55,
57,
61
},
aid2 {
59,
61,
59,
62,
2,
3,
21,
5,
22,
2,
6,
8,
46,
3,
23,
10,
6,
11,
50,
24,
13,
14,
51,
53,
54,
55,
57,
58,
58,
62
}
}
}
}
}
},
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 { 13, 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 26
},
{
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 13
},
{
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 '00000371F07FFE004000000000000000000000000001624000003468
8100000000000001C000001E04140800000C3CF1DA073F9F92D85608AD0231F77F0082F8A9753A
3969C88D0E3CCA9F763684FD1BB77B68EFF1930FA9A7F8F82D8E00000000000800000080001408
10A000000000000000'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,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-
5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(h
ydroxymethyl)tetrahydropyran-2-yl]oxy-6-hydroxy-cyclohexoxy]-4-hydroxy-2-(hydr
oxymethyl)tetrahydrofuran-3-yl]oxy-tetrahydropyran-3,4-diol;[2-[(5-nitrothiazo
l-2-yl)carbamoyl]phenyl] acetate"
},
{
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 "acetic acid
[2-[[(5-nitro-2-thiazolyl)amino]-oxomethyl]phenyl]
ester;(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[[(2R,3S,4R,5S)-5-[(1R,2R,3S
,5R,6S)-3,5-diamino-2-[[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethy
l)-2-oxanyl]oxy]-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)-3-oxolany
l]oxy]oxane-3,4-diol"
},
{
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,3S,4R,5R,6R)-5-amin
o-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2
R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4<
I>R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]
oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,
4-diol;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate"
},
{
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,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-
5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(h
ydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)
oxolan-3-yl]oxyoxane-3,4-diol;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl]
acetate"
},
{
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,3S,4R,5R,6R)-2-(aminomethyl)-5-azanyl-6-[(2R,3S,4R,5S)
-5-[(1R,2R,3S,5R,6S)-3,5-bis(azanyl)-2-[(2S,3R,4R,5S,6R)-3-azanyl-6-(hydroxyme
thyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-oxidanyl-cyclohexyl]oxy-2-(hydroxymethy
l)-4-oxidanyl-oxolan-3-yl]oxy-oxane-3,4-diol;[2-[(5-nitro-1,3-thiazol-2-yl)car
bamoyl]phenyl] ethanoate"
},
{
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 "acetic acid [2-[(5-nitrothiazol-2-yl)carbamoyl]phenyl]
ester;(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,
5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-methylol-tetrah
ydropyran-2-yl]oxy-6-hydroxy-cyclohexoxy]-4-hydroxy-2-methylol-tetrahydrofuran
-3-yl]oxy-tetrahydropyran-3,4-diol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H45N5O14.C12H9N3O5S/c24-2-7-13(32)15(34)10(27)
21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)
16(35)14(33)8(3-29)38-22;1-7(16)20-9-5-3-2-4-8(9)11(17)14-12-13-6-10(21-12)15(
18)19/h5-23,29-36H,1-4,24-28H2;2-6H,1H3,(H,13,14,17)/t5-,6+,7+,8-,9-,10-,11-,1
2+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QVHRCCOEHPJKNL-UDXJMMFXSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "922.32259270"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C35H54N8O19S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "922.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)OC1=CC=CC=C1C(=O)NC2=NC=C(S2)[N+](=O)[O-].C1C(C(C(C(
C1N)OC2C(C(C(C(O2)CO)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)OC1=CC=CC=C1C(=O)NC2=NC=C(S2)[N+](=O)[O-].C1[C@H]([C
@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)N)O[C@H]
3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O)O)N)O)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 "2021.05.07"
},
value fval { 49, 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 "922.32259270"
}
},
count {
heavy-atom 63,
atom-chiral 19,
atom-chiral-def 19,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}