PC-Compounds ::= {
{
id {
id cid 11378246
},
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,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150,
151
},
element {
cl,
s,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
20,
20,
21,
22,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
43,
43,
44,
44,
45,
45,
47,
47,
48,
48,
48,
49,
49,
50,
50,
50,
51,
52,
52,
52,
53,
53,
54,
54,
54,
55,
55,
56,
56,
56,
57,
58,
58,
58,
59,
59,
60,
60,
60,
61,
61,
62,
62,
62,
63,
64,
64,
64,
65,
65,
66,
66,
67,
67,
68,
69,
69,
69,
70,
70,
72,
74,
74,
75,
75,
76
},
aid2 {
71,
18,
19,
23,
66,
24,
105,
30,
106,
42,
47,
44,
46,
47,
50,
46,
49,
119,
51,
53,
53,
56,
55,
129,
57,
59,
59,
62,
61,
139,
63,
140,
72,
76,
73,
151,
73,
65,
69,
142,
147,
148,
25,
27,
33,
26,
34,
77,
28,
31,
78,
30,
32,
38,
29,
37,
40,
35,
39,
79,
31,
80,
81,
82,
36,
43,
83,
36,
84,
85,
35,
86,
87,
88,
89,
90,
91,
41,
92,
93,
94,
95,
96,
42,
97,
98,
99,
100,
101,
42,
102,
103,
104,
44,
45,
107,
108,
46,
109,
48,
110,
49,
111,
112,
51,
113,
51,
52,
114,
115,
116,
117,
118,
54,
120,
55,
121,
122,
57,
123,
57,
58,
124,
125,
126,
127,
128,
60,
130,
61,
131,
132,
63,
133,
63,
64,
134,
135,
136,
137,
138,
67,
70,
68,
71,
68,
73,
141,
72,
143,
144,
71,
145,
74,
75,
146,
76,
149,
150
},
order {
single,
double,
double,
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,
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,
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,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 24,
above 3,
top 25,
bottom 27,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 24,
top 26,
bottom 34,
below 77,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 25,
top 28,
bottom 31,
below 78,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 24,
top 32,
bottom 30,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 26,
top 37,
bottom 29,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 28,
top 39,
bottom 35,
below 79,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 4,
top 27,
bottom 31,
below 80,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 27,
top 43,
bottom 36,
below 83,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 5,
top 41,
bottom 39,
below 104,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 5,
top 48,
bottom 7,
below 110,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 9,
top 48,
bottom 51,
below 113,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 7,
top 51,
bottom 52,
below 114,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 10,
top 49,
bottom 50,
below 115,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 10,
top 54,
bottom 11,
below 120,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 12,
top 54,
bottom 57,
below 123,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 11,
top 57,
bottom 58,
below 124,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 13,
top 55,
bottom 56,
below 125,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 13,
top 60,
bottom 14,
below 130,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 15,
top 60,
bottom 63,
below 133,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 62,
above 14,
top 63,
bottom 64,
below 134,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 16,
top 61,
bottom 62,
below 135,
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,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150,
151
},
conformers {
{
x {
{ 74921, 10, -4 },
{ 92241, 10, -4 },
{ 163182, 10, -4 },
{ 154387, 10, -4 },
{ 109292, 10, -4 },
{ 175591, 10, -4 },
{ 100632, 10, -4 },
{ 193186, 10, -4 },
{ 74651, 10, -4 },
{ 74651, 10, -4 },
{ 57331, 10, -4 },
{ 57331, 10, -4 },
{ 4001, 10, -3 },
{ 2269, 10, -3 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 91671, 10, -4 },
{ 102241, 10, -4 },
{ 82241, 10, -4 },
{ 118222, 10, -4 },
{ 109562, 10, -4 },
{ 92241, 10, -4 },
{ 92241, 10, -4 },
{ 163144, 10, -4 },
{ 154503, 10, -4 },
{ 145823, 10, -4 },
{ 163105, 10, -4 },
{ 136743, 10, -4 },
{ 136703, 10, -4 },
{ 154426, 10, -4 },
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{ 172618, 10, -4 },
{ 154704, 10, -4 },
{ 145744, 10, -4 },
{ 178423, 10, -4 },
{ 127453, 10, -4 },
{ 163067, 10, -4 },
{ 12737, 10, -3 },
{ 136781, 10, -4 },
{ 117994, 10, -4 },
{ 117953, 10, -4 },
{ 175626, 10, -4 },
{ 169731, 10, -4 },
{ 18513, 10, -3 },
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{ 100632, 10, -4 },
{ 91972, 10, -4 },
{ 83312, 10, -4 },
{ 91972, 10, -4 },
{ 83312, 10, -4 },
{ 91972, 10, -4 },
{ 65991, 10, -4 },
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{ 57331, 10, -4 },
{ 48671, 10, -4 },
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{ 4001, 10, -3 },
{ 3135, 10, -3 },
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{ 1403, 10, -3 },
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{ 5369, 10, -4 },
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{ 178003, 10, -4 },
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{ 156867, 10, -4 },
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{ 142981, 10, -4 },
{ 136805, 10, -4 },
{ 130582, 10, -4 },
{ 115926, 10, -4 },
{ 111882, 10, -4 },
{ 112589, 10, -4 },
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{ 149006, 10, -4 },
{ 165114, 10, -4 },
{ 165132, 10, -4 },
{ 190153, 10, -4 },
{ 100632, 10, -4 },
{ 87987, 10, -4 },
{ 95957, 10, -4 },
{ 83312, 10, -4 },
{ 97341, 10, -4 },
{ 83312, 10, -4 },
{ 98172, 10, -4 },
{ 91972, 10, -4 },
{ 85772, 10, -4 },
{ 74651, 10, -4 },
{ 7136, 10, -3 },
{ 68112, 10, -4 },
{ 72097, 10, -4 },
{ 627, 10, -2 },
{ 48671, 10, -4 },
{ 43301, 10, -4 },
{ 4311, 10, -3 },
{ 34641, 10, -4 },
{ 3691, 10, -3 },
{ 627, 10, -2 },
{ 3135, 10, -3 },
{ 37456, 10, -4 },
{ 33471, 10, -4 },
{ 28059, 10, -4 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 2269, 10, -4 },
{ 0, 10, 0 },
{ 8469, 10, -4 },
{ 1732, 10, -3 },
{ 0, 10, 0 },
{ 106271, 10, -4 },
{ 97611, 10, -4 },
{ 81461, 10, -4 },
{ 77475, 10, -4 },
{ 78212, 10, -4 },
{ 69594, 10, -4 },
{ 97611, 10, -4 },
{ 86872, 10, -4 },
{ 74937, 10, -4 },
{ 92225, 10, -4 },
{ 123592, 10, -4 }
},
y {
{ 65404, 10, -4 },
{ 75404, 10, -4 },
{ 132481, 10, -4 },
{ 167447, 10, -4 },
{ 121749, 10, -4 },
{ 181262, 10, -4 },
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{ 184087, 10, -4 },
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{ 141749, 10, -4 },
{ 111749, 10, -4 },
{ 121749, 10, -4 },
{ 121749, 10, -4 },
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{ 14526, 10, -4 },
{ 75404, 10, -4 },
{ 75404, 10, -4 },
{ 50404, 10, -4 },
{ 35404, 10, -4 },
{ 35404, 10, -4 },
{ 85404, 10, -4 },
{ 14248, 10, -3 },
{ 137447, 10, -4 },
{ 142414, 10, -4 },
{ 15248, 10, -3 },
{ 13731, 10, -3 },
{ 126894, 10, -4 },
{ 157447, 10, -4 },
{ 152414, 10, -4 },
{ 155564, 10, -4 },
{ 13947, 10, -3 },
{ 127033, 10, -4 },
{ 121721, 10, -4 },
{ 147539, 10, -4 },
{ 142915, 10, -4 },
{ 16248, 10, -3 },
{ 121361, 10, -4 },
{ 14731, 10, -3 },
{ 137599, 10, -4 },
{ 126749, 10, -4 },
{ 165081, 10, -4 },
{ 173159, 10, -4 },
{ 168192, 10, -4 },
{ 178192, 10, -4 },
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{ 126749, 10, -4 },
{ 141749, 10, -4 },
{ 126749, 10, -4 },
{ 136749, 10, -4 },
{ 141749, 10, -4 },
{ 126749, 10, -4 },
{ 136749, 10, -4 },
{ 121749, 10, -4 },
{ 45404, 10, -4 },
{ 65404, 10, -4 },
{ 50404, 10, -4 },
{ 60404, 10, -4 },
{ 30404, 10, -4 },
{ 50404, 10, -4 },
{ 60404, 10, -4 },
{ 20404, 10, -4 },
{ 45404, 10, -4 },
{ 14526, 10, -4 },
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{ 118394, 10, -4 },
{ 160526, 10, -4 },
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{ 117007, 10, -4 },
{ 14341, 10, -3 },
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{ 162504, 10, -4 },
{ 16868, 10, -3 },
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{ 169001, 10, -4 },
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{ 117, 10, -1 },
{ 117, 10, -1 },
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{ 118649, 10, -4 },
{ 11638, 10, -3 },
{ 154849, 10, -4 },
{ 138649, 10, -4 },
{ 63504, 10, -4 },
{ 32304, 10, -4 },
{ 3623, 10, -3 },
{ 29328, 10, -4 },
{ 47304, 10, -4 },
{ 16442, 10, -4 },
{ 88504, 10, -4 },
{ 88504, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 47304, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
17,
17,
24,
25,
26,
27,
28,
29,
30,
32,
42,
47,
49,
50,
51,
53,
55,
56,
57,
59,
61,
62,
63,
65,
65,
66,
66,
67,
70,
72,
74,
75
},
aid2 {
72,
76,
3,
77,
78,
38,
40,
79,
4,
43,
5,
5,
9,
52,
10,
10,
12,
58,
13,
13,
15,
64,
16,
67,
70,
68,
71,
68,
71,
74,
75,
76
}
}
}
}
}
},
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 { 193, 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 21
},
{
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 9
},
{
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 12
},
{
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 '00000371F07F3E004400000000000000000000000001A20400003468
D1820000000060C1C000001E06104800000F5EF1D82732CD82C006428802ACD2C870C208102527
000888998E6EC81F363AC5B7BBA779A8E7D011DFF9C7D8F9FE8F8404008002020080C808071004
34010180000C000000'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 "4-chloro-2-(2-furylmethylamino)-5-sulfamoyl-benzoic
acid;3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5
-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-me
thyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-12,1
4-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocycl
openta[a]phenanthren-17-yl]-2H-furan-5-one"
},
{
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 "4-chloro-2-(2-furanylmethylamino)-5-sulfamoylbenzoic
acid;3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[[(2R,4S,5S,6R)-5-[[(2S,4S,5S,6R)
-5-[[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyl-2-oxanyl]oxy]-4-hydroxy-6-methyl-2-o
xanyl]oxy]-4-hydroxy-6-methyl-2-oxanyl]oxy]-12,14-dihydroxy-10,13-dimethyl-1,2
,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H
-furan-5-one"
},
{
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 "4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic
acid;3-[(3S,5R,8R,9S,10S,12R,13S
,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2
S,4S,5S,6R)-5-[(2S,4S,5S,6
R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-h
ydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,
11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5
-one"
},
{
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 "4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic
acid;3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5
-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-y
l]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5
,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan
-5-one"
},
{
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 "4-chloranyl-2-(furan-2-ylmethylamino)-5-sulfamoyl-benzoic
acid;3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-10,13-dimethyl-3-[(2R,4S,5S,6R)-6-m
ethyl-5-[(2S,4S,5S,6R)-6-methyl-5-[(2S,4S,5S,6R)-6-methyl-4,5-bis(oxidanyl)oxa
n-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-12,14-bis(oxidany
l)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-
yl]-2H-furan-5-one"
},
{
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 "4-chloro-2-(2-furfurylamino)-5-sulfamoyl-benzoic
acid;3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5
-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-me
thyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-12,1
4-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocycl
openta[a]phenanthren-17-yl]-2H-furan-5-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C41H64O14.C12H11ClN2O5S/c1-19-36(47)28(42)15-34(5
0-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4
)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22;
13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h12,19-21,23-31,33-3
8,42-45,47-48H,6-11,13-18H2,1-5H3;1-5,15H,6H2,(H,16,17)(H2,14,18,19)/t19-,20-,
21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+;/m
1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZSUQPTYSQXRTQX-FZHNUIIGSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1110.4373270"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C53H75ClN2O19S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1111.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5
CC(C7(C6(CCC7C8=CC(=O)OC8)O)C)O)C)C)C)O)O.C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=
O)(=O)N)Cl"
},
{
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]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H
]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[
C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)C)C)C)O)O.C1=COC(=C1)CNC2=CC(=C(
C=C2C(=O)O)S(=O)(=O)N)Cl"
},
{
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 { 334, 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 "1110.4373270"
}
},
count {
heavy-atom 76,
atom-chiral 21,
atom-chiral-def 21,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}