PC-Compounds ::= {
{
id {
id cid 9963958
},
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,
152,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169,
170,
171,
172,
173,
174,
175,
176,
177,
178,
179,
180,
181,
182,
183,
184,
185,
186,
187,
188,
189,
190,
191,
192,
193,
194,
195,
196,
197,
198,
199,
200,
201,
202,
203,
204,
205,
206,
207,
208,
209,
210,
211,
212,
213
},
element {
cl,
s,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
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,
16,
16,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
25,
25,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
49,
50,
50,
51,
51,
52,
52,
54,
54,
55,
55,
55,
56,
56,
57,
57,
57,
58,
59,
59,
59,
60,
60,
61,
61,
61,
62,
62,
63,
63,
63,
64,
65,
65,
65,
66,
66,
66,
66,
67,
67,
68,
68,
68,
69,
69,
69,
70,
70,
70,
71,
71,
72,
72,
73,
73,
74,
74,
74,
75,
77,
77,
78,
78,
79,
79,
79,
80,
81,
81,
81,
82,
82,
82,
83,
83,
83,
84,
84,
84,
86,
86,
86,
87,
87,
88,
88,
88,
89,
89,
90,
90,
91,
91,
91,
92,
92,
93,
93,
94,
95,
95,
96,
96,
97,
97,
98,
99,
99,
99,
100,
100,
102,
104,
104,
105,
105,
106
},
aid2 {
101,
23,
24,
30,
96,
31,
135,
37,
136,
49,
54,
51,
53,
54,
57,
53,
56,
149,
58,
60,
60,
63,
62,
159,
64,
73,
73,
79,
75,
76,
182,
76,
78,
187,
80,
188,
85,
88,
85,
102,
106,
103,
213,
103,
67,
71,
75,
77,
83,
178,
95,
99,
204,
209,
210,
32,
33,
40,
34,
41,
107,
37,
39,
45,
35,
38,
108,
36,
44,
47,
42,
46,
109,
38,
110,
111,
112,
43,
50,
113,
43,
114,
115,
42,
116,
117,
118,
119,
120,
121,
48,
122,
123,
124,
125,
126,
49,
127,
128,
129,
130,
131,
49,
132,
133,
134,
51,
52,
137,
138,
53,
139,
55,
140,
56,
141,
142,
58,
143,
58,
59,
144,
145,
146,
147,
148,
61,
150,
62,
151,
152,
64,
153,
64,
65,
154,
155,
156,
157,
158,
67,
68,
69,
160,
70,
161,
71,
162,
163,
72,
164,
165,
72,
166,
167,
76,
168,
169,
170,
74,
171,
78,
172,
173,
77,
81,
174,
80,
175,
80,
82,
176,
177,
179,
180,
181,
183,
184,
185,
84,
85,
186,
86,
189,
190,
87,
191,
192,
89,
90,
91,
193,
194,
92,
195,
93,
196,
197,
198,
199,
94,
200,
94,
201,
202,
97,
100,
98,
101,
98,
103,
203,
102,
205,
206,
101,
207,
104,
105,
208,
106,
211,
212
},
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,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
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,
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,
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,
double,
single,
single,
single,
single,
double,
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 31,
above 3,
top 32,
bottom 33,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 31,
top 34,
bottom 41,
below 107,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 31,
top 39,
bottom 37,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 32,
top 35,
bottom 38,
below 108,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 34,
top 44,
bottom 36,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 35,
top 46,
bottom 42,
below 109,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 4,
top 33,
bottom 38,
below 110,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 33,
top 50,
bottom 43,
below 113,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 5,
top 48,
bottom 46,
below 134,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 5,
top 55,
bottom 7,
below 140,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 9,
top 55,
bottom 58,
below 143,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 7,
top 58,
bottom 59,
below 144,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 10,
top 56,
bottom 57,
below 145,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 10,
top 61,
bottom 11,
below 150,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 62,
above 12,
top 61,
bottom 64,
below 153,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 11,
top 64,
bottom 65,
below 154,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 13,
top 62,
bottom 63,
below 155,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 67,
top 69,
bottom 68,
below 160,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 67,
above 27,
top 70,
bottom 66,
below 161,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 71,
above 27,
top 68,
bottom 76,
below 168,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 73,
above 13,
top 74,
bottom 14,
below 171,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 77,
above 28,
top 81,
bottom 75,
below 174,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 78,
above 18,
top 74,
bottom 80,
below 175,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 79,
above 14,
top 80,
bottom 82,
below 176,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 80,
above 19,
top 78,
bottom 79,
below 177,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 83,
above 28,
top 84,
bottom 85,
below 186,
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,
152,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169,
170,
171,
172,
173,
174,
175,
176,
177,
178,
179,
180,
181,
182,
183,
184,
185,
186,
187,
188,
189,
190,
191,
192,
193,
194,
195,
196,
197,
198,
199,
200,
201,
202,
203,
204,
205,
206,
207,
208,
209,
210,
211,
212,
213
},
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 },
{ 125468, 10, -4 },
{ 133474, 10, -4 },
{ 133474, 10, -4 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 101793, 10, -4 },
{ 118265, 10, -4 },
{ 91671, 10, -4 },
{ 102241, 10, -4 },
{ 82241, 10, -4 },
{ 118222, 10, -4 },
{ 109562, 10, -4 },
{ 112596, 10, -4 },
{ 112085, 10, -4 },
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{ 163144, 10, -4 },
{ 154503, 10, -4 },
{ 163105, 10, -4 },
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{ 136703, 10, -4 },
{ 154426, 10, -4 },
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{ 172556, 10, -4 },
{ 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 },
{ 185108, 10, -4 },
{ 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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{ 4001, 10, -3 },
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{ 112596, 10, -4 },
{ 93623, 10, -4 },
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{ 118474, 10, -4 },
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{ 3135, 10, -3 },
{ 3135, 10, -3 },
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{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
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{ 108484, 10, -4 },
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{ 7914, 10, -3 },
{ 104883, 10, -4 },
{ 76049, 10, -4 },
{ 72448, 10, -4 },
{ 98192, 10, -4 },
{ 66268, 10, -4 },
{ 62667, 10, -4 },
{ 59576, 10, -4 },
{ 92241, 10, -4 },
{ 92241, 10, -4 },
{ 100902, 10, -4 },
{ 100902, 10, -4 },
{ 83581, 10, -4 },
{ 83581, 10, -4 },
{ 83581, 10, -4 },
{ 83581, 10, -4 },
{ 109562, 10, -4 },
{ 75491, 10, -4 },
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{ 88581, 10, -4 },
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{ 153168, 10, -4 },
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{ 143642, 10, -4 },
{ 139683, 10, -4 },
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{ 178003, 10, -4 },
{ 156906, 10, -4 },
{ 160791, 10, -4 },
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{ 149771, 10, -4 },
{ 183047, 10, -4 },
{ 183015, 10, -4 },
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{ 130582, 10, -4 },
{ 115926, 10, -4 },
{ 111882, 10, -4 },
{ 112589, 10, -4 },
{ 168564, 10, -4 },
{ 149006, 10, -4 },
{ 165114, 10, -4 },
{ 165132, 10, -4 },
{ 190153, 10, -4 },
{ 100632, 10, -4 },
{ 87987, 10, -4 },
{ 95957, 10, -4 },
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style {
annotation {
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aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
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}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 254, 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 "2021.10.14"
},
value ival 27
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 22
},
{
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 "2021.10.14"
},
value binary '00000371F07FBE004400000000000000000000000001E34408103468
D1830000160060C1D000001E06104800000F7EF1D82732CD83C006428802ADD2D870C208102527
000888998E6EC81F763AC5B7BBB779A8E7D611DFF9C7D8F9FF9F8404008002020080C808071004
34010180000D000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S,3aS,6aS)-1-[(2S)-2-[[(1S)-1-ethoxycarbonyl-3-phenyl-pr
opyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbox
ylic acid;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 "2021.10.14"
},
value sval "(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan
-2-yl]amino]-1-oxopropyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-ca
rboxylic acid;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 "2021.10.14"
},
value sval "(2S,3aS,6aS)-1-[(2S<
/I>)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3
a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic
acid;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 "2021.10.14"
},
value sval "(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan
-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbo
xylic acid;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 "2021.10.14"
},
value sval "(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxidanylidene-4-p
henyl-butan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrr
ole-2-carboxylic
acid;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 "2021.10.14"
},
value sval "(2S,3aS,6aS)-1-[(2S)-2-[[(1S)-1-carbethoxy-3-phenyl-propyl
]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic
acid;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 "2021.10.14"
},
value sval "InChI=1S/C41H64O14.C23H32N2O5.C12H11ClN2O5S/c1-19-36(47)28
(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-2
4-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(4
6)49-18-22;1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-1
7(19)14-20(25)22(27)28;13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)
19/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3;4-6,8-9,15,17-20,24H,
3,7,10-14H2,1-2H3,(H,27,28);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+;15-,17-,
18-,19-,20-;/m10./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BBIQRIZGNGMLNX-NEXOATPDSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1526.6684492"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C76H107ClN4O24S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1528.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C3CCCC3CC2C(=O)O.CC1C(
C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CC(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 "2021.10.14"
},
value sval "CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2[C@H]3CCC[C@H
]3C[C@H]2C(=O)O.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=C2
C(=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 "2021.10.14"
},
value fval { 43, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1526.6684492"
}
},
count {
heavy-atom 106,
atom-chiral 26,
atom-chiral-def 26,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}