PC-Compounds ::= {
{
id {
id cid 11980983
},
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
},
element {
s,
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,
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,
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h,
h,
h,
h,
h,
h,
h,
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h,
h,
h,
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h,
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h,
h,
h,
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h,
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h,
h,
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h,
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h,
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h,
h,
h,
h,
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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,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
9,
9,
10,
11,
12,
13,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
22,
22,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
27,
28,
28,
29,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
35,
36,
36,
37,
38,
38,
38,
39,
39,
40,
40,
40,
41,
42,
42,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
48,
49,
49,
49,
50,
51,
52,
52,
53,
53,
54,
54,
54,
55,
55,
56,
56,
57,
57,
58,
58,
59,
59,
60,
61,
61,
62,
62,
63,
63,
64,
65,
65,
66,
66,
67,
67,
68,
69,
69,
70,
70,
71,
71,
72,
72,
73,
74,
74,
74,
75,
75,
75,
76,
76,
76,
77,
77,
78,
78,
79,
79,
80,
81,
82,
82,
83,
83,
84,
84,
85,
87,
88,
89,
89,
91,
91,
91,
92,
92,
92,
93,
93,
93,
94,
94,
94,
95,
95,
95,
96,
96,
96,
97,
97,
98,
98,
98,
99,
99,
99
},
aid2 {
96,
186,
30,
36,
28,
47,
31,
48,
32,
122,
33,
123,
41,
50,
37,
42,
51,
47,
48,
50,
51,
53,
139,
64,
81,
92,
85,
93,
86,
94,
90,
95,
87,
88,
100,
187,
100,
57,
64,
141,
74,
88,
157,
97,
184,
185,
28,
29,
31,
101,
30,
36,
33,
37,
40,
34,
102,
32,
103,
35,
38,
34,
104,
105,
106,
39,
44,
45,
107,
108,
41,
42,
109,
110,
41,
43,
111,
112,
113,
114,
43,
115,
46,
116,
117,
118,
119,
120,
121,
124,
125,
126,
49,
52,
127,
128,
129,
54,
53,
55,
56,
57,
130,
131,
132,
133,
58,
134,
59,
135,
61,
136,
60,
137,
60,
138,
140,
62,
63,
65,
142,
66,
143,
67,
68,
144,
68,
145,
69,
70,
146,
71,
147,
72,
148,
73,
149,
73,
150,
151,
75,
77,
152,
76,
153,
154,
78,
155,
156,
80,
83,
79,
82,
80,
81,
84,
85,
86,
158,
87,
159,
89,
160,
86,
90,
91,
90,
161,
162,
163,
164,
165,
166,
167,
168,
169,
170,
171,
172,
173,
174,
175,
176,
97,
98,
99,
100,
177,
178,
179,
180,
181,
182,
183
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
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,
double,
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,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
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
}
},
stereo {
tetrahedral {
center 27,
above 28,
top 31,
bottom 29,
below 101,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 3,
top 30,
bottom 27,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 27,
top 33,
bottom 37,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 2,
top 28,
bottom 34,
below 102,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 4,
top 27,
bottom 32,
below 103,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 5,
top 35,
bottom 31,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 6,
top 34,
bottom 29,
below 104,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 7,
top 37,
bottom 39,
below 114,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 9,
top 38,
bottom 43,
below 115,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 14,
top 51,
bottom 57,
below 130,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 24,
top 61,
bottom 53,
below 136,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 74,
above 25,
top 75,
bottom 77,
below 152,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 97,
above 26,
top 100,
bottom 96,
below 177,
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,
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
},
conformers {
{
x {
{ 136206, 10, -4 },
{ 141195, 10, -4 },
{ 15289, 10, -3 },
{ 159769, 10, -4 },
{ 164533, 10, -4 },
{ 114674, 10, -4 },
{ 125157, 10, -4 },
{ 118402, 10, -4 },
{ 165587, 10, -4 },
{ 16575, 10, -3 },
{ 173957, 10, -4 },
{ 137405, 10, -4 },
{ 153339, 10, -4 },
{ 179729, 10, -4 },
{ 162305, 10, -4 },
{ 39713, 10, -4 },
{ 56547, 10, -4 },
{ 75002, 10, -4 },
{ 8872, 10, -4 },
{ 12956, 10, -4 },
{ 55977, 10, -4 },
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{ 40371, 10, -4 },
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{ 125148, 10, -4 },
{ 150706, 10, -4 },
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{ 128402, 10, -4 },
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{ 141467, 10, -4 },
{ 12299, 10, -3 },
{ 132228, 10, -4 },
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{ 153682, 10, -4 },
{ 161814, 10, -4 },
{ 146609, 10, -4 },
{ 15597, 10, -3 },
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{ 149272, 10, -4 },
{ 127746, 10, -4 },
{ 162999, 10, -4 },
{ 175467, 10, -4 },
{ 17007, 10, -3 },
{ 120674, 10, -4 },
{ 171241, 10, -4 },
{ 185429, 10, -4 },
{ 167482, 10, -4 },
{ 176978, 10, -4 },
{ 191165, 10, -4 },
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{ 171964, 10, -4 },
{ 155234, 10, -4 },
{ 191283, 10, -4 },
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{ 188695, 10, -4 },
{ 138504, 10, -4 },
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{ 5872, 10, -3 },
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{ 5925, 10, -4 },
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{ 139866, 10, -4 },
{ 149866, 10, -4 },
{ 162187, 10, -4 },
{ 14932, 10, -3 },
{ 129609, 10, -4 },
{ 156484, 10, -4 },
{ 118913, 10, -4 },
{ 118955, 10, -4 },
{ 12379, 10, -3 },
{ 153296, 10, -4 },
{ 154357, 10, -4 },
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{ 125362, 10, -4 },
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{ 120617, 10, -4 },
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{ 109712, 10, -4 },
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{ 145199, 10, -4 },
{ 140572, 10, -4 },
{ 144668, 10, -4 },
{ 145118, 10, -4 },
{ 153875, 10, -4 },
{ 171674, 10, -4 },
{ 125059, 10, -4 },
{ 11629, 10, -3 },
{ 11629, 10, -3 },
{ 165065, 10, -4 },
{ 188049, 10, -4 },
{ 165877, 10, -4 },
{ 174358, 10, -4 },
{ 197341, 10, -4 },
{ 181334, 10, -4 },
{ 190496, 10, -4 },
{ 153438, 10, -4 },
{ 185817, 10, -4 },
{ 165976, 10, -4 },
{ 197272, 10, -4 },
{ 177431, 10, -4 },
{ 193079, 10, -4 },
{ 140108, 10, -4 },
{ 147371, 10, -4 },
{ 12446, 10, -3 },
{ 131723, 10, -4 },
{ 120268, 10, -4 },
{ 48009, 10, -4 },
{ 60296, 10, -4 },
{ 53331, 10, -4 },
{ 66531, 10, -4 },
{ 64811, 10, -4 },
{ 34189, 10, -4 },
{ 7297, 10, -3 },
{ 29577, 10, -4 },
{ 37194, 10, -4 },
{ 22021, 10, -4 },
{ 47252, 10, -4 },
{ 38976, 10, -4 },
{ 3608, 10, -3 },
{ 32673, 10, -4 },
{ 38315, 10, -4 },
{ 45027, 10, -4 },
{ 61275, 10, -4 },
{ 69897, 10, -4 },
{ 683, 10, -2 },
{ 86706, 10, -4 },
{ 8957, 10, -3 },
{ 81283, 10, -4 },
{ 0, 10, 0 },
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{ 11849, 10, -4 },
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{ 155236, 10, -4 },
{ 158896, 10, -4 },
{ 148157, 10, -4 },
{ 130837, 10, -4 },
{ 176216, 10, -4 }
},
y {
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{ 57846, 10, -4 },
{ 73941, 10, -4 },
{ 82465, 10, -4 },
{ 9593, 10, -3 },
{ 84412, 10, -4 },
{ 11224, 10, -3 },
{ 9593, 10, -3 },
{ 12005, 10, -3 },
{ 62338, 10, -4 },
{ 924, 10, -2 },
{ 124487, 10, -4 },
{ 132297, 10, -4 },
{ 134192, 10, -4 },
{ 165758, 10, -4 },
{ 66786, 10, -4 },
{ 55117, 10, -4 },
{ 64004, 10, -4 },
{ 83597, 10, -4 },
{ 101601, 10, -4 },
{ 119825, 10, -4 },
{ 1903, 10, -3 },
{ 403, 10, -3 },
{ 149028, 10, -4 },
{ 11231, 10, -3 },
{ 2903, 10, -3 },
{ 82864, 10, -4 },
{ 72559, 10, -4 },
{ 86691, 10, -4 },
{ 66155, 10, -4 },
{ 86691, 10, -4 },
{ 9593, 10, -3 },
{ 80478, 10, -4 },
{ 70141, 10, -4 },
{ 105169, 10, -4 },
{ 64303, 10, -4 },
{ 9593, 10, -3 },
{ 103347, 10, -4 },
{ 108996, 10, -4 },
{ 90518, 10, -4 },
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{ 112979, 10, -4 },
{ 115727, 10, -4 },
{ 116277, 10, -4 },
{ 108145, 10, -4 },
{ 125465, 10, -4 },
{ 64427, 10, -4 },
{ 83336, 10, -4 },
{ 57003, 10, -4 },
{ 121899, 10, -4 },
{ 129709, 10, -4 },
{ 75145, 10, -4 },
{ 13678, 10, -3 },
{ 12897, 10, -3 },
{ 66082, 10, -4 },
{ 76017, 10, -4 },
{ 146439, 10, -4 },
{ 57891, 10, -4 },
{ 67826, 10, -4 },
{ 58763, 10, -4 },
{ 15351, 10, -3 },
{ 150922, 10, -4 },
{ 16317, 10, -3 },
{ 158687, 10, -4 },
{ 157993, 10, -4 },
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style {
annotation {
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aid1 {
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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,
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version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 266, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
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version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 24
},
{
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 8
},
{
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 21
},
{
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 '00000371F07F3E004000000000000000000000004800000000003060
C18306081A2000815400001E04100800000F7CE1D806320E82C006048802A1D218028208002420
00088881CE8CC80F373E84B51F86712A67F6159BA987DAFCFFCFA0000108001840004200061000
308000000000000000'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)-2-amino-3-methyl-3-sulfanyl-butanoic
acid;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetoxy-15-[(2R,3S)-3-benzamido-
2-hydroxy-3-phenyl-propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-
6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl]
benzoate;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-
7-yl]acetamide"
},
{
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)-2-amino-3-mercapto-3-methylbutanoic acid;benzoic acid
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-h
ydroxy-1-oxo-3-phenylpropoxy]-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-o
xatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl]
ester;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-y
l]acetamide"
},
{
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)-2-amino-3-methyl-3-sulfanylbutanoic
acid;[(1S,2S,3R,4S,7R,9S,10S
,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido
-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-
6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl]
benzoate;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H<
/I>-benzo[a]heptalen-7-yl]acetamide"
},
{
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)-2-amino-3-methyl-3-sulfanylbutanoic
acid;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamid
o-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo
-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl]
benzoate;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-
7-yl]acetamide"
},
{
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)-2-azanyl-3-methyl-3-sulfanyl-butanoic
acid;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamid
o-2-oxidanyl-3-phenyl-propanoyl]oxy-10,14,17,17-tetramethyl-1,9-bis(oxidanyl)-
11-oxidanylidene-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl]
benzoate;N-[(7S)-1,2,3,10-tetramethoxy-9-oxidanylidene-6,7-dihydro-5H-benzo[a
]heptalen-7-yl]ethanamide"
},
{
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)-2-amino-3-mercapto-3-methyl-butyric acid;benzoic acid
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetoxy-15-[(2R,3S)-3-benzamido-2-hyd
roxy-3-phenyl-propanoyl]oxy-1,9-dihydroxy-11-keto-10,14,17,17-tetramethyl-6-ox
atetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl]
ester;N-[(7S)-9-keto-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-7-
yl]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C47H51NO14.C22H25NO6.C5H11NO2S/c1-25-31(60-43(56)
36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55
)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59
-26(2)49)34(25)44(47,4)5;1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13
)14-7-9-18(26-2)17(25)11-15(14)16;1-5(2,9)3(6)4(7)8/h7-21,31-33,35-38,40,51-52
,57H,22-24H2,1-6H3,(H,48,54);7,9-11,16H,6,8H2,1-5H3,(H,23,24);3,9H,6H2,1-2H3,(
H,7,8)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+;16-;3-/m000/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BSPZHQUQLDSFHT-FBXFINDGSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1401.55019259"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C74H87N3O22S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1402.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC
=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C.CC(=O)NC1
CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC.CC(C)(C(C(=O)O)N)S"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C
@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O
)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C.CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=
O)C=C13)OC)OC)OC)OC.CC(C)([C@H](C(=O)O)N)S"
},
{
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 { 369, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1401.55019259"
}
},
count {
heavy-atom 100,
atom-chiral 13,
atom-chiral-def 13,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}