PC-Compounds ::= {
{
id {
id cid 44247607
},
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
},
element {
s,
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,
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,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
41,
41,
42,
42,
43,
43,
45,
45,
46,
46,
46,
47,
47,
48,
48,
48,
49,
50,
50,
50,
51,
51,
52,
52,
52,
53,
53,
54,
54,
54,
55,
56,
56,
56,
57,
57,
58,
58,
58,
59,
59,
60,
60,
60,
61,
62,
62,
62,
63,
63,
63,
64,
65,
65,
67,
67,
68,
69,
70,
70,
71,
71,
72,
72,
72,
73,
74,
74,
75,
76,
77,
77,
77,
78,
78,
78,
79,
79,
79
},
aid2 {
17,
63,
66,
22,
108,
28,
109,
40,
45,
42,
44,
45,
48,
44,
47,
122,
49,
51,
51,
54,
53,
132,
55,
57,
57,
60,
59,
142,
61,
143,
69,
78,
75,
79,
66,
67,
146,
66,
68,
64,
73,
23,
24,
31,
25,
32,
80,
28,
30,
36,
26,
29,
81,
27,
35,
38,
33,
37,
82,
29,
83,
84,
85,
34,
41,
86,
34,
87,
88,
33,
89,
90,
91,
92,
93,
94,
39,
95,
96,
97,
98,
99,
40,
100,
101,
102,
103,
104,
40,
105,
106,
107,
42,
43,
110,
111,
44,
112,
46,
113,
47,
114,
115,
49,
116,
49,
50,
117,
118,
119,
120,
121,
52,
123,
53,
124,
125,
55,
126,
55,
56,
127,
128,
129,
130,
131,
58,
133,
59,
134,
135,
61,
136,
61,
62,
137,
138,
139,
140,
141,
64,
144,
145,
65,
69,
72,
68,
71,
74,
70,
73,
77,
75,
147,
148,
149,
150,
151,
76,
152,
76,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162
},
order {
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,
single,
single,
single,
double,
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,
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,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 1,
above 17,
top 63,
bottom 66,
below -1,
parity any,
type tetrahedral
},
tetrahedral {
center 22,
above 2,
top 23,
bottom 24,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 22,
top 25,
bottom 32,
below 80,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 22,
top 30,
bottom 28,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 23,
top 26,
bottom 29,
below 81,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 25,
top 35,
bottom 27,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 26,
top 37,
bottom 33,
below 82,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 3,
top 24,
bottom 29,
below 83,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 24,
top 41,
bottom 34,
below 86,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 4,
top 39,
bottom 37,
below 107,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 4,
top 46,
bottom 6,
below 113,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 8,
top 46,
bottom 49,
below 116,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 6,
top 49,
bottom 50,
below 117,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 9,
top 47,
bottom 48,
below 118,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 9,
top 52,
bottom 10,
below 123,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 11,
top 52,
bottom 55,
below 126,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 10,
top 55,
bottom 56,
below 127,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 12,
top 53,
bottom 54,
below 128,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 12,
top 58,
bottom 13,
below 133,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 14,
top 58,
bottom 61,
below 136,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 13,
top 61,
bottom 62,
below 137,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 15,
top 59,
bottom 60,
below 138,
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
},
conformers {
{
x {
{ 103647, 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 },
{ 138647, 10, -4 },
{ 108647, 10, -4 },
{ 52368, 10, -4 },
{ 87811, 10, -4 },
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{ 123647, 10, -4 },
{ 163144, 10, -4 },
{ 154503, 10, -4 },
{ 163105, 10, -4 },
{ 145823, 10, -4 },
{ 136743, 10, -4 },
{ 136703, 10, -4 },
{ 154426, 10, -4 },
{ 145785, 10, -4 },
{ 172556, 10, -4 },
{ 172618, 10, -4 },
{ 154704, 10, -4 },
{ 145744, 10, -4 },
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{ 127453, 10, -4 },
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{ 12737, 10, -3 },
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{ 18513, 10, -3 },
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{ 57331, 10, -4 },
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{ 4001, 10, -3 },
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{ 131398, 10, -4 },
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{ 98172, 10, -4 },
{ 91972, 10, -4 },
{ 85772, 10, -4 },
{ 74651, 10, -4 },
{ 65991, 10, -4 },
{ 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 },
{ 1732, 10, -3 },
{ 1403, 10, -3 },
{ 866, 10, -3 },
{ 2269, 10, -4 },
{ 0, 10, 0 },
{ 8469, 10, -4 },
{ 1732, 10, -3 },
{ 0, 10, 0 },
{ 102821, 10, -4 },
{ 109724, 10, -4 },
{ 89737, 10, -4 },
{ 69689, 10, -4 },
{ 124017, 10, -4 },
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{ 154847, 10, -4 },
{ 148647, 10, -4 },
{ 40608, 10, -4 },
{ 38339, 10, -4 },
{ 46808, 10, -4 }
},
y {
{ 2269, 10, -3 },
{ 82854, 10, -4 },
{ 11782, 10, -3 },
{ 72123, 10, -4 },
{ 131635, 10, -4 },
{ 87123, 10, -4 },
{ 13446, 10, -3 },
{ 72123, 10, -4 },
{ 92123, 10, -4 },
{ 92123, 10, -4 },
{ 62123, 10, -4 },
{ 72123, 10, -4 },
{ 72123, 10, -4 },
{ 102123, 10, -4 },
{ 92123, 10, -4 },
{ 3135, 10, -3 },
{ 3135, 10, -3 },
{ 3269, 10, -3 },
{ 30737, 10, -4 },
{ 14642, 10, -4 },
{ 5369, 10, -4 },
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{ 87821, 10, -4 },
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{ 92787, 10, -4 },
{ 87684, 10, -4 },
{ 77268, 10, -4 },
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{ 102787, 10, -4 },
{ 105938, 10, -4 },
{ 89843, 10, -4 },
{ 77406, 10, -4 },
{ 72094, 10, -4 },
{ 97913, 10, -4 },
{ 93289, 10, -4 },
{ 112854, 10, -4 },
{ 71734, 10, -4 },
{ 97684, 10, -4 },
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{ 115455, 10, -4 },
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{ 72123, 10, -4 },
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{ 92123, 10, -4 },
{ 87123, 10, -4 },
{ 102123, 10, -4 },
{ 87123, 10, -4 },
{ 77123, 10, -4 },
{ 72123, 10, -4 },
{ 87123, 10, -4 },
{ 77123, 10, -4 },
{ 92123, 10, -4 },
{ 77123, 10, -4 },
{ 87123, 10, -4 },
{ 92123, 10, -4 },
{ 77123, 10, -4 },
{ 87123, 10, -4 },
{ 72123, 10, -4 },
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{ 1403, 10, -3 },
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{ 2269, 10, -3 },
{ 2769, 10, -3 },
{ 1769, 10, -3 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 3269, 10, -3 },
{ 3135, 10, -3 },
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{ 1269, 10, -3 },
{ 2769, 10, -3 },
{ 1769, 10, -3 },
{ 1403, 10, -3 },
{ 3135, 10, -3 },
{ 2769, 10, -3 },
{ 83656, 10, -4 },
{ 97066, 10, -4 },
{ 68768, 10, -4 },
{ 1109, 10, -2 },
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{ 11283, 10, -3 },
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{ 9766, 10, -3 },
{ 103884, 10, -4 },
{ 97708, 10, -4 },
{ 93818, 10, -4 },
{ 86936, 10, -4 },
{ 80233, 10, -4 },
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{ 0, 10, 0 },
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{ 1403, 10, -3 },
{ 2023, 10, -3 },
{ 2515, 10, -3 },
{ 3135, 10, -3 },
{ 3755, 10, -3 },
{ 33059, 10, -4 },
{ 2459, 10, -3 },
{ 2232, 10, -3 }
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style {
annotation {
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aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
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},
aid1 {
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21,
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aid2 {
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73,
75,
76,
76
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
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source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 19, 10, 2 }
},
{
urn {
label "Count",
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datatype uint,
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version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 20
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
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source "Xemistry GmbH",
release "2021.05.07"
},
value ival 7
},
{
urn {
label "Count",
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datatype uint,
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source "Xemistry GmbH",
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},
value ival 12
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
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version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371F07F3E004000000000000000000000000001E20400003C68
D1A20000000078C1FC00001E04100800000F5CF5DE07BFDEB6C9960AA80334F76C40CADA2DF132
B009D9203E7CD89D7EE2E4B99BB670286FD01BCFE927F0F0FF0F8040000200000020C080061400
30004180000C000000'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 "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-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran
-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetr
adecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one;6-methoxy-2-[(4-metho
xy-3,5-dimethyl-2-pyridyl)methylsulfinyl]-1H-benzimidazole"
},
{
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 "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-hydrox
y-6-methyl-2-oxanyl]oxy]-4-hydroxy-6-methyl-2-oxanyl]oxy]-12,14-dihydroxy-10,1
3-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenant
hren-17-yl]-2H-furan-5-one;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)me
thylsulfinyl]-1H-benzimidazole"
},
{
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 "3-[(3S,5R,8R,9S,10S,12<
I>R,13S,14S,17R)-3-[(2R,4S,5S,6<
I>R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,
5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxa
n-2-yl]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;6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulf
inyl]-1H-benzimidazole"
},
{
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 "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-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dime
thyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1
7-yl]-2H-furan-5-one;6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsu
lfinyl]-1H-benzimidazole"
},
{
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 "3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-10,13-dimethyl-3-[(2R
,4S,5S,6R)-6-methyl-5-[(2S,4S,5S,6R)-6-methyl-5-[(2S,4S,5S,6R)-6-methyl-4,5-bi
s(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-12,
14-bis(oxidanyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]p
henanthren-17-yl]-2H-furan-5-one;6-methoxy-2-[(4-methoxy-3,5-dimethyl-pyridin-
2-yl)methylsulfinyl]-1H-benzimidazole"
},
{
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 "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-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran
-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetr
adecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one;6-methoxy-2-[(4-metho
xy-3,5-dimethyl-2-pyridyl)methylsulfinyl]-1H-benzimidazole"
},
{
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.C17H19N3O3S/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)53-24-8-10-39(4)2
3(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;1-
10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h12,19-2
1,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3;5-8H,9H2,1-4H3,(H,19,20)/t19-,20
-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+;
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},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AXNXPIDBJAARKJ-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 "1125.54431936"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C58H83N3O17S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1126.4"
},
{
urn {
label "SMILES",
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datatype string,
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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.CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2
)C=C(C=C3)OC"
},
{
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.CC1=CN=C(C(=C1OC)C)CS(
=O)C2=NC3=C(N2)C=C(C=C3)OC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
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version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 299, 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 "1125.54431936"
}
},
count {
heavy-atom 79,
atom-chiral 22,
atom-chiral-def 21,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}