PC-Compounds ::= {
{
id {
id cid 56924629
},
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,
214,
215,
216,
217,
218,
219,
220,
221,
222,
223,
224,
225,
226,
227,
228,
229,
230,
231,
232,
233,
234,
235,
236,
237,
238,
239,
240,
241,
242,
243,
244
},
element {
cl,
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,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
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,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
23,
23,
23,
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,
33,
34,
34,
34,
35,
35,
35,
36,
36,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
49,
49,
50,
50,
51,
51,
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,
66,
67,
67,
68,
68,
68,
69,
70,
70,
70,
71,
71,
71,
71,
72,
72,
72,
73,
73,
73,
74,
74,
74,
75,
75,
76,
76,
77,
77,
77,
78,
78,
78,
80,
80,
81,
81,
82,
82,
82,
83,
84,
84,
85,
85,
85,
87,
87,
87,
88,
88,
89,
89,
90,
90,
91,
91,
91,
92,
92,
92,
93,
94,
94,
96,
96,
96,
97,
97,
97,
98,
98,
99,
99,
100,
100,
100,
101,
101,
101,
103,
103,
104,
104,
105,
105,
106,
106,
107,
108,
110,
111,
113,
113,
113,
114,
114,
114,
115,
116,
116,
116,
117,
117,
118,
118,
119,
119
},
aid2 {
120,
30,
149,
36,
150,
48,
53,
50,
52,
53,
56,
52,
55,
163,
57,
59,
59,
62,
61,
173,
63,
65,
65,
68,
67,
183,
69,
184,
83,
91,
86,
92,
93,
96,
95,
97,
110,
116,
102,
112,
76,
82,
85,
79,
98,
102,
223,
109,
113,
114,
112,
115,
231,
109,
238,
115,
119,
31,
32,
39,
33,
40,
121,
36,
38,
44,
34,
37,
122,
35,
43,
46,
41,
45,
123,
37,
124,
125,
126,
42,
49,
127,
42,
128,
129,
41,
130,
131,
132,
133,
134,
135,
47,
136,
137,
138,
139,
140,
48,
141,
142,
143,
144,
145,
48,
146,
147,
148,
50,
51,
151,
152,
52,
153,
54,
154,
55,
155,
156,
57,
157,
57,
58,
158,
159,
160,
161,
162,
60,
164,
61,
165,
166,
63,
167,
63,
64,
168,
169,
170,
171,
172,
66,
174,
67,
175,
176,
69,
177,
69,
70,
178,
179,
180,
181,
182,
72,
73,
75,
79,
77,
78,
185,
74,
186,
187,
76,
188,
189,
80,
81,
190,
191,
192,
193,
194,
195,
196,
197,
83,
198,
84,
199,
87,
200,
201,
86,
86,
202,
203,
204,
205,
88,
206,
207,
89,
90,
93,
208,
94,
209,
210,
211,
212,
213,
214,
215,
95,
95,
216,
217,
218,
219,
220,
221,
222,
99,
103,
106,
112,
102,
104,
105,
107,
108,
109,
111,
224,
107,
225,
108,
226,
110,
227,
228,
229,
111,
230,
232,
233,
234,
235,
236,
237,
117,
239,
240,
241,
118,
242,
120,
243,
120,
244
},
order {
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,
double,
double,
single,
single,
single,
triple,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single
}
},
stereo {
tetrahedral {
center 30,
above 2,
top 31,
bottom 32,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 30,
top 33,
bottom 40,
below 121,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 30,
top 38,
bottom 36,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 31,
top 34,
bottom 37,
below 122,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 33,
top 43,
bottom 35,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 34,
top 45,
bottom 41,
below 123,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 3,
top 32,
bottom 37,
below 124,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 32,
top 49,
bottom 42,
below 127,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 4,
top 47,
bottom 45,
below 148,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 4,
top 54,
bottom 6,
below 154,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 8,
top 54,
bottom 57,
below 157,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 6,
top 57,
bottom 58,
below 158,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 9,
top 55,
bottom 56,
below 159,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 9,
top 60,
bottom 10,
below 164,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 11,
top 60,
bottom 63,
below 167,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 62,
above 10,
top 63,
bottom 64,
below 168,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 12,
top 61,
bottom 62,
below 169,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 65,
above 12,
top 66,
bottom 13,
below 174,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 67,
above 14,
top 66,
bottom 69,
below 177,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 68,
above 13,
top 69,
bottom 70,
below 178,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 69,
above 15,
top 67,
bottom 68,
below 179,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 71,
above 72,
top 73,
bottom 75,
below 79,
parity any,
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,
214,
215,
216,
217,
218,
219,
220,
221,
222,
223,
224,
225,
226,
227,
228,
229,
230,
231,
232,
233,
234,
235,
236,
237,
238,
239,
240,
241,
242,
243,
244
},
conformers {
{
x {
{ 135149, 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 },
{ 47263, 10, -4 },
{ 64583, 10, -4 },
{ 139583, 10, -4 },
{ 149583, 10, -4 },
{ 143809, 10, -4 },
{ 100508, 10, -4 },
{ 117828, 10, -4 },
{ 94583, 10, -4 },
{ 44583, 10, -4 },
{ 109168, 10, -4 },
{ 57206, 10, -4 },
{ 135149, 10, -4 },
{ 65867, 10, -4 },
{ 126489, 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 },
{ 178423, 10, -4 },
{ 127453, 10, -4 },
{ 163067, 10, -4 },
{ 12737, 10, -3 },
{ 136782, 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 },
{ 65991, 10, -4 },
{ 57331, 10, -4 },
{ 48671, 10, -4 },
{ 48671, 10, -4 },
{ 4001, 10, -3 },
{ 3135, 10, -3 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 5369, 10, -4 },
{ 64583, 10, -4 },
{ 64583, 10, -4 },
{ 74583, 10, -4 },
{ 79583, 10, -4 },
{ 64583, 10, -4 },
{ 89583, 10, -4 },
{ 73244, 10, -4 },
{ 55923, 10, -4 },
{ 54583, 10, -4 },
{ 55923, 10, -4 },
{ 73244, 10, -4 },
{ 104583, 10, -4 },
{ 55923, 10, -4 },
{ 73244, 10, -4 },
{ 89583, 10, -4 },
{ 64583, 10, -4 },
{ 109583, 10, -4 },
{ 119583, 10, -4 },
{ 124583, 10, -4 },
{ 124583, 10, -4 },
{ 38603, 10, -4 },
{ 73244, 10, -4 },
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style {
annotation {
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aromatic,
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aromatic,
aromatic,
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 "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 { 272, 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 25
},
{
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 27
},
{
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 '00000371F07FBE000400000000000000000000000001820000003C68
D1A30000000060C1D400001E02100800000F5EF19A273FFE93C81600B80637F77C00828829B527
2009D8213EEED89DB6FAC5FF9BE671AA6DD513CFE9EFFAF8FE8FE040010000024000C080061000
34800180000C000000'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 "N-(5-chloro-2-pyridyl)-2-[[4-(N,N-dimethylcarbamimidoyl)be
nzoyl]amino]-5-methoxy-benzamide;3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4
S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropy
ran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-te
trahydropyran-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;2-(3,4-d
imethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-isopropyl-pent
anenitrile"
},
{
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 "N-(5-chloro-2-pyridinyl)-2-[[[4-[dimethylamino(imino)methy
l]phenyl]-oxomethyl]amino]-5-methoxybenzamide;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-met
hyl-2-oxanyl]oxy]-4-hydroxy-6-methyl-2-oxanyl]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-tetradec
ahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one;2-(3,4-dimethoxyphenyl)-5
-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile"
},
{
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 "N-(5-chloropyridin-2-yl)-2-[[4-(N,N-d
imethylcarbamimidoyl)benzoyl]amino]-5-methoxybenzamide;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
oxan-2-yl]oxy-4-hydroxy-6-methyloxan-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-tetradecahydro
cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one;2-(3,4-dimethoxyphenyl)-
5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile"
},
{
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 "N-(5-chloropyridin-2-yl)-2-[[4-(N,N-dimethylcarbamimidoyl)
benzoyl]amino]-5-methoxybenzamide;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]ox
y-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydr
oxy-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;2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxy
phenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile"
},
{
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 "N-(5-chloranylpyridin-2-yl)-2-[[4-(N,N-dimethylcarbamimido
yl)phenyl]carbonylamino]-5-methoxy-benzamide;2-(3,4-dimethoxyphenyl)-5-[2-(3,4
-dimethoxyphenyl)ethyl-methyl-amino]-2-propan-2-yl-pentanenitrile;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-bis(oxidanyl)oxan-2-yl]oxy-4-oxida
nyl-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]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 "N-(5-chloro-2-pyridyl)-2-[[4-(N,N-dimethylamidino)benzoyl]
amino]-5-methoxy-benzamide;3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,6
R)-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-tetrahyd
ropyran-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;2-(3,4-dimetho
xyphenyl)-5-[homoveratryl(methyl)amino]-2-isopropyl-valeronitrile"
},
{
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.C27H38N2O4.C23H22ClN5O3/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)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;1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21
-9-11-23(30-4)25(17-21)32-6;1-29(2)21(25)14-4-6-15(7-5-14)22(30)27-19-10-9-17(
32-3)12-18(19)23(31)28-20-11-8-16(24)13-26-20/h12,19-21,23-31,33-38,42-45,47-4
8H,6-11,13-18H2,1-5H3;9-12,17-18,20H,8,13-16H2,1-7H3;4-13,25H,1-3H3,(H,27,30)(
H,26,28,31)/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,3
7-,38-,39+,40+,41+;;/m1../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NCMFGRQKWTUYOD-HUYWWXLUSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1685.8538817"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C91H124ClN7O21"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1687.4"
},
{
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.CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)
(C#N)C2=CC(=C(C=C2)OC)OC.CN(C)C(=N)C1=CC=C(C=C1)C(=O)NC2=C(C=C(C=C2)OC)C(=O)NC
3=NC=C(C=C3)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.CC(C)C(CCCN(C)CCC1=CC(
=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC.CN(C)C(=N)C1=CC=C(C=C1)C(=O)NC2=C(C=C(C
=C2)OC)C(=O)NC3=NC=C(C=C3)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 { 374, 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 "1685.8538817"
}
},
count {
heavy-atom 120,
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 3,
tautomers -1
}
}
}