PC-Compounds ::= {
{
id {
id cid 46937270
},
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
},
element {
s,
s,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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,
5,
5,
6,
6,
7,
7,
8,
8,
9,
10,
11,
11,
12,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
39,
39,
39,
40,
40,
40,
41,
41,
42,
42,
44,
45,
45,
46,
46,
47,
47,
48,
48,
49,
49,
50,
53,
53,
54,
54,
55,
55,
56,
56,
57,
58,
59,
59,
60,
62,
63,
63,
63,
64,
64,
64,
65,
65,
65,
66,
66,
66,
67,
67,
67,
68,
69,
69,
69,
70,
70,
70,
71,
72,
72,
72,
73,
74,
75,
75,
75,
76,
77,
77,
77,
78,
78,
78,
79
},
aid2 {
73,
74,
71,
79,
23,
98,
28,
43,
65,
44,
67,
50,
69,
51,
70,
43,
52,
61,
72,
57,
58,
21,
28,
89,
24,
43,
92,
27,
52,
99,
30,
58,
108,
52,
63,
66,
68,
74,
76,
79,
22,
25,
80,
23,
81,
82,
24,
83,
26,
84,
31,
85,
86,
34,
87,
88,
28,
29,
90,
39,
40,
91,
32,
35,
93,
41,
42,
33,
94,
95,
36,
96,
97,
46,
47,
38,
48,
37,
45,
38,
44,
49,
100,
101,
102,
103,
104,
105,
53,
106,
54,
107,
50,
51,
109,
55,
110,
56,
111,
57,
112,
59,
113,
51,
60,
114,
60,
115,
62,
116,
62,
117,
61,
64,
61,
118,
119,
120,
68,
121,
122,
123,
124,
125,
71,
126,
127,
128,
129,
130,
131,
132,
133,
73,
134,
135,
136,
137,
138,
139,
76,
140,
141,
142,
143,
75,
77,
78,
144,
145,
146,
147,
148,
149,
150,
151,
152
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 21,
above 14,
top 25,
bottom 22,
below 80,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 3,
top 22,
bottom 24,
below 83,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 15,
top 26,
bottom 23,
below 84,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 16,
top 29,
bottom 28,
below 90,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 17,
top 32,
bottom 35,
below 93,
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
},
conformers {
{
x {
{ 111459, 10, -4 },
{ 75127, 10, -4 },
{ 1403, 10, -3 },
{ 48671, 10, -4 },
{ 48671, 10, -4 },
{ 63576, 10, -4 },
{ 80411, 10, -4 },
{ 98866, 10, -4 },
{ 4001, 10, -3 },
{ 74651, 10, -4 },
{ 32736, 10, -4 },
{ 3682, 10, -3 },
{ 79841, 10, -4 },
{ 4001, 10, -3 },
{ 3135, 10, -3 },
{ 65991, 10, -4 },
{ 64235, 10, -4 },
{ 83312, 10, -4 },
{ 109768, 10, -4 },
{ 76818, 10, -4 },
{ 3135, 10, -3 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 2269, 10, -3 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 57331, 10, -4 },
{ 48671, 10, -4 },
{ 57331, 10, -4 },
{ 68574, 10, -4 },
{ 2269, 10, -3 },
{ 78574, 10, -4 },
{ 84809, 10, -4 },
{ 1403, 10, -3 },
{ 62339, 10, -4 },
{ 82584, 10, -4 },
{ 73574, 10, -4 },
{ 64565, 10, -4 },
{ 65991, 10, -4 },
{ 48671, 10, -4 },
{ 1403, 10, -3 },
{ 3135, 10, -3 },
{ 4001, 10, -3 },
{ 72636, 10, -4 },
{ 9128, 10, -3 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 53474, 10, -4 },
{ 58398, 10, -4 },
{ 81197, 10, -4 },
{ 90581, 10, -4 },
{ 74651, 10, -4 },
{ 1403, 10, -3 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 44655, 10, -4 },
{ 69869, 10, -4 },
{ 4859, 10, -3 },
{ 2269, 10, -3 },
{ 42485, 10, -4 },
{ 1403, 10, -3 },
{ 91972, 10, -4 },
{ 6553, 10, -3 },
{ 57331, 10, -4 },
{ 83312, 10, -4 },
{ 62714, 10, -4 },
{ 100632, 10, -4 },
{ 88652, 10, -4 },
{ 107858, 10, -4 },
{ 65991, 10, -4 },
{ 29788, 10, -4 },
{ 101677, 10, -4 },
{ 116459, 10, -4 },
{ 126404, 10, -4 },
{ 67036, 10, -4 },
{ 132282, 10, -4 },
{ 130471, 10, -4 },
{ 81818, 10, -4 },
{ 3135, 10, -3 },
{ 33471, 10, -4 },
{ 37456, 10, -4 },
{ 2269, 10, -3 },
{ 2269, 10, -3 },
{ 16584, 10, -4 },
{ 20569, 10, -4 },
{ 11909, 10, -4 },
{ 7924, 10, -4 },
{ 4001, 10, -3 },
{ 627, 10, -2 },
{ 51962, 10, -4 },
{ 3135, 10, -3 },
{ 62413, 10, -4 },
{ 8416, 10, -3 },
{ 77195, 10, -4 },
{ 90395, 10, -4 },
{ 88675, 10, -4 },
{ 1403, 10, -3 },
{ 65991, 10, -4 },
{ 69091, 10, -4 },
{ 7136, 10, -3 },
{ 62891, 10, -4 },
{ 51771, 10, -4 },
{ 43301, 10, -4 },
{ 45571, 10, -4 },
{ 866, 10, -3 },
{ 3672, 10, -3 },
{ 58053, 10, -4 },
{ 96834, 10, -4 },
{ 28059, 10, -4 },
{ 0, 10, 0 },
{ 53441, 10, -4 },
{ 61058, 10, -4 },
{ 866, 10, -3 },
{ 3672, 10, -3 },
{ 28059, 10, -4 },
{ 0, 10, 0 },
{ 45885, 10, -4 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 95957, 10, -4 },
{ 87987, 10, -4 },
{ 71116, 10, -4 },
{ 6284, 10, -3 },
{ 59944, 10, -4 },
{ 61316, 10, -4 },
{ 53346, 10, -4 },
{ 77112, 10, -4 },
{ 83312, 10, -4 },
{ 89512, 10, -4 },
{ 56537, 10, -4 },
{ 62179, 10, -4 },
{ 68891, 10, -4 },
{ 85139, 10, -4 },
{ 93761, 10, -4 },
{ 92164, 10, -4 },
{ 11057, 10, -3 },
{ 113434, 10, -4 },
{ 105147, 10, -4 },
{ 23864, 10, -4 },
{ 27961, 10, -4 },
{ 35713, 10, -4 },
{ 9707, 10, -3 },
{ 13257, 10, -3 },
{ 62429, 10, -4 },
{ 127266, 10, -4 },
{ 135926, 10, -4 },
{ 137298, 10, -4 },
{ 136135, 10, -4 },
{ 132993, 10, -4 },
{ 124808, 10, -4 },
{ 87984, 10, -4 }
},
y {
{ 54176, 10, -4 },
{ 40267, 10, -4 },
{ 562, 10, -2 },
{ 562, 10, -2 },
{ 362, 10, -2 },
{ 149865, 10, -4 },
{ 138196, 10, -4 },
{ 147084, 10, -4 },
{ 512, 10, -2 },
{ 812, 10, -2 },
{ 166676, 10, -4 },
{ 18468, 10, -3 },
{ 202904, 10, -4 },
{ 712, 10, -2 },
{ 362, 10, -2 },
{ 662, 10, -2 },
{ 195389, 10, -4 },
{ 662, 10, -2 },
{ 70267, 10, -4 },
{ 24176, 10, -4 },
{ 662, 10, -2 },
{ 562, 10, -2 },
{ 512, 10, -2 },
{ 412, 10, -2 },
{ 712, 10, -2 },
{ 362, 10, -2 },
{ 712, 10, -2 },
{ 662, 10, -2 },
{ 812, 10, -2 },
{ 18638, 10, -3 },
{ 812, 10, -2 },
{ 18638, 10, -3 },
{ 178561, 10, -4 },
{ 262, 10, -2 },
{ 178561, 10, -4 },
{ 168812, 10, -4 },
{ 164473, 10, -4 },
{ 168812, 10, -4 },
{ 862, 10, -2 },
{ 862, 10, -2 },
{ 862, 10, -2 },
{ 862, 10, -2 },
{ 412, 10, -2 },
{ 154099, 10, -4 },
{ 163078, 10, -4 },
{ 212, 10, -2 },
{ 212, 10, -2 },
{ 182757, 10, -4 },
{ 161185, 10, -4 },
{ 148165, 10, -4 },
{ 152685, 10, -4 },
{ 712, 10, -2 },
{ 962, 10, -2 },
{ 962, 10, -2 },
{ 112, 10, -2 },
{ 112, 10, -2 },
{ 178466, 10, -4 },
{ 203652, 10, -4 },
{ 161225, 10, -4 },
{ 1012, 10, -2 },
{ 168901, 10, -4 },
{ 62, 10, -2 },
{ 712, 10, -2 },
{ 212661, 10, -4 },
{ 412, 10, -2 },
{ 562, 10, -2 },
{ 139902, 10, -4 },
{ 662, 10, -2 },
{ 132531, 10, -4 },
{ 151457, 10, -4 },
{ 362, 10, -2 },
{ 15712, 10, -3 },
{ 56255, 10, -4 },
{ 62836, 10, -4 },
{ 63881, 10, -4 },
{ 26255, 10, -4 },
{ 55791, 10, -4 },
{ 73017, 10, -4 },
{ 32836, 10, -4 },
{ 724, 10, -2 },
{ 50374, 10, -4 },
{ 57277, 10, -4 },
{ 574, 10, -2 },
{ 35, 10, -1 },
{ 72277, 10, -4 },
{ 65374, 10, -4 },
{ 42026, 10, -4 },
{ 35123, 10, -4 },
{ 774, 10, -2 },
{ 743, 10, -2 },
{ 781, 10, -2 },
{ 3, 10, 0 },
{ 187074, 10, -4 },
{ 18907, 10, -3 },
{ 192424, 10, -4 },
{ 175871, 10, -4 },
{ 183409, 10, -4 },
{ 624, 10, -2 },
{ 6, 10, 0 },
{ 80831, 10, -4 },
{ 893, 10, -2 },
{ 91569, 10, -4 },
{ 91569, 10, -4 },
{ 893, 10, -2 },
{ 80831, 10, -4 },
{ 831, 10, -2 },
{ 831, 10, -2 },
{ 195853, 10, -4 },
{ 165832, 10, -4 },
{ 243, 10, -2 },
{ 243, 10, -2 },
{ 188957, 10, -4 },
{ 155585, 10, -4 },
{ 993, 10, -2 },
{ 993, 10, -2 },
{ 81, 10, -2 },
{ 81, 10, -2 },
{ 155646, 10, -4 },
{ 1074, 10, -2 },
{ 0, 10, 0 },
{ 7595, 10, -3 },
{ 7595, 10, -3 },
{ 215351, 10, -4 },
{ 218247, 10, -4 },
{ 209971, 10, -4 },
{ 4595, 10, -3 },
{ 4595, 10, -3 },
{ 562, 10, -2 },
{ 5, 10, 0 },
{ 562, 10, -2 },
{ 140437, 10, -4 },
{ 133725, 10, -4 },
{ 139367, 10, -4 },
{ 127422, 10, -4 },
{ 129019, 10, -4 },
{ 13764, 10, -3 },
{ 145881, 10, -4 },
{ 154169, 10, -4 },
{ 157033, 10, -4 },
{ 158948, 10, -4 },
{ 151196, 10, -4 },
{ 155293, 10, -4 },
{ 52106, 10, -4 },
{ 64529, 10, -4 },
{ 22106, 10, -4 },
{ 52147, 10, -4 },
{ 50775, 10, -4 },
{ 59435, 10, -4 },
{ 70495, 10, -4 },
{ 78681, 10, -4 },
{ 75538, 10, -4 },
{ 33484, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
2,
2,
19,
19,
20,
20,
21,
23,
24,
27,
30,
31,
31,
34,
34,
35,
35,
36,
36,
37,
38,
41,
42,
44,
45,
46,
47,
48,
49,
50,
53,
54,
55,
56,
57,
59,
68,
71
},
aid2 {
73,
74,
71,
79,
68,
74,
76,
79,
14,
3,
15,
16,
17,
41,
42,
46,
47,
38,
48,
37,
45,
44,
49,
53,
54,
50,
51,
55,
56,
57,
59,
51,
60,
60,
62,
62,
61,
61,
73,
76
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 178, 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 15
},
{
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 5
},
{
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 23
},
{
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 '00000371F07FBC00600000000000000000000000000162C000003060
C000060800000001F400001E04100800000D3CE5DE06BF8F93C81608AC03B5775C0282F8A0712A
3848D89DFEECC98F7732E4B13F9C702A2FD617FAA98790F0FF0EA0000108001840004000021000
308000000000000000'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-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a
]heptalen-7-yl]acetamide;thiazol-5-ylmethyl
N-[(1S,2S,4S)-1-benzyl-2-hydroxy-4-[[(2S)-2-[[(2-isopropylthiazol-4-yl)methyl
-methyl-carbamoyl]amino]-3-methyl-butanoyl]amino]-5-phenyl-pentyl]carbamate"
},
{
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-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[[methyl-[(2-
propan-2-yl-4-thiazolyl)methyl]amino]-oxomethyl]amino]-1-oxobutyl]amino]-1,6-d
iphenylhexan-2-yl]carbamic acid 5-thiazolylmethyl
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 "2021.05.07"
},
value sval "N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihy
dro-5H-benzo[a]heptalen-7-yl]acetamide;1,3-thiazol-5-ylmethyl
N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-
2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]am
ino]-1,6-diphenylhexan-2-yl]carbamate"
},
{
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-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a
]heptalen-7-yl]acetamide;1,3-thiazol-5-ylmethyl
N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thia
zol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbama
te"
},
{
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-[(7S)-1,2,3,10-tetramethoxy-9-oxidanylidene-6,7-dihydro-
5H-benzo[a]heptalen-7-yl]ethanamide;1,3-thiazol-5-ylmethyl
N-[(2S,3S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)m
ethyl]carbamoyl]amino]butanoyl]amino]-3-oxidanyl-1,6-diphenyl-hexan-2-yl]carba
mate"
},
{
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-[(1S,2S,4S)-1-benzyl-2-hydroxy-4-[[(2S)-2-[[(2-isopropyl
thiazol-4-yl)methyl-methyl-carbamoyl]amino]-3-methyl-butanoyl]amino]-5-phenyl-
pentyl]carbamic acid thiazol-5-ylmethyl
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 "2021.05.07"
},
value sval "InChI=1S/C37H48N6O5S2.C22H25NO6/c1-24(2)33(42-36(46)43(5)2
0-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-
14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30;1-12(24)23-16-8-6-13-10-19(2
7-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h6-15,19,22-25,28,3
1-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46);7,9-11,16H,6,8H2,1-5H
3,(H,23,24)/t28-,31-,32-,33-;16-/m00/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DULCRZHCZVKXCW-FTENEZOGSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1119.48094852"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C59H73N7O11S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1120.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC
(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O.CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C1
3)OC)OC)OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=C
C=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O.CC(=O)N[C@H]1CCC2=CC(=C
(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC"
},
{
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 { 285, 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 "1119.48094852"
}
},
count {
heavy-atom 79,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}