PC-Compounds ::= {
{
id {
id cid 21584522
},
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
},
element {
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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,
7,
7,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
19,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
25,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
30,
31,
32,
32,
33,
33,
34,
34,
34,
35,
36,
36,
37,
37,
37,
38,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
44,
44,
46,
46,
46,
47,
48,
48,
48,
49,
51,
51,
51,
52,
52,
52,
53,
53,
53,
54,
54,
55,
55,
56,
56,
57,
57,
57,
58,
58,
59,
59,
60,
61,
61,
61,
62,
63,
63,
64,
64,
65,
65,
65,
66,
66,
66,
67,
67,
68,
69,
69,
69,
70,
70,
70,
71,
71,
72,
72,
72,
73,
73
},
aid2 {
31,
47,
29,
92,
39,
52,
39,
45,
57,
47,
50,
65,
50,
70,
136,
71,
137,
72,
138,
73,
139,
74,
140,
75,
141,
76,
142,
77,
143,
74,
75,
76,
77,
26,
33,
37,
28,
35,
41,
49,
60,
111,
55,
56,
61,
26,
28,
30,
32,
27,
78,
31,
34,
36,
29,
79,
31,
39,
33,
80,
81,
82,
35,
40,
83,
84,
42,
85,
86,
43,
38,
87,
38,
88,
89,
90,
44,
91,
93,
94,
95,
96,
97,
98,
45,
99,
45,
46,
48,
49,
50,
51,
53,
100,
101,
54,
102,
103,
104,
105,
106,
107,
55,
58,
108,
56,
59,
109,
110,
112,
113,
114,
115,
116,
62,
117,
60,
63,
64,
62,
118,
119,
66,
67,
120,
68,
121,
122,
123,
124,
69,
125,
126,
68,
127,
128,
129,
130,
131,
71,
74,
132,
75,
133,
73,
76,
134,
77,
135
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
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,
double,
single,
single,
single,
single,
single,
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
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
}
},
stereo {
tetrahedral {
center 25,
above 26,
top 28,
bottom 30,
below 32,
parity any,
type tetrahedral
},
tetrahedral {
center 26,
above 21,
top 25,
bottom 27,
below 78,
parity any,
type tetrahedral
},
tetrahedral {
center 27,
above 26,
top 31,
bottom 34,
below 36,
parity any,
type tetrahedral
},
tetrahedral {
center 28,
above 22,
top 25,
bottom 29,
below 79,
parity any,
type tetrahedral
},
tetrahedral {
center 29,
above 2,
top 28,
bottom 31,
below 39,
parity any,
type tetrahedral
},
tetrahedral {
center 31,
above 1,
top 27,
bottom 29,
below 82,
parity any,
type tetrahedral
},
tetrahedral {
center 46,
above 44,
top 48,
bottom 49,
below 50,
parity any,
type tetrahedral
},
tetrahedral {
center 53,
above 48,
top 55,
bottom 58,
below 108,
parity any,
type tetrahedral
},
tetrahedral {
center 70,
above 9,
top 71,
bottom 74,
below 132,
parity any,
type tetrahedral
},
tetrahedral {
center 71,
above 10,
top 70,
bottom 75,
below 133,
parity any,
type tetrahedral
},
tetrahedral {
center 72,
above 11,
top 73,
bottom 76,
below 134,
parity any,
type tetrahedral
},
tetrahedral {
center 73,
above 12,
top 72,
bottom 77,
below 135,
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
},
conformers {
{
x {
{ 53374, 10, -4 },
{ 66049, 10, -4 },
{ 73481, 10, -4 },
{ 71402, 10, -4 },
{ 67074, 10, -4 },
{ 66246, 10, -4 },
{ 49056, 10, -4 },
{ 36295, 10, -4 },
{ 128284, 10, -4 },
{ 136945, 10, -4 },
{ 128284, 10, -4 },
{ 136945, 10, -4 },
{ 110964, 10, -4 },
{ 154265, 10, -4 },
{ 110964, 10, -4 },
{ 154265, 10, -4 },
{ 119624, 10, -4 },
{ 145605, 10, -4 },
{ 119624, 10, -4 },
{ 145605, 10, -4 },
{ 2911, 10, -3 },
{ 59905, 10, -4 },
{ 31182, 10, -4 },
{ 502, 10, -2 },
{ 44507, 10, -4 },
{ 38253, 10, -4 },
{ 41141, 10, -4 },
{ 5365, 10, -3 },
{ 56539, 10, -4 },
{ 40656, 10, -4 },
{ 50284, 10, -4 },
{ 47874, 10, -4 },
{ 26222, 10, -4 },
{ 44232, 10, -4 },
{ 57016, 10, -4 },
{ 34887, 10, -4 },
{ 22856, 10, -4 },
{ 25744, 10, -4 },
{ 6397, 10, -3 },
{ 44985, 10, -4 },
{ 69415, 10, -4 },
{ 3754, 10, -3 },
{ 63271, 10, -4 },
{ 5124, 10, -3 },
{ 60382, 10, -4 },
{ 48149, 10, -4 },
{ 56465, 10, -4 },
{ 5766, 10, -3 },
{ 39239, 10, -4 },
{ 43609, 10, -4 },
{ 49773, 10, -4 },
{ 80912, 10, -4 },
{ 622, 10, -2 },
{ 36149, 10, -4 },
{ 5911, 10, -3 },
{ 40689, 10, -4 },
{ 76855, 10, -4 },
{ 69492, 10, -4 },
{ 26208, 10, -4 },
{ 23145, 10, -4 },
{ 58122, 10, -4 },
{ 67508, 10, -4 },
{ 19392, 10, -4 },
{ 13053, 10, -4 },
{ 6054, 10, -3 },
{ 75112, 10, -4 },
{ 925, 10, -3 },
{ 6058, 10, -4 },
{ 7329, 10, -3 },
{ 128284, 10, -4 },
{ 136945, 10, -4 },
{ 128284, 10, -4 },
{ 136945, 10, -4 },
{ 119624, 10, -4 },
{ 145605, 10, -4 },
{ 119624, 10, -4 },
{ 145605, 10, -4 },
{ 34104, 10, -4 },
{ 59715, 10, -4 },
{ 46419, 10, -4 },
{ 38245, 10, -4 },
{ 56349, 10, -4 },
{ 2389, 10, -3 },
{ 20397, 10, -4 },
{ 48049, 10, -4 },
{ 49706, 10, -4 },
{ 36803, 10, -4 },
{ 19038, 10, -4 },
{ 17381, 10, -4 },
{ 21595, 10, -4 },
{ 3892, 10, -3 },
{ 70198, 10, -4 },
{ 71331, 10, -4 },
{ 75312, 10, -4 },
{ 67499, 10, -4 },
{ 32933, 10, -4 },
{ 33392, 10, -4 },
{ 42148, 10, -4 },
{ 69335, 10, -4 },
{ 57984, 10, -4 },
{ 63724, 10, -4 },
{ 45166, 10, -4 },
{ 45625, 10, -4 },
{ 54381, 10, -4 },
{ 76764, 10, -4 },
{ 8552, 10, -3 },
{ 85061, 10, -4 },
{ 6716, 10, -3 },
{ 65301, 10, -4 },
{ 60399, 10, -4 },
{ 27189, 10, -4 },
{ 40365, 10, -4 },
{ 34624, 10, -4 },
{ 75566, 10, -4 },
{ 8292, 10, -3 },
{ 78144, 10, -4 },
{ 754, 10, -2 },
{ 61319, 10, -4 },
{ 5349, 10, -3 },
{ 21371, 10, -4 },
{ 1121, 10, -3 },
{ 60864, 10, -4 },
{ 66732, 10, -4 },
{ 60216, 10, -4 },
{ 78259, 10, -4 },
{ 8092, 10, -3 },
{ 5115, 10, -4 },
{ 0, 10, 0 },
{ 79386, 10, -4 },
{ 7216, 10, -3 },
{ 67194, 10, -4 },
{ 122915, 10, -4 },
{ 142314, 10, -4 },
{ 133654, 10, -4 },
{ 142314, 10, -4 },
{ 122915, 10, -4 },
{ 142314, 10, -4 },
{ 122915, 10, -4 },
{ 142314, 10, -4 },
{ 105594, 10, -4 },
{ 159634, 10, -4 },
{ 105594, 10, -4 },
{ 159634, 10, -4 }
},
y {
{ 2155, 10, -3 },
{ 41096, 10, -4 },
{ 34405, 10, -4 },
{ 24624, 10, -4 },
{ 85999, 10, -4 },
{ 996, 10, -3 },
{ 72725, 10, -4 },
{ 74293, 10, -4 },
{ 32427, 10, -4 },
{ 57427, 10, -4 },
{ 83702, 10, -4 },
{ 108702, 10, -4 },
{ 42427, 10, -4 },
{ 47427, 10, -4 },
{ 93702, 10, -4 },
{ 98702, 10, -4 },
{ 57427, 10, -4 },
{ 32427, 10, -4 },
{ 108702, 10, -4 },
{ 83702, 10, -4 },
{ 43836, 10, -4 },
{ 53842, 10, -4 },
{ 8874, 10, -3 },
{ 116073, 10, -4 },
{ 48839, 10, -4 },
{ 41893, 10, -4 },
{ 33004, 10, -4 },
{ 46896, 10, -4 },
{ 38006, 10, -4 },
{ 59196, 10, -4 },
{ 3106, 10, -3 },
{ 64675, 10, -4 },
{ 52726, 10, -4 },
{ 23493, 10, -4 },
{ 62732, 10, -4 },
{ 26057, 10, -4 },
{ 3689, 10, -3 },
{ 28, 10, -1 },
{ 31315, 10, -4 },
{ 73565, 10, -4 },
{ 56932, 10, -4 },
{ 16062, 10, -4 },
{ 69678, 10, -4 },
{ 80511, 10, -4 },
{ 78568, 10, -4 },
{ 90022, 10, -4 },
{ 12039, 10, -4 },
{ 93112, 10, -4 },
{ 94562, 10, -4 },
{ 81112, 10, -4 },
{ 4608, 10, -4 },
{ 27714, 10, -4 },
{ 102022, 10, -4 },
{ 104072, 10, -4 },
{ 111533, 10, -4 },
{ 112982, 10, -4 },
{ 8392, 10, -3 },
{ 108888, 10, -4 },
{ 104047, 10, -4 },
{ 9459, 10, -3 },
{ 122201, 10, -4 },
{ 118706, 10, -4 },
{ 111842, 10, -4 },
{ 92272, 10, -4 },
{ 73327, 10, -4 },
{ 1252, 10, -2 },
{ 109758, 10, -4 },
{ 99908, 10, -4 },
{ 135033, 10, -4 },
{ 42427, 10, -4 },
{ 47427, 10, -4 },
{ 93702, 10, -4 },
{ 98702, 10, -4 },
{ 47427, 10, -4 },
{ 42427, 10, -4 },
{ 98702, 10, -4 },
{ 93702, 10, -4 },
{ 37286, 10, -4 },
{ 45607, 10, -4 },
{ 61482, 10, -4 },
{ 64907, 10, -4 },
{ 29771, 10, -4 },
{ 58471, 10, -4 },
{ 50601, 10, -4 },
{ 18607, 10, -4 },
{ 26404, 10, -4 },
{ 20161, 10, -4 },
{ 41776, 10, -4 },
{ 3398, 10, -3 },
{ 23393, 10, -4 },
{ 74854, 10, -4 },
{ 45704, 10, -4 },
{ 51036, 10, -4 },
{ 58848, 10, -4 },
{ 62829, 10, -4 },
{ 2021, 10, -3 },
{ 11454, 10, -4 },
{ 11913, 10, -4 },
{ 68389, 10, -4 },
{ 8692, 10, -3 },
{ 91823, 10, -4 },
{ 8756, 10, -4 },
{ 0, 10, 0 },
{ 459, 10, -4 },
{ 23106, 10, -4 },
{ 23565, 10, -4 },
{ 32322, 10, -4 },
{ 98303, 10, -4 },
{ 111857, 10, -4 },
{ 117597, 10, -4 },
{ 83996, 10, -4 },
{ 119174, 10, -4 },
{ 114272, 10, -4 },
{ 77856, 10, -4 },
{ 82631, 10, -4 },
{ 89985, 10, -4 },
{ 107008, 10, -4 },
{ 127513, 10, -4 },
{ 126322, 10, -4 },
{ 117717, 10, -4 },
{ 86352, 10, -4 },
{ 67136, 10, -4 },
{ 73651, 10, -4 },
{ 79518, 10, -4 },
{ 119858, 10, -4 },
{ 127371, 10, -4 },
{ 114378, 10, -4 },
{ 9859, 10, -3 },
{ 136163, 10, -4 },
{ 141129, 10, -4 },
{ 133903, 10, -4 },
{ 39327, 10, -4 },
{ 50527, 10, -4 },
{ 90602, 10, -4 },
{ 101802, 10, -4 },
{ 29327, 10, -4 },
{ 60527, 10, -4 },
{ 80602, 10, -4 },
{ 111802, 10, -4 },
{ 45527, 10, -4 },
{ 44327, 10, -4 },
{ 96802, 10, -4 },
{ 95602, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
wavy,
wavy
},
aid1 {
23,
23,
25,
26,
27,
28,
29,
31,
32,
32,
35,
40,
43,
44,
46,
49,
53,
54,
59,
59,
60,
63,
64,
67,
70,
71,
72,
73
},
aid2 {
49,
60,
30,
21,
34,
22,
2,
1,
35,
40,
43,
44,
45,
45,
50,
54,
48,
59,
60,
63,
64,
67,
68,
68,
9,
10,
11,
12
}
}
}
}
}
},
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 { 182, 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 23
},
{
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 10
},
{
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 16
},
{
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 '00000371F07FBE00000000000000000000000000000162C580003060
C102000016005881F400001E00100800000F7CE19E0632CEF3C99600A80324F24C028288202122
200899217E6C980F36FEC4F59B86702867F019DBE807FBD9F39FA8000202000A00005080060408
14A000000000000000'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 "2,3-dihydroxybutanedioic acid;methyl
11-acetoxy-12-ethyl-4-(16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.
1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl)-10-hydroxy-5-methoxy-8-met
hyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10
-carboxylate"
},
{
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 "11-acetyloxy-12-ethyl-4-(16-ethyl-12-methoxycarbonyl-1,10-
diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl)-10-hy
droxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca
-2,4,6,13-tetraene-10-carboxylic acid methyl ester;2,3-dihydroxybutanedioic
acid"
},
{
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 "2,3-dihydroxybutanedioic acid;methyl
11-acetyloxy-12-ethyl-4-(16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.
3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl)-10
-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.0
2,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate"
},
{
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 "2,3-dihydroxybutanedioic acid;methyl
11-acetyloxy-12-ethyl-4-(16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.
3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl)-10-hydroxy-5-methoxy-8-m
ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-
10-carboxylate"
},
{
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 "2,3-bis(oxidanyl)butanedioic acid;methyl
11-acetyloxy-12-ethyl-4-(16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.
3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl)-5-methoxy-8-methyl-10-ox
idanyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene
-10-carboxylate"
},
{
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 "11-acetoxy-4-(12-carbomethoxy-16-ethyl-1,10-diazatetracycl
o[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl)-12-ethyl-10-hydroxy
-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,
6,13-tetraene-10-carboxylic acid methyl ester;tartaric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C45H54N4O8.2C4H6O6/c1-8-27-19-28-22-44(40(51)55-6
,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)
47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)5
6-7;2*5-1(3(7)8)2(6)4(9)10/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H
3;2*1-2,5-6H,(H,7,8)(H,9,10)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "CILBMBUYJCWATM-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1078.42704051"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C53H66N4O20"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1079.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC1=CC2CC(C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78
CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC.C(C(C(=O)O)O)(C(=O)O
)O.C(C(C(=O)O)O)(C(=O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC1=CC2CC(C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78
CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC.C(C(C(=O)O)O)(C(=O)O
)O.C(C(C(=O)O)O)(C(=O)O)O"
},
{
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 { 364, 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 "1078.42704051"
}
},
count {
heavy-atom 77,
atom-chiral 12,
atom-chiral-def 0,
atom-chiral-undef 12,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}