PC-Compounds ::= {
{
id {
id cid 72201036
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
4,
5,
5,
6,
6,
7,
7,
8,
9,
10,
11,
11,
12,
12,
13,
14,
14,
15,
15,
16,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25,
25,
25,
26,
27,
28,
28,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
33,
33,
33,
34,
34,
35,
35,
35,
36,
37,
37,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
46,
46,
47,
48,
48,
49,
49,
50,
50,
51,
52,
53,
54,
54,
54,
55,
55,
56,
56,
56,
57,
57,
57,
58,
58,
58,
59,
59,
59
},
aid2 {
24,
84,
26,
85,
27,
40,
29,
42,
32,
43,
36,
44,
38,
45,
45,
52,
53,
57,
117,
60,
118,
60,
61,
119,
62,
120,
61,
62,
22,
34,
39,
47,
52,
53,
21,
22,
23,
29,
27,
28,
63,
24,
64,
25,
30,
65,
26,
27,
26,
32,
66,
33,
67,
34,
35,
38,
37,
68,
31,
69,
70,
32,
36,
71,
72,
36,
73,
74,
75,
76,
37,
77,
78,
79,
80,
81,
82,
83,
41,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
46,
47,
48,
49,
50,
103,
51,
104,
51,
105,
106,
54,
55,
55,
56,
107,
108,
109,
110,
111,
112,
58,
59,
60,
61,
113,
114,
62,
115,
116
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
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,
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,
double,
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
}
},
stereo {
tetrahedral {
center 20,
above 21,
top 22,
bottom 23,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 20,
top 28,
bottom 27,
below 63,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 18,
top 20,
bottom 24,
below 64,
parity any,
type tetrahedral
},
tetrahedral {
center 23,
above 20,
top 25,
bottom 30,
below 65,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 1,
top 26,
bottom 22,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 23,
top 26,
bottom 32,
below 66,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 2,
top 24,
bottom 25,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 3,
top 21,
bottom 24,
below 67,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 21,
top 35,
bottom 34,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 4,
top 37,
bottom 20,
below 68,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 30,
top 32,
bottom 36,
below 71,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 5,
top 31,
bottom 25,
below 72,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 6,
top 33,
bottom 31,
below 79,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 52,
top 56,
bottom 55,
below 107,
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
},
conformers {
{
x {
{ 8342, 10, -3 },
{ 79007, 10, -4 },
{ 94183, 10, -4 },
{ 11241, 10, -3 },
{ 75241, 10, -4 },
{ 71233, 10, -4 },
{ 12107, 10, -3 },
{ 11241, 10, -3 },
{ 141896, 10, -4 },
{ 108817, 10, -4 },
{ 1769, 10, -3 },
{ 5369, 10, -4 },
{ 1403, 10, -3 },
{ 4001, 10, -3 },
{ 4269, 10, -3 },
{ 2269, 10, -3 },
{ 4269, 10, -3 },
{ 124363, 10, -4 },
{ 12631, 10, -3 },
{ 104896, 10, -4 },
{ 104896, 10, -4 },
{ 114916, 10, -4 },
{ 98113, 10, -4 },
{ 89655, 10, -4 },
{ 89655, 10, -4 },
{ 85891, 10, -4 },
{ 98113, 10, -4 },
{ 11241, 10, -3 },
{ 11241, 10, -3 },
{ 98891, 10, -4 },
{ 90913, 10, -4 },
{ 85205, 10, -4 },
{ 79442, 10, -4 },
{ 124363, 10, -4 },
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{ 12107, 10, -3 },
{ 12973, 10, -3 },
{ 12973, 10, -3 },
{ 13839, 10, -3 },
{ 13839, 10, -3 },
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{ 147051, 10, -4 },
{ 131902, 10, -4 },
{ 116697, 10, -4 },
{ 125745, 10, -4 },
{ 116348, 10, -4 },
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{ 2269, 10, -3 },
{ 3135, 10, -3 },
{ 2769, 10, -3 },
{ 1403, 10, -3 },
{ 3135, 10, -3 },
{ 3769, 10, -3 },
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{ 116155, 10, -4 },
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{ 1039, 10, -2 },
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{ 11797, 10, -3 },
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{ 68358, 10, -4 },
{ 6538, 10, -3 },
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{ 13839, 10, -3 },
{ 13839, 10, -3 },
{ 15242, 10, -3 },
{ 15242, 10, -3 },
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{ 130211, 10, -4 },
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{ 33471, 10, -4 },
{ 37456, 10, -4 },
{ 21864, 10, -4 },
{ 28766, 10, -4 },
{ 2079, 10, -3 },
{ 0, 10, 0 },
{ 4538, 10, -3 },
{ 3959, 10, -3 }
},
y {
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{ 70873, 10, -4 },
{ 108491, 10, -4 },
{ 104233, 10, -4 },
{ 113071, 10, -4 },
{ 6614, 10, -3 },
{ 5114, 10, -3 },
{ 23104, 10, -4 },
{ 35143, 10, -4 },
{ 54602, 10, -4 },
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{ 63262, 10, -4 },
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{ 31743, 10, -4 },
{ 94154, 10, -4 },
{ 85478, 10, -4 },
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{ 97632, 10, -4 },
{ 89816, 10, -4 },
{ 80068, 10, -4 },
{ 8114, 10, -3 },
{ 98491, 10, -4 },
{ 108204, 10, -4 },
{ 111613, 10, -4 },
{ 10508, 10, -3 },
{ 92515, 10, -4 },
{ 82682, 10, -4 },
{ 85478, 10, -4 },
{ 10736, 10, -3 },
{ 94154, 10, -4 },
{ 7114, 10, -3 },
{ 96148, 10, -4 },
{ 62872, 10, -4 },
{ 92159, 10, -4 },
{ 113491, 10, -4 },
{ 95181, 10, -4 },
{ 123036, 10, -4 },
{ 5614, 10, -3 },
{ 5114, 10, -3 },
{ 4114, 10, -3 },
{ 5614, 10, -3 },
{ 3614, 10, -3 },
{ 5114, 10, -3 },
{ 4114, 10, -3 },
{ 23452, 10, -4 },
{ 28987, 10, -4 },
{ 15572, 10, -4 },
{ 18993, 10, -4 },
{ 596, 10, -3 },
{ 63262, 10, -4 },
{ 58262, 10, -4 },
{ 71922, 10, -4 },
{ 68262, 10, -4 },
{ 48262, 10, -4 },
{ 71922, 10, -4 },
{ 77001, 10, -4 },
{ 99168, 10, -4 },
{ 102904, 10, -4 },
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{ 74201, 10, -4 },
{ 101591, 10, -4 },
{ 114128, 10, -4 },
{ 107005, 10, -4 },
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{ 110611, 10, -4 },
{ 8653, 10, -3 },
{ 93332, 10, -4 },
{ 82947, 10, -4 },
{ 76505, 10, -4 },
{ 86554, 10, -4 },
{ 79652, 10, -4 },
{ 113511, 10, -4 },
{ 9998, 10, -3 },
{ 93077, 10, -4 },
{ 65314, 10, -4 },
{ 72216, 10, -4 },
{ 68409, 10, -4 },
{ 84009, 10, -4 },
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{ 57911, 10, -4 },
{ 59153, 10, -4 },
{ 97844, 10, -4 },
{ 89686, 10, -4 },
{ 86473, 10, -4 },
{ 118861, 10, -4 },
{ 116591, 10, -4 },
{ 108122, 10, -4 },
{ 92546, 10, -4 },
{ 89568, 10, -4 },
{ 97815, 10, -4 },
{ 123557, 10, -4 },
{ 129214, 10, -4 },
{ 122514, 10, -4 },
{ 6234, 10, -3 },
{ 2994, 10, -3 },
{ 5424, 10, -3 },
{ 3804, 10, -3 },
{ 11344, 10, -4 },
{ 12977, 10, -4 },
{ 19856, 10, -4 },
{ 7669, 10, -4 },
{ 0, 10, 0 },
{ 4251, 10, -4 },
{ 64088, 10, -4 },
{ 57185, 10, -4 },
{ 74043, 10, -4 },
{ 78028, 10, -4 },
{ 49232, 10, -4 },
{ 66362, 10, -4 },
{ 46362, 10, -4 },
{ 85952, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wavy,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up
},
aid1 {
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
31,
32,
36,
46,
46,
47,
48,
49,
50,
54
},
aid2 {
29,
63,
18,
65,
1,
66,
2,
3,
38,
4,
71,
5,
6,
47,
48,
49,
50,
51,
51,
56
}
}
}
}
}
},
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 { 161, 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 18
},
{
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 6
},
{
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 15
},
{
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 '00000371F07F3E000000000000000000000000000001E30400003C60
C1820788160060010000001E00000800000F7CE1980632C883000600880225D258028200002502
00088801486CC80B263EC0B59986718867E421DBE9C7FFFEFF8F8000000000020000D000069400
34A001A1000D280000'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 "citric
acid;[(1R,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16
,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]
methyl 2-[(3S)-3-methyl-2,5-dioxo-pyrrolidin-1-yl]benzoate"
},
{
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 "2-hydroxypropane-1,2,3-tricarboxylic
acid;2-[(3S)-3-methyl-2,5-dioxo-1-pyrrolidinyl]benzoic acid
[(1R,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-t
etramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methy
l ester"
},
{
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 "[(1R,2R,3R,4S,5R,6S<
/I>,8R,9S,13S,16S,17R,18S)-11-ethyl-
8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl
2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate;2-hydroxypropane-1,
2,3-tricarboxylic acid"
},
{
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 "[(1R,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-8,9-di
hydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]no
nadecan-13-yl]methyl
2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate;2-hydroxypropane-1,2,3-tri
carboxylic acid"
},
{
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 "[(1R,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-4,6,16
,18-tetramethoxy-8,9-bis(oxidanyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,1
7]nonadecan-13-yl]methyl
2-[(3S)-3-methyl-2,5-bis(oxidanylidene)pyrrolidin-1-yl]benzoate;2-oxidanylpro
pane-1,2,3-tricarboxylic acid"
},
{
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 "citric
acid;2-[(3S)-2,5-diketo-3-methyl-pyrrolidino]benzoic acid
[(1R,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-t
etramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methy
l ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C37H50N2O10.C6H8O7/c1-7-38-17-34(18-49-32(42)20-1
0-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-
35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36;7-3(8)1-6(13,5(11)12)2-
4(9)10/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3;13H,1-2H2,(H,7,8)(
H,9,10)(H,11,12)/t19-,21+,22+,24-,25-,27+,28-,29+,30-,33?,34-,35+,36+,37+;/m0.
/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "INBLZNJHDLEWPS-NQHSXROYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "874.37354839"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C43H58N2O17"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "874.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)C
OC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C.C(C(=O)O)C(CC(=O)O)(C(=O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN1C[C@@]2(CC[C@@H]([C@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(
C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)C[
C@@H](C8=O)C.C(C(=O)O)C(CC(=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 "2021.05.07"
},
value fval { 276, 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 "874.37354839"
}
},
count {
heavy-atom 62,
atom-chiral 14,
atom-chiral-def 13,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}