PC-Compounds ::= {
{
id {
id cid 5388983
},
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
},
element {
s,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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,
1,
2,
2,
3,
3,
4,
4,
5,
6,
6,
7,
8,
8,
9,
10,
10,
11,
12,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
26,
26,
27,
27,
28,
28,
28,
29,
30,
30,
31,
31,
31,
32,
34,
34,
35,
35,
35,
36,
36,
37,
37,
37,
38,
38,
40,
40,
40,
41,
42,
42,
42,
43,
44,
44,
44,
46,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
50,
50,
51,
51,
52,
52,
53,
53,
53,
54,
54,
55,
55,
55,
56,
56,
57,
58,
58,
58,
59,
59,
60,
60,
61,
61,
61,
62,
62,
62,
63,
63,
64
},
aid2 {
11,
12,
13,
14,
25,
41,
23,
79,
33,
47,
33,
39,
55,
41,
45,
61,
45,
51,
112,
123,
124,
20,
27,
31,
22,
29,
35,
43,
57,
100,
49,
52,
54,
20,
22,
24,
26,
21,
65,
25,
28,
30,
23,
66,
25,
33,
27,
67,
68,
69,
29,
34,
70,
71,
37,
72,
73,
36,
32,
74,
32,
75,
76,
77,
38,
78,
80,
81,
82,
39,
83,
84,
85,
86,
39,
40,
42,
43,
45,
46,
44,
87,
88,
50,
48,
49,
89,
90,
91,
92,
93,
94,
95,
51,
96,
97,
98,
99,
53,
56,
52,
58,
101,
102,
54,
103,
104,
105,
106,
107,
108,
109,
57,
59,
60,
62,
110,
111,
63,
113,
64,
114,
115,
116,
117,
118,
119,
120,
64,
121,
122
},
order {
single,
single,
double,
double,
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,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 19,
above 20,
top 22,
bottom 24,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 15,
top 21,
bottom 19,
below 65,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 20,
top 25,
bottom 28,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 16,
top 23,
bottom 19,
below 66,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 3,
top 22,
bottom 25,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 2,
top 23,
bottom 21,
below 69,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 38,
top 42,
bottom 43,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 42,
top 49,
bottom 48,
below 89,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 10,
top 48,
bottom 52,
below 58,
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
},
conformers {
{
x {
{ 127055, 10, -4 },
{ 5384, 10, -3 },
{ 66514, 10, -4 },
{ 73946, 10, -4 },
{ 71867, 10, -4 },
{ 67539, 10, -4 },
{ 66711, 10, -4 },
{ 51025, 10, -4 },
{ 38176, 10, -4 },
{ 77667, 10, -4 },
{ 135716, 10, -4 },
{ 118395, 10, -4 },
{ 122055, 10, -4 },
{ 132055, 10, -4 },
{ 29575, 10, -4 },
{ 6037, 10, -3 },
{ 32419, 10, -4 },
{ 54601, 10, -4 },
{ 44972, 10, -4 },
{ 38718, 10, -4 },
{ 41607, 10, -4 },
{ 54116, 10, -4 },
{ 57004, 10, -4 },
{ 41122, 10, -4 },
{ 50749, 10, -4 },
{ 48339, 10, -4 },
{ 26687, 10, -4 },
{ 44697, 10, -4 },
{ 57482, 10, -4 },
{ 35352, 10, -4 },
{ 23321, 10, -4 },
{ 26209, 10, -4 },
{ 64435, 10, -4 },
{ 4545, 10, -3 },
{ 6988, 10, -3 },
{ 63736, 10, -4 },
{ 38005, 10, -4 },
{ 51705, 10, -4 },
{ 60848, 10, -4 },
{ 48614, 10, -4 },
{ 5693, 10, -3 },
{ 58125, 10, -4 },
{ 39343, 10, -4 },
{ 63424, 10, -4 },
{ 44868, 10, -4 },
{ 50239, 10, -4 },
{ 81377, 10, -4 },
{ 72177, 10, -4 },
{ 62032, 10, -4 },
{ 34648, 10, -4 },
{ 72368, 10, -4 },
{ 63817, 10, -4 },
{ 36727, 10, -4 },
{ 44607, 10, -4 },
{ 7732, 10, -3 },
{ 24863, 10, -4 },
{ 23488, 10, -4 },
{ 82362, 10, -4 },
{ 16797, 10, -4 },
{ 13951, 10, -4 },
{ 62413, 10, -4 },
{ 87661, 10, -4 },
{ 717, 10, -3 },
{ 5738, 10, -4 },
{ 36091, 10, -4 },
{ 6243, 10, -3 },
{ 46884, 10, -4 },
{ 3871, 10, -3 },
{ 56814, 10, -4 },
{ 24355, 10, -4 },
{ 20862, 10, -4 },
{ 48514, 10, -4 },
{ 50171, 10, -4 },
{ 37268, 10, -4 },
{ 19504, 10, -4 },
{ 17846, 10, -4 },
{ 22061, 10, -4 },
{ 39386, 10, -4 },
{ 70663, 10, -4 },
{ 71796, 10, -4 },
{ 75777, 10, -4 },
{ 67964, 10, -4 },
{ 698, 10, -2 },
{ 33398, 10, -4 },
{ 33857, 10, -4 },
{ 42613, 10, -4 },
{ 58269, 10, -4 },
{ 64104, 10, -4 },
{ 71738, 10, -4 },
{ 45631, 10, -4 },
{ 4609, 10, -3 },
{ 54846, 10, -4 },
{ 77229, 10, -4 },
{ 85985, 10, -4 },
{ 85526, 10, -4 },
{ 74314, 10, -4 },
{ 78291, 10, -4 },
{ 68162, 10, -4 },
{ 64685, 10, -4 },
{ 29309, 10, -4 },
{ 68088, 10, -4 },
{ 60187, 10, -4 },
{ 34472, 10, -4 },
{ 30548, 10, -4 },
{ 46592, 10, -4 },
{ 39549, 10, -4 },
{ 76031, 10, -4 },
{ 83385, 10, -4 },
{ 78609, 10, -4 },
{ 81073, 10, -4 },
{ 88111, 10, -4 },
{ 74757, 10, -4 },
{ 17725, 10, -4 },
{ 13165, 10, -4 },
{ 63276, 10, -4 },
{ 68553, 10, -4 },
{ 6155, 10, -3 },
{ 92919, 10, -4 },
{ 90947, 10, -4 },
{ 82403, 10, -4 },
{ 2296, 10, -4 },
{ 0, 10, 0 },
{ 141085, 10, -4 },
{ 113026, 10, -4 }
},
y {
{ 65473, 10, -4 },
{ 2155, 10, -3 },
{ 41096, 10, -4 },
{ 34405, 10, -4 },
{ 24624, 10, -4 },
{ 85999, 10, -4 },
{ 996, 10, -3 },
{ 7287, 10, -3 },
{ 73319, 10, -4 },
{ 125471, 10, -4 },
{ 70473, 10, -4 },
{ 60473, 10, -4 },
{ 74133, 10, -4 },
{ 56812, 10, -4 },
{ 43836, 10, -4 },
{ 53842, 10, -4 },
{ 86635, 10, -4 },
{ 118187, 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 },
{ 69678, 10, -4 },
{ 16062, 10, -4 },
{ 80511, 10, -4 },
{ 78568, 10, -4 },
{ 90022, 10, -4 },
{ 12039, 10, -4 },
{ 93112, 10, -4 },
{ 93768, 10, -4 },
{ 101593, 10, -4 },
{ 8075, 10, -3 },
{ 4608, 10, -4 },
{ 27714, 10, -4 },
{ 106805, 10, -4 },
{ 111495, 10, -4 },
{ 102597, 10, -4 },
{ 116991, 10, -4 },
{ 122528, 10, -4 },
{ 112379, 10, -4 },
{ 118536, 10, -4 },
{ 8392, 10, -3 },
{ 100846, 10, -4 },
{ 91001, 10, -4 },
{ 116642, 10, -4 },
{ 107339, 10, -4 },
{ 86966, 10, -4 },
{ 7447, 10, -3 },
{ 125122, 10, -4 },
{ 103526, 10, -4 },
{ 93271, 10, -4 },
{ 49977, 10, -4 },
{ 45129, 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 },
{ 68389, 10, -4 },
{ 2021, 10, -3 },
{ 11454, 10, -4 },
{ 11913, 10, -4 },
{ 86914, 10, -4 },
{ 91472, 10, -4 },
{ 99825, 10, -4 },
{ 8756, 10, -4 },
{ 0, 10, 0 },
{ 459, 10, -4 },
{ 23106, 10, -4 },
{ 23565, 10, -4 },
{ 32322, 10, -4 },
{ 100985, 10, -4 },
{ 107833, 10, -4 },
{ 110561, 10, -4 },
{ 117099, 10, -4 },
{ 81271, 10, -4 },
{ 127022, 10, -4 },
{ 127554, 10, -4 },
{ 118154, 10, -4 },
{ 111875, 10, -4 },
{ 124409, 10, -4 },
{ 122121, 10, -4 },
{ 77856, 10, -4 },
{ 82631, 10, -4 },
{ 89985, 10, -4 },
{ 110577, 10, -4 },
{ 114319, 10, -4 },
{ 130946, 10, -4 },
{ 113469, 10, -4 },
{ 80816, 10, -4 },
{ 68331, 10, -4 },
{ 75333, 10, -4 },
{ 8061, 10, -3 },
{ 121837, 10, -4 },
{ 13038, 10, -3 },
{ 128408, 10, -4 },
{ 107357, 10, -4 },
{ 90921, 10, -4 },
{ 67373, 10, -4 },
{ 63573, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
wedge-down,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
17,
17,
19,
20,
21,
22,
23,
25,
26,
26,
29,
34,
36,
38,
40,
43,
44,
50,
51,
56,
56,
57,
59,
60,
63
},
aid2 {
43,
57,
24,
65,
28,
66,
3,
2,
29,
34,
36,
38,
39,
39,
45,
50,
89,
56,
10,
57,
59,
60,
63,
64,
64
}
}
}
}
}
},
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 { 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 "2021.10.14"
},
value ival 16
},
{
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 5
},
{
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 10
},
{
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 '00000371F07FBC00400000000000000000000000000162C580003C60
C102000000005881F400001E00100800000F7CE19E0632CEF3C99680A80324F24C328288202122
200899217E6C980F26FEC4F59B86702867F019DBE807FAD9F39FA8000202000A00005080060408
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 "methyl
(1R,9R,10S,11R,12R,19R)-11-acetoxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydr
oxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),
5,7,9-tetraen-13-yl]-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-carboxylate;sulfuric acid"
},
{
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 "(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,
17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.
05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-d
iazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxyli
c acid methyl ester;sulfuric 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 "methyl
(1R,9R,10S,11R,12R,19R)-11-acetylox
y-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methox
ycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonade
ca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyc
lo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-
tetraene-10-carboxylate;sulfuric acid"
},
{
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 "methyl
(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hy
droxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12
),5,7,9-tetraen-13-yl]-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-carboxylate;sulfuric acid"
},
{
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 "methyl
(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-13-me
thoxycarbonyl-17-oxidanyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(1
2),5,7,9-tetraen-13-yl]-5-methoxy-8-methyl-10-oxidanyl-8,16-diazapentacyclo[10
.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate;sulfuric acid"
},
{
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 "(1R,9R,10S,11R,12R,19R)-11-acetoxy-4-[(13S,15R,17S)-13-car
bomethoxy-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca
-4(12),5,7,9-tetraen-13-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazap
entacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylic
acid methyl ester;sulfuric 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/C46H58N4O9.H2O4S/c1-8-42(54)23-28-24-45(40(52)57-
6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)5
6-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(
53)58-7;1-5(2,3)4/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H
3;(H2,1,2,3,4)/t28-,37-,38+,39+,42-,43+,44+,45-,46-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "KDQAABAKXDWYSZ-PNYVAJAMSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "908.38775915"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C46H60N4O13S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "909.1"
},
{
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(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C7
8CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.OS(=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 "CC[C@@]1(C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(
C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O
)C)CC)OC)C(=O)OC)O.OS(=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 { 237, 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 "908.38775915"
}
},
count {
heavy-atom 64,
atom-chiral 9,
atom-chiral-def 9,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}