PC-Compounds ::= {
{
id {
id cid 8935
},
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,
7,
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,
25,
25,
25,
26,
26,
27,
27,
28,
28,
28,
29,
30,
30,
31,
31,
31,
32,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
39,
39,
41,
41,
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,
54,
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,
23,
79,
33,
46,
34,
47,
33,
34,
40,
54,
45,
61,
45,
51,
112,
123,
124,
20,
27,
31,
22,
29,
36,
43,
57,
100,
49,
52,
55,
20,
22,
25,
26,
21,
65,
24,
28,
30,
23,
66,
24,
33,
34,
67,
27,
68,
69,
29,
35,
70,
71,
37,
72,
73,
38,
32,
74,
32,
75,
76,
77,
39,
78,
80,
81,
82,
83,
84,
85,
40,
86,
40,
41,
42,
43,
45,
44,
87,
88,
50,
48,
49,
89,
90,
91,
92,
93,
94,
95,
51,
96,
97,
98,
99,
53,
56,
52,
58,
101,
102,
55,
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,
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,
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,
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 25,
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 24,
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 2,
top 22,
bottom 24,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 21,
top 34,
bottom 23,
below 67,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 39,
top 42,
bottom 43,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 42,
top 48,
bottom 49,
below 89,
parity any,
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 {
{ 126667, 10, -4 },
{ 66514, 10, -4 },
{ 73946, 10, -4 },
{ 47148, 10, -4 },
{ 69131, 10, -4 },
{ 59996, 10, -4 },
{ 67539, 10, -4 },
{ 51025, 10, -4 },
{ 38176, 10, -4 },
{ 77667, 10, -4 },
{ 135328, 10, -4 },
{ 118007, 10, -4 },
{ 121667, 10, -4 },
{ 131667, 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 },
{ 50749, 10, -4 },
{ 41122, 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 },
{ 5384, 10, -3 },
{ 4545, 10, -3 },
{ 6988, 10, -3 },
{ 38005, 10, -4 },
{ 63736, 10, -4 },
{ 51705, 10, -4 },
{ 60848, 10, -4 },
{ 48614, 10, -4 },
{ 58125, 10, -4 },
{ 39343, 10, -4 },
{ 63424, 10, -4 },
{ 44868, 10, -4 },
{ 81377, 10, -4 },
{ 50239, 10, -4 },
{ 72177, 10, -4 },
{ 62032, 10, -4 },
{ 34648, 10, -4 },
{ 72368, 10, -4 },
{ 63817, 10, -4 },
{ 36727, 10, -4 },
{ 7732, 10, -3 },
{ 44607, 10, -4 },
{ 24863, 10, -4 },
{ 23488, 10, -4 },
{ 82362, 10, -4 },
{ 16797, 10, -4 },
{ 13951, 10, -4 },
{ 62413, 10, -4 },
{ 87057, 10, -4 },
{ 717, 10, -3 },
{ 5738, 10, -4 },
{ 36091, 10, -4 },
{ 6243, 10, -3 },
{ 56814, 10, -4 },
{ 46884, 10, -4 },
{ 3871, 10, -3 },
{ 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 },
{ 33398, 10, -4 },
{ 33857, 10, -4 },
{ 42613, 10, -4 },
{ 698, 10, -2 },
{ 58269, 10, -4 },
{ 64104, 10, -4 },
{ 67761, 10, -4 },
{ 77229, 10, -4 },
{ 85985, 10, -4 },
{ 85526, 10, -4 },
{ 44342, 10, -4 },
{ 52154, 10, -4 },
{ 56135, 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 },
{ 76031, 10, -4 },
{ 83385, 10, -4 },
{ 78609, 10, -4 },
{ 46592, 10, -4 },
{ 39549, 10, -4 },
{ 88259, 10, -4 },
{ 81499, 10, -4 },
{ 74757, 10, -4 },
{ 17725, 10, -4 },
{ 13165, 10, -4 },
{ 63276, 10, -4 },
{ 68553, 10, -4 },
{ 6155, 10, -3 },
{ 81582, 10, -4 },
{ 89968, 10, -4 },
{ 92531, 10, -4 },
{ 2296, 10, -4 },
{ 0, 10, 0 },
{ 140697, 10, -4 },
{ 112638, 10, -4 }
},
y {
{ 66117, 10, -4 },
{ 42386, 10, -4 },
{ 35694, 10, -4 },
{ 15407, 10, -4 },
{ 23775, 10, -4 },
{ 14958, 10, -4 },
{ 87288, 10, -4 },
{ 74159, 10, -4 },
{ 74608, 10, -4 },
{ 12676, 10, -3 },
{ 71117, 10, -4 },
{ 61117, 10, -4 },
{ 74778, 10, -4 },
{ 57457, 10, -4 },
{ 45126, 10, -4 },
{ 55131, 10, -4 },
{ 87924, 10, -4 },
{ 119476, 10, -4 },
{ 50128, 10, -4 },
{ 43182, 10, -4 },
{ 34292, 10, -4 },
{ 48185, 10, -4 },
{ 39295, 10, -4 },
{ 32349, 10, -4 },
{ 60485, 10, -4 },
{ 65964, 10, -4 },
{ 54015, 10, -4 },
{ 24782, 10, -4 },
{ 64021, 10, -4 },
{ 27346, 10, -4 },
{ 38179, 10, -4 },
{ 2929, 10, -3 },
{ 32604, 10, -4 },
{ 22839, 10, -4 },
{ 74854, 10, -4 },
{ 58222, 10, -4 },
{ 1735, 10, -3 },
{ 70967, 10, -4 },
{ 818, 10, -2 },
{ 79857, 10, -4 },
{ 91311, 10, -4 },
{ 94401, 10, -4 },
{ 95057, 10, -4 },
{ 102882, 10, -4 },
{ 82039, 10, -4 },
{ 29003, 10, -4 },
{ 5897, 10, -4 },
{ 108094, 10, -4 },
{ 112784, 10, -4 },
{ 103886, 10, -4 },
{ 11828, 10, -3 },
{ 123817, 10, -4 },
{ 113668, 10, -4 },
{ 85209, 10, -4 },
{ 119825, 10, -4 },
{ 102135, 10, -4 },
{ 9229, 10, -3 },
{ 117931, 10, -4 },
{ 108628, 10, -4 },
{ 88255, 10, -4 },
{ 7576, 10, -3 },
{ 109101, 10, -4 },
{ 104815, 10, -4 },
{ 9456, 10, -3 },
{ 51266, 10, -4 },
{ 46418, 10, -4 },
{ 3106, 10, -3 },
{ 62772, 10, -4 },
{ 66196, 10, -4 },
{ 5976, 10, -3 },
{ 5189, 10, -3 },
{ 19896, 10, -4 },
{ 27693, 10, -4 },
{ 2145, 10, -3 },
{ 43065, 10, -4 },
{ 35269, 10, -4 },
{ 24682, 10, -4 },
{ 76143, 10, -4 },
{ 46993, 10, -4 },
{ 52325, 10, -4 },
{ 60138, 10, -4 },
{ 64118, 10, -4 },
{ 21499, 10, -4 },
{ 12743, 10, -4 },
{ 13202, 10, -4 },
{ 69678, 10, -4 },
{ 88203, 10, -4 },
{ 92762, 10, -4 },
{ 98451, 10, -4 },
{ 24396, 10, -4 },
{ 24854, 10, -4 },
{ 3361, 10, -3 },
{ 3981, 10, -4 },
{ 0, 10, 0 },
{ 7812, 10, -4 },
{ 102274, 10, -4 },
{ 109122, 10, -4 },
{ 11185, 10, -3 },
{ 118388, 10, -4 },
{ 8256, 10, -3 },
{ 128311, 10, -4 },
{ 128843, 10, -4 },
{ 119443, 10, -4 },
{ 113164, 10, -4 },
{ 79145, 10, -4 },
{ 8392, 10, -3 },
{ 91274, 10, -4 },
{ 125698, 10, -4 },
{ 12341, 10, -3 },
{ 119847, 10, -4 },
{ 12407, 10, -3 },
{ 132235, 10, -4 },
{ 114758, 10, -4 },
{ 82105, 10, -4 },
{ 6962, 10, -3 },
{ 76622, 10, -4 },
{ 81899, 10, -4 },
{ 106191, 10, -4 },
{ 103627, 10, -4 },
{ 112012, 10, -4 },
{ 108647, 10, -4 },
{ 9221, 10, -3 },
{ 68017, 10, -4 },
{ 64217, 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,
wavy,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
17,
17,
19,
20,
21,
22,
23,
24,
26,
26,
29,
35,
38,
39,
41,
43,
44,
50,
51,
56,
56,
57,
59,
60,
63
},
aid2 {
43,
57,
25,
65,
28,
66,
2,
34,
29,
35,
38,
39,
40,
40,
45,
50,
48,
56,
10,
57,
59,
60,
63,
64,
64
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2007.06.29"
},
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 16
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 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 "2021.05.07"
},
value binary '00000371F07FBC00400000000000000000000000000162C580003C60
C102000000005881F400001E00100800000F6CC19E0632CEF3C99680A80324F24C328288202122
200899217E6C980F26FEC4F59B84702867F019DBE807FFD9F39FA8000202000A0000D080068408
342000000000000000'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 "dimethyl
(1R,9R,10R,11R,12S,19S)-12-ethyl-4-[(13S,17S)-17-ethyl-17-hydroxy-13-methoxyc
arbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-1
3-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-10,11-dicarboxylate;sulfuric acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1R,9R,10R,11R,12S,19S)-12-ethyl-4-[(13S,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-diazapentacyclo[10
.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10,11-dicarboxylic acid
dimethyl ester;sulfuric acid"
},
{
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 "dimethyl
(1R,9R,10R,11R,12S,19S)-12-ethyl-4-
[(13S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetr
acyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-1
3-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-10,11-dicarboxy
late;sulfuric 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 "dimethyl
(1R,9R,10R,11R,12S,19S)-12-ethyl-4-[(13S,17S)-17-ethyl-17-hydroxy-13-methoxyc
arbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-1
3-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-10,11-dicarboxylate;sulfuric 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 "dimethyl
(1R,9R,10R,11R,12S,19S)-12-ethyl-4-[(13S,17S)-17-ethyl-13-methoxycarbonyl-17-
oxidanyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-
13-yl]-5-methoxy-8-methyl-10-oxidanyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.01
6,19]nonadeca-2,4,6,13-tetraene-10,11-dicarboxylate;sulfuric 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 "(1R,9R,10R,11R,12S,19S)-4-[(13S,17S)-13-carbomethoxy-17-et
hyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-te
traen-13-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-10,11-dicarboxylic acid dimethyl
ester;sulfuric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C46H58N4O9.H2O4S/c1-8-42(54)23-27-24-45(40(52)58-
6,36-29(15-19-49(25-27)26-42)28-13-10-11-14-32(28)47-36)31-21-30-33(22-34(31)5
6-4)48(3)39-44(30)17-20-50-18-12-16-43(9-2,38(44)50)35(37(51)57-5)46(39,55)41(
53)59-7;1-5(2,3)4/h10-14,16,21-22,27,35,38-39,47,54-55H,8-9,15,17-20,23-26H2,1
-7H3;(H2,1,2,3,4)/t27?,35-,38+,39-,42+,43+,44-,45+,46-;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PQRHLAKBRMUOGG-BAMZTYORSA-N"
},
{
urn {
label "Log P",
name "XLogP",
datatype double,
implementation "E_XLOGP",
version "3.328",
software "Cactvs",
source "xemistry.com",
release "2006.06.22"
},
value fval { 4711, 10, -3 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "908.38775915"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C46H60N4O13S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "909.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
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)C(=O)OC)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 "2021.05.07"
},
value sval "CC[C@@]1(CC2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6
C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)C(=O)OC)C
C)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 "2021.05.07"
},
value fval { 237, 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 "908.38775915"
}
},
count {
heavy-atom 64,
atom-chiral 9,
atom-chiral-def 8,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}