PC-Compounds ::= {
{
id {
id cid 73234873
},
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
},
element {
o,
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,
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,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
26,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
31,
31,
32,
33,
33,
34,
34,
35,
35,
35,
36,
37,
37,
38,
38,
38,
39,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
45,
45,
47,
47,
47,
48,
49,
49,
49,
50,
52,
52,
52,
53,
53,
53,
54,
54,
54,
55,
55,
56,
56,
57,
57,
58,
58,
58,
59,
59,
60,
60,
61,
62,
62,
62,
63,
64,
64,
65,
65,
66,
66,
66,
67,
67,
67,
68,
68,
69,
70,
70,
70,
71,
71,
71,
72,
72,
73,
73,
73,
74,
74
},
aid2 {
32,
48,
30,
93,
40,
53,
40,
46,
58,
48,
51,
66,
51,
71,
137,
72,
138,
73,
139,
74,
140,
75,
141,
76,
142,
77,
143,
78,
144,
75,
76,
77,
78,
145,
146,
27,
34,
38,
29,
36,
42,
50,
61,
112,
56,
57,
62,
27,
29,
31,
33,
28,
79,
32,
35,
37,
30,
80,
32,
40,
34,
81,
82,
83,
36,
41,
84,
85,
43,
86,
87,
44,
39,
88,
39,
89,
90,
91,
45,
92,
94,
95,
96,
97,
98,
99,
46,
100,
46,
47,
49,
50,
51,
52,
54,
101,
102,
55,
103,
104,
105,
106,
107,
108,
56,
59,
109,
57,
60,
110,
111,
113,
114,
115,
116,
117,
63,
118,
61,
64,
65,
63,
119,
120,
67,
68,
121,
69,
122,
123,
124,
125,
70,
126,
127,
69,
128,
129,
130,
131,
132,
72,
75,
133,
76,
134,
74,
77,
135,
78,
136
},
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,
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 26,
above 27,
top 29,
bottom 31,
below 33,
parity any,
type tetrahedral
},
tetrahedral {
center 27,
above 22,
top 26,
bottom 28,
below 79,
parity any,
type tetrahedral
},
tetrahedral {
center 28,
above 27,
top 32,
bottom 35,
below 37,
parity any,
type tetrahedral
},
tetrahedral {
center 29,
above 23,
top 26,
bottom 30,
below 80,
parity any,
type tetrahedral
},
tetrahedral {
center 30,
above 2,
top 29,
bottom 32,
below 40,
parity any,
type tetrahedral
},
tetrahedral {
center 32,
above 1,
top 28,
bottom 30,
below 83,
parity any,
type tetrahedral
},
tetrahedral {
center 47,
above 45,
top 49,
bottom 50,
below 51,
parity any,
type tetrahedral
},
tetrahedral {
center 54,
above 49,
top 56,
bottom 59,
below 109,
parity any,
type tetrahedral
},
tetrahedral {
center 71,
above 9,
top 72,
bottom 75,
below 133,
parity any,
type tetrahedral
},
tetrahedral {
center 72,
above 10,
top 71,
bottom 76,
below 134,
parity any,
type tetrahedral
},
tetrahedral {
center 73,
above 11,
top 74,
bottom 77,
below 135,
parity any,
type tetrahedral
},
tetrahedral {
center 74,
above 12,
top 73,
bottom 78,
below 136,
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,
144,
145,
146
},
conformers {
{
x {
{ 127489, 10, -4 },
{ 140164, 10, -4 },
{ 147595, 10, -4 },
{ 145517, 10, -4 },
{ 141188, 10, -4 },
{ 140361, 10, -4 },
{ 12317, 10, -3 },
{ 11041, 10, -3 },
{ 2269, 10, -3 },
{ 3135, 10, -3 },
{ 121205, 10, -4 },
{ 112544, 10, -4 },
{ 5369, 10, -4 },
{ 48671, 10, -4 },
{ 138525, 10, -4 },
{ 95224, 10, -4 },
{ 1403, 10, -3 },
{ 4001, 10, -3 },
{ 129865, 10, -4 },
{ 103884, 10, -4 },
{ 185078, 10, -4 },
{ 103225, 10, -4 },
{ 134019, 10, -4 },
{ 105297, 10, -4 },
{ 124314, 10, -4 },
{ 118622, 10, -4 },
{ 112368, 10, -4 },
{ 115256, 10, -4 },
{ 127765, 10, -4 },
{ 130653, 10, -4 },
{ 114771, 10, -4 },
{ 124399, 10, -4 },
{ 121988, 10, -4 },
{ 100336, 10, -4 },
{ 118346, 10, -4 },
{ 131131, 10, -4 },
{ 109002, 10, -4 },
{ 9697, 10, -3 },
{ 99859, 10, -4 },
{ 138085, 10, -4 },
{ 1191, 10, -2 },
{ 14353, 10, -3 },
{ 111655, 10, -4 },
{ 137385, 10, -4 },
{ 125354, 10, -4 },
{ 134497, 10, -4 },
{ 122264, 10, -4 },
{ 130579, 10, -4 },
{ 131775, 10, -4 },
{ 113354, 10, -4 },
{ 117724, 10, -4 },
{ 123888, 10, -4 },
{ 155027, 10, -4 },
{ 136315, 10, -4 },
{ 110264, 10, -4 },
{ 133224, 10, -4 },
{ 114804, 10, -4 },
{ 15097, 10, -3 },
{ 143607, 10, -4 },
{ 100323, 10, -4 },
{ 97259, 10, -4 },
{ 132237, 10, -4 },
{ 141623, 10, -4 },
{ 93507, 10, -4 },
{ 87167, 10, -4 },
{ 134655, 10, -4 },
{ 149227, 10, -4 },
{ 83364, 10, -4 },
{ 80173, 10, -4 },
{ 147405, 10, -4 },
{ 2269, 10, -3 },
{ 3135, 10, -3 },
{ 121205, 10, -4 },
{ 112544, 10, -4 },
{ 1403, 10, -3 },
{ 4001, 10, -3 },
{ 129865, 10, -4 },
{ 103884, 10, -4 },
{ 108219, 10, -4 },
{ 13383, 10, -3 },
{ 120534, 10, -4 },
{ 112359, 10, -4 },
{ 130464, 10, -4 },
{ 98004, 10, -4 },
{ 94512, 10, -4 },
{ 122163, 10, -4 },
{ 123821, 10, -4 },
{ 110917, 10, -4 },
{ 93153, 10, -4 },
{ 91496, 10, -4 },
{ 9571, 10, -3 },
{ 113035, 10, -4 },
{ 144313, 10, -4 },
{ 145446, 10, -4 },
{ 149427, 10, -4 },
{ 141614, 10, -4 },
{ 107047, 10, -4 },
{ 107506, 10, -4 },
{ 116262, 10, -4 },
{ 14345, 10, -3 },
{ 132099, 10, -4 },
{ 137839, 10, -4 },
{ 119281, 10, -4 },
{ 119739, 10, -4 },
{ 128496, 10, -4 },
{ 150878, 10, -4 },
{ 159634, 10, -4 },
{ 159175, 10, -4 },
{ 141275, 10, -4 },
{ 139416, 10, -4 },
{ 134513, 10, -4 },
{ 101304, 10, -4 },
{ 114479, 10, -4 },
{ 108739, 10, -4 },
{ 149681, 10, -4 },
{ 157034, 10, -4 },
{ 152259, 10, -4 },
{ 149515, 10, -4 },
{ 135434, 10, -4 },
{ 127604, 10, -4 },
{ 95486, 10, -4 },
{ 85325, 10, -4 },
{ 134979, 10, -4 },
{ 140846, 10, -4 },
{ 13433, 10, -3 },
{ 152374, 10, -4 },
{ 155034, 10, -4 },
{ 7923, 10, -3 },
{ 74115, 10, -4 },
{ 153501, 10, -4 },
{ 146275, 10, -4 },
{ 141308, 10, -4 },
{ 28059, 10, -4 },
{ 3672, 10, -3 },
{ 126574, 10, -4 },
{ 107175, 10, -4 },
{ 1732, 10, -3 },
{ 3672, 10, -3 },
{ 126574, 10, -4 },
{ 107175, 10, -4 },
{ 0, 10, 0 },
{ 5404, 10, -3 },
{ 143895, 10, -4 },
{ 89855, 10, -4 },
{ 190448, 10, -4 },
{ 179709, 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 },
{ 83702, 10, -4 },
{ 108702, 10, -4 },
{ 189304, 10, -4 },
{ 164304, 10, -4 },
{ 93702, 10, -4 },
{ 98702, 10, -4 },
{ 179304, 10, -4 },
{ 174304, 10, -4 },
{ 108702, 10, -4 },
{ 83702, 10, -4 },
{ 164304, 10, -4 },
{ 189304, 10, -4 },
{ 93692, 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 },
{ 93702, 10, -4 },
{ 98702, 10, -4 },
{ 179304, 10, -4 },
{ 174304, 10, -4 },
{ 98702, 10, -4 },
{ 93702, 10, -4 },
{ 174304, 10, -4 },
{ 179304, 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 },
{ 90602, 10, -4 },
{ 101802, 10, -4 },
{ 182404, 10, -4 },
{ 171204, 10, -4 },
{ 80602, 10, -4 },
{ 111802, 10, -4 },
{ 192404, 10, -4 },
{ 161204, 10, -4 },
{ 96802, 10, -4 },
{ 95602, 10, -4 },
{ 176204, 10, -4 },
{ 177404, 10, -4 },
{ 96792, 10, -4 },
{ 96792, 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 {
24,
24,
26,
27,
28,
29,
30,
32,
33,
33,
36,
41,
44,
45,
47,
50,
54,
55,
60,
60,
61,
64,
65,
68,
71,
72,
73,
74
},
aid2 {
50,
61,
31,
22,
35,
23,
2,
1,
36,
41,
44,
45,
46,
46,
51,
55,
49,
60,
61,
64,
65,
68,
69,
69,
9,
10,
11,
12
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 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 "2021.05.07"
},
value ival 24
},
{
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 11
},
{
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 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 "2021.05.07"
},
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 "2021.05.07"
},
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;hydrate"
},
{
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 "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;hydrate"
},
{
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 "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;hydrate"
},
{
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 "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;hydrate"
},
{
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 "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;hydrate"
},
{
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 "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;hydrate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C45H54N4O8.2C4H6O6.H2O/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)5
4-5)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)56-7;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
,1-7H3;2*1-2,5-6H,(H,7,8)(H,9,10);1H2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZLIPKSVXTCRHIB-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1096.43760519"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C53H68N4O21"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1097.1"
},
{
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(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.O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
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.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 { 365, 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 "1096.43760519"
}
},
count {
heavy-atom 78,
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 4,
tautomers -1
}
}
}