PC-Compounds ::= {
{
id {
id cid 25030661
},
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
},
element {
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,
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,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
25,
25,
26,
26,
27,
27,
27,
28,
29,
29,
30,
30,
30,
31,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
37,
37,
39,
39,
39,
40,
41,
41,
41,
42,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
48,
48,
49,
49,
50,
50,
50,
51,
51,
52,
52,
53,
54,
54,
54,
55,
56,
56,
57,
57,
58,
58,
58,
59,
59,
59,
60,
60,
61,
62,
62,
62,
63,
63,
63,
64,
64,
64
},
aid2 {
24,
40,
22,
81,
32,
45,
32,
38,
50,
40,
43,
58,
43,
63,
124,
65,
125,
66,
126,
65,
66,
19,
26,
30,
21,
28,
34,
42,
53,
100,
48,
49,
54,
19,
21,
23,
25,
20,
67,
24,
27,
29,
22,
68,
24,
32,
26,
69,
70,
71,
28,
33,
72,
73,
35,
74,
75,
36,
31,
76,
31,
77,
78,
79,
37,
80,
82,
83,
84,
85,
86,
87,
38,
88,
38,
39,
41,
42,
43,
44,
46,
89,
90,
47,
91,
92,
93,
94,
95,
96,
48,
51,
97,
49,
52,
98,
99,
101,
102,
103,
104,
105,
55,
106,
53,
56,
57,
55,
107,
108,
59,
60,
109,
61,
110,
111,
112,
113,
62,
114,
115,
61,
116,
117,
118,
119,
120,
64,
65,
121,
66,
122,
123
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
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,
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
}
},
stereo {
tetrahedral {
center 18,
above 19,
top 21,
bottom 23,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 14,
top 20,
bottom 18,
below 67,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 19,
top 24,
bottom 27,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 15,
top 22,
bottom 18,
below 68,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 2,
top 21,
bottom 24,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 1,
top 22,
bottom 20,
below 71,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 37,
top 41,
bottom 42,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 46,
above 41,
top 48,
bottom 51,
below 97,
parity any,
type tetrahedral
},
tetrahedral {
center 63,
above 9,
top 64,
bottom 65,
below 121,
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
},
conformers {
{
x {
{ 127499, 10, -4 },
{ 140174, 10, -4 },
{ 147606, 10, -4 },
{ 145527, 10, -4 },
{ 141199, 10, -4 },
{ 140371, 10, -4 },
{ 123181, 10, -4 },
{ 11042, 10, -3 },
{ 3135, 10, -3 },
{ 48671, 10, -4 },
{ 5369, 10, -4 },
{ 4001, 10, -3 },
{ 1403, 10, -3 },
{ 103235, 10, -4 },
{ 13403, 10, -3 },
{ 105307, 10, -4 },
{ 124325, 10, -4 },
{ 118632, 10, -4 },
{ 112378, 10, -4 },
{ 115266, 10, -4 },
{ 127775, 10, -4 },
{ 130664, 10, -4 },
{ 114781, 10, -4 },
{ 124409, 10, -4 },
{ 121998, 10, -4 },
{ 100347, 10, -4 },
{ 118356, 10, -4 },
{ 131141, 10, -4 },
{ 109012, 10, -4 },
{ 9698, 10, -3 },
{ 99869, 10, -4 },
{ 138095, 10, -4 },
{ 11911, 10, -3 },
{ 14354, 10, -3 },
{ 111665, 10, -4 },
{ 137396, 10, -4 },
{ 125364, 10, -4 },
{ 134507, 10, -4 },
{ 122274, 10, -4 },
{ 13059, 10, -3 },
{ 131785, 10, -4 },
{ 113364, 10, -4 },
{ 117734, 10, -4 },
{ 123898, 10, -4 },
{ 155037, 10, -4 },
{ 136325, 10, -4 },
{ 110274, 10, -4 },
{ 133235, 10, -4 },
{ 114814, 10, -4 },
{ 15098, 10, -3 },
{ 143617, 10, -4 },
{ 100333, 10, -4 },
{ 9727, 10, -3 },
{ 132247, 10, -4 },
{ 141633, 10, -4 },
{ 93517, 10, -4 },
{ 87178, 10, -4 },
{ 134665, 10, -4 },
{ 149237, 10, -4 },
{ 83374, 10, -4 },
{ 80183, 10, -4 },
{ 147415, 10, -4 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 4001, 10, -3 },
{ 1403, 10, -3 },
{ 109751, 10, -4 },
{ 13609, 10, -3 },
{ 120544, 10, -4 },
{ 11237, 10, -3 },
{ 130474, 10, -4 },
{ 98015, 10, -4 },
{ 94522, 10, -4 },
{ 122174, 10, -4 },
{ 123831, 10, -4 },
{ 110928, 10, -4 },
{ 93163, 10, -4 },
{ 91506, 10, -4 },
{ 9572, 10, -3 },
{ 113045, 10, -4 },
{ 144323, 10, -4 },
{ 145456, 10, -4 },
{ 149437, 10, -4 },
{ 141624, 10, -4 },
{ 107058, 10, -4 },
{ 107517, 10, -4 },
{ 116273, 10, -4 },
{ 14346, 10, -3 },
{ 132109, 10, -4 },
{ 137849, 10, -4 },
{ 119291, 10, -4 },
{ 11975, 10, -3 },
{ 128506, 10, -4 },
{ 150889, 10, -4 },
{ 159645, 10, -4 },
{ 159186, 10, -4 },
{ 141285, 10, -4 },
{ 139426, 10, -4 },
{ 134524, 10, -4 },
{ 101314, 10, -4 },
{ 114489, 10, -4 },
{ 108749, 10, -4 },
{ 149691, 10, -4 },
{ 157045, 10, -4 },
{ 152269, 10, -4 },
{ 149525, 10, -4 },
{ 135444, 10, -4 },
{ 127615, 10, -4 },
{ 95496, 10, -4 },
{ 85335, 10, -4 },
{ 134989, 10, -4 },
{ 140856, 10, -4 },
{ 13434, 10, -3 },
{ 152384, 10, -4 },
{ 155045, 10, -4 },
{ 7924, 10, -3 },
{ 74125, 10, -4 },
{ 153511, 10, -4 },
{ 146285, 10, -4 },
{ 141319, 10, -4 },
{ 3672, 10, -3 },
{ 26675, 10, -4 },
{ 18705, 10, -4 },
{ 25981, 10, -4 },
{ 5404, 10, -3 },
{ 0, 10, 0 }
},
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 },
{ 59614, 10, -4 },
{ 69614, 10, -4 },
{ 74614, 10, -4 },
{ 84614, 10, -4 },
{ 59614, 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 },
{ 69614, 10, -4 },
{ 74614, 10, -4 },
{ 74614, 10, -4 },
{ 69614, 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 },
{ 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 },
{ 66514, 10, -4 },
{ 79364, 10, -4 },
{ 79364, 10, -4 },
{ 56514, 10, -4 },
{ 72714, 10, -4 },
{ 71514, 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,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy
},
aid1 {
16,
16,
18,
19,
20,
21,
22,
24,
25,
25,
28,
33,
36,
37,
39,
42,
46,
47,
52,
52,
53,
56,
57,
60,
63
},
aid2 {
42,
53,
23,
67,
27,
68,
2,
1,
28,
33,
36,
37,
38,
38,
43,
47,
41,
52,
53,
56,
57,
60,
61,
61,
9
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 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 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 13
},
{
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 '00000371F07FBC00000000000000000000000000000162C580003060
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-hydroxybutanedioic acid;methyl
(1R,9R,10S,11R,12R,19R)-11-acetoxy-12-ethyl-4-[(12S)-16-ethyl-12-methoxycarbo
nyl-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[10.6.1.01,9.02,7.016,19
]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 "2021.05.07"
},
value sval "(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(12S)-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
.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylic acid methyl
ester;2-hydroxybutanedioic 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 "2-hydroxybutanedioic acid;methyl
(1R,9R,10S,11R,12R,19R)-11-acetylox
y-12-ethyl-4-[(12S)-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12
.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-1
0-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"
},
{
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-hydroxybutanedioic acid;methyl
(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(12S)-16-ethyl-12-methoxycar
bonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-1
2-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"
},
{
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 "methyl
(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(12S)-16-ethyl-12-methoxycar
bonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-1
2-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;2-oxidanylbutanedioic 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,10S,11R,12R,19R)-11-acetoxy-4-[(12S)-12-carbomethox
y-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pent
aen-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;malic 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/C45H54N4O8.C4H6O5/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)4
7(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;5-2(4(8)9)1-3(6)7/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3;2,5H
,1H2,(H,6,7)(H,8,9)/t28?,37-,38+,39+,42+,43+,44-,45-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FCJBFFUGCSPPHF-BCZHLGEMSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "912.41568798"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C49H60N4O13"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "913.0"
},
{
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"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=CC2C[C@@](C3=C(CN(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.C(C(C(=O)O)O)C(=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 { 229, 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 "912.41568798"
}
},
count {
heavy-atom 66,
atom-chiral 9,
atom-chiral-def 7,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}