PC-Compounds ::= {
{
id {
id cid 25084143
},
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
},
element {
co,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
n,
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,
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,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 10,
value -1
},
{
aid 11,
value -1
},
{
aid 12,
value -1
},
{
aid 13,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
3,
4,
5,
6,
7,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
33,
33,
33,
34,
34,
35,
36,
36,
36,
37,
37,
37,
38,
38,
39,
39,
40,
40,
40,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
53,
54,
54,
54,
55,
55,
55,
57,
57,
57,
59,
59,
59,
60,
60,
60,
66,
66,
66,
67,
67,
68,
68,
68
},
aid2 {
10,
11,
12,
13,
56,
58,
61,
62,
63,
64,
65,
67,
143,
22,
24,
21,
27,
29,
34,
30,
31,
56,
124,
125,
58,
126,
127,
61,
128,
129,
62,
66,
130,
63,
131,
132,
64,
133,
134,
65,
135,
136,
22,
23,
36,
25,
69,
28,
40,
44,
26,
32,
70,
26,
43,
71,
42,
45,
28,
35,
46,
72,
33,
35,
73,
37,
41,
74,
32,
38,
48,
39,
47,
49,
39,
41,
52,
75,
76,
77,
38,
53,
54,
50,
78,
51,
79,
56,
80,
81,
82,
55,
83,
84,
58,
85,
86,
87,
88,
89,
90,
91,
92,
57,
93,
94,
61,
95,
96,
97,
98,
99,
100,
101,
102,
59,
103,
104,
60,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
62,
116,
117,
63,
118,
119,
64,
120,
121,
65,
122,
123,
67,
137,
138,
68,
139,
140,
141,
142
},
order {
complex,
complex,
complex,
complex,
double,
double,
double,
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,
single,
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,
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,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 21,
above 11,
top 22,
bottom 23,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 10,
top 21,
bottom 25,
below 69,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 21,
top 40,
bottom 28,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 10,
top 26,
bottom 32,
below 70,
parity any,
type tetrahedral
},
tetrahedral {
center 25,
above 22,
top 26,
bottom 43,
below 71,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 24,
top 25,
bottom 42,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 23,
top 27,
bottom 46,
below 72,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 12,
top 33,
bottom 35,
below 73,
parity any,
type tetrahedral
},
tetrahedral {
center 30,
above 13,
top 37,
bottom 41,
below 74,
parity any,
type tetrahedral
},
tetrahedral {
center 33,
above 29,
top 47,
bottom 39,
below 49,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 31,
top 50,
bottom 37,
below 78,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 33,
top 34,
bottom 51,
below 79,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 67,
above 9,
top 66,
bottom 68,
below 139,
parity clockwise,
type tetrahedral
},
planar {
left 27,
ltop 11,
lbottom 28,
right 35,
rtop 29,
rbottom 52,
parity same,
type planar
},
planar {
left 31,
ltop 13,
lbottom 38,
right 32,
rtop 24,
rbottom 48,
parity same,
type planar
},
planar {
left 34,
ltop 12,
lbottom 39,
right 41,
rtop 30,
rbottom 82,
parity same,
type planar
}
},
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
},
conformers {
{
x {
{ 87784, 10, -4 },
{ 110287, 10, -4 },
{ 135417, 10, -4 },
{ 49681, 10, -4 },
{ 146997, 10, -4 },
{ 63278, 10, -4 },
{ 109855, 10, -4 },
{ 35422, 10, -4 },
{ 171413, 10, -4 },
{ 102411, 10, -4 },
{ 88152, 10, -4 },
{ 73875, 10, -4 },
{ 87834, 10, -4 },
{ 10172, 10, -3 },
{ 142181, 10, -4 },
{ 34494, 10, -4 },
{ 146612, 10, -4 },
{ 76126, 10, -4 },
{ 95692, 10, -4 },
{ 24934, 10, -4 },
{ 95766, 10, -4 },
{ 108119, 10, -4 },
{ 92905, 10, -4 },
{ 107801, 10, -4 },
{ 117005, 10, -4 },
{ 117005, 10, -4 },
{ 80536, 10, -4 },
{ 83398, 10, -4 },
{ 68486, 10, -4 },
{ 80218, 10, -4 },
{ 95766, 10, -4 },
{ 104955, 10, -4 },
{ 59297, 10, -4 },
{ 68486, 10, -4 },
{ 71347, 10, -4 },
{ 104257, 10, -4 },
{ 8308, 10, -3 },
{ 92587, 10, -4 },
{ 59297, 10, -4 },
{ 92967, 10, -4 },
{ 7103, 10, -3 },
{ 127002, 10, -4 },
{ 12499, 10, -3 },
{ 102435, 10, -4 },
{ 119883, 10, -4 },
{ 76691, 10, -4 },
{ 493, 10, -2 },
{ 111674, 10, -4 },
{ 56418, 10, -4 },
{ 98343, 10, -4 },
{ 51339, 10, -4 },
{ 6464, 10, -3 },
{ 83019, 10, -4 },
{ 73551, 10, -4 },
{ 131809, 10, -4 },
{ 101658, 10, -4 },
{ 79762, 10, -4 },
{ 134196, 10, -4 },
{ 9414, 10, -3 },
{ 42116, 10, -4 },
{ 44492, 10, -4 },
{ 141806, 10, -4 },
{ 73055, 10, -4 },
{ 99896, 10, -4 },
{ 34157, 10, -4 },
{ 15661, 10, -3 },
{ 161416, 10, -4 },
{ 156225, 10, -4 },
{ 112337, 10, -4 },
{ 112095, 10, -4 },
{ 122554, 10, -4 },
{ 85914, 10, -4 },
{ 64195, 10, -4 },
{ 75904, 10, -4 },
{ 100982, 10, -4 },
{ 109522, 10, -4 },
{ 107532, 10, -4 },
{ 89731, 10, -4 },
{ 60469, 10, -4 },
{ 86855, 10, -4 },
{ 90882, 10, -4 },
{ 66682, 10, -4 },
{ 126062, 10, -4 },
{ 132874, 10, -4 },
{ 120454, 10, -4 },
{ 128365, 10, -4 },
{ 100555, 10, -4 },
{ 108343, 10, -4 },
{ 104314, 10, -4 },
{ 12582, 10, -3 },
{ 121667, 10, -4 },
{ 113945, 10, -4 },
{ 72884, 10, -4 },
{ 71211, 10, -4 },
{ 50242, 10, -4 },
{ 43428, 10, -4 },
{ 116266, 10, -4 },
{ 11584, 10, -3 },
{ 107082, 10, -4 },
{ 5048, 10, -3 },
{ 54632, 10, -4 },
{ 62355, 10, -4 },
{ 102716, 10, -4 },
{ 103431, 10, -4 },
{ 55892, 10, -4 },
{ 47986, 10, -4 },
{ 60042, 10, -4 },
{ 60482, 10, -4 },
{ 69239, 10, -4 },
{ 89219, 10, -4 },
{ 82981, 10, -4 },
{ 76819, 10, -4 },
{ 75431, 10, -4 },
{ 67643, 10, -4 },
{ 71671, 10, -4 },
{ 132749, 10, -4 },
{ 125937, 10, -4 },
{ 83569, 10, -4 },
{ 85242, 10, -4 },
{ 89766, 10, -4 },
{ 89052, 10, -4 },
{ 37562, 10, -4 },
{ 45469, 10, -4 },
{ 107108, 10, -4 },
{ 9637, 10, -3 },
{ 141424, 10, -4 },
{ 147888, 10, -4 },
{ 31513, 10, -4 },
{ 31277, 10, -4 },
{ 143394, 10, -4 },
{ 71968, 10, -4 },
{ 82188, 10, -4 },
{ 99261, 10, -4 },
{ 89517, 10, -4 },
{ 2, 10, 0 },
{ 2415, 10, -3 },
{ 155669, 10, -4 },
{ 162482, 10, -4 },
{ 164635, 10, -4 },
{ 161524, 10, -4 },
{ 153006, 10, -4 },
{ 150925, 10, -4 },
{ 174393, 10, -4 }
},
y {
{ -341, 10, -4 },
{ -38504, 10, -4 },
{ 2665, 10, -4 },
{ -23, 10, -1 },
{ 5028, 10, -4 },
{ -50864, 10, -4 },
{ 52039, 10, -4 },
{ 22206, 10, -4 },
{ 31558, 10, -4 },
{ -71, 10, -3 },
{ -13714, 10, -4 },
{ -71, 10, -3 },
{ 12294, 10, -4 },
{ -53557, 10, -4 },
{ -13281, 10, -4 },
{ -14673, 10, -4 },
{ 22344, 10, -4 },
{ -6248, 10, -3 },
{ 62009, 10, -4 },
{ 8422, 10, -4 },
{ -19422, 10, -4 },
{ -769, 10, -3 },
{ -28611, 10, -4 },
{ 6904, 10, -4 },
{ -5146, 10, -4 },
{ 436, 10, -3 },
{ -1974, 10, -3 },
{ -28611, 10, -4 },
{ -8008, 10, -4 },
{ 18319, 10, -4 },
{ 18637, 10, -4 },
{ 15775, 10, -4 },
{ -5464, 10, -4 },
{ 6586, 10, -4 },
{ -16878, 10, -4 },
{ -24704, 10, -4 },
{ 27508, 10, -4 },
{ 27508, 10, -4 },
{ 4042, 10, -4 },
{ -38611, 10, -4 },
{ 15775, 10, -4 },
{ 4583, 10, -4 },
{ -11166, 10, -4 },
{ -31642, 10, -4 },
{ 13937, 10, -4 },
{ -36029, 10, -4 },
{ -5684, 10, -4 },
{ 23181, 10, -4 },
{ -1504, 10, -3 },
{ 35685, 10, -4 },
{ 10097, 10, -4 },
{ -24296, 10, -4 },
{ 37508, 10, -4 },
{ 3054, 10, -3 },
{ 13352, 10, -4 },
{ -43557, 10, -4 },
{ -45546, 10, -4 },
{ -7261, 10, -4 },
{ 44758, 10, -4 },
{ 6232, 10, -4 },
{ -14453, 10, -4 },
{ 13574, 10, -4 },
{ -52963, 10, -4 },
{ 52936, 10, -4 },
{ 12287, 10, -4 },
{ 22566, 10, -4 },
{ 31336, 10, -4 },
{ 39882, 10, -4 },
{ -15069, 10, -4 },
{ 11377, 10, -4 },
{ -238, 10, -3 },
{ -34278, 10, -4 },
{ -12483, 10, -4 },
{ 22772, 10, -4 },
{ -29969, 10, -4 },
{ -27979, 10, -4 },
{ -1944, 10, -3 },
{ 33011, 10, -4 },
{ 1013, 10, -3 },
{ -37572, 10, -4 },
{ -4445, 10, -3 },
{ 20195, 10, -4 },
{ -1545, 10, -4 },
{ 2592, 10, -4 },
{ -15393, 10, -4 },
{ -16366, 10, -4 },
{ -37551, 10, -4 },
{ -33522, 10, -4 },
{ -25734, 10, -4 },
{ 12153, 10, -4 },
{ 19875, 10, -4 },
{ 15722, 10, -4 },
{ -31135, 10, -4 },
{ -38928, 10, -4 },
{ 444, 10, -4 },
{ -3693, 10, -4 },
{ 19015, 10, -4 },
{ 27773, 10, -4 },
{ 27347, 10, -4 },
{ -13255, 10, -4 },
{ -20978, 10, -4 },
{ -16826, 10, -4 },
{ 3129, 10, -3 },
{ 39228, 10, -4 },
{ 14304, 10, -4 },
{ 15312, 10, -4 },
{ -20137, 10, -4 },
{ -28894, 10, -4 },
{ -28454, 10, -4 },
{ 37545, 10, -4 },
{ 43707, 10, -4 },
{ 3747, 10, -3 },
{ 36448, 10, -4 },
{ 3242, 10, -3 },
{ 24632, 10, -4 },
{ 1948, 10, -3 },
{ 15342, 10, -4 },
{ -50439, 10, -4 },
{ -42646, 10, -4 },
{ 49153, 10, -4 },
{ 41215, 10, -4 },
{ 2024, 10, -4 },
{ 1017, 10, -4 },
{ -56624, 10, -4 },
{ -5669, 10, -3 },
{ -19434, 10, -4 },
{ -10859, 10, -4 },
{ -20109, 10, -4 },
{ -9373, 10, -4 },
{ 27643, 10, -4 },
{ -67079, 10, -4 },
{ -63782, 10, -4 },
{ 67079, 10, -4 },
{ 62565, 10, -4 },
{ 12176, 10, -4 },
{ 2271, 10, -4 },
{ 16438, 10, -4 },
{ 20576, 10, -4 },
{ 26036, 10, -4 },
{ 43101, 10, -4 },
{ 45182, 10, -4 },
{ 36664, 10, -4 },
{ 36995, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wavy,
wedge-up,
wedge-up,
wedge-down,
wavy,
wavy,
wedge-down,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
21,
22,
23,
24,
25,
26,
28,
29,
30,
33,
38,
39,
67
},
aid2 {
36,
69,
44,
32,
43,
45,
46,
35,
41,
49,
50,
51,
9
}
}
}
}
}
},
charge -4,
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 { 213, 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 12
},
{
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 8
},
{
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 20
},
{
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 '00000371F07FFC00000000100000000000000000000162C58B162040
80000000162C40000000001E00100800000FBCE18006020002C002008802255250008000002002
000008810800080250120081001400000096009800031C89C09F80000000000000000000000000
000000000000000000'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 "cobalt;3-[(1R,2S,3S,4Z,7S,8S,9Z,13S,14Z,17R,18R,19R)-2,7,1
8-tris(2-amino-2-oxo-ethyl)-3,13-bis(3-amino-3-oxo-propyl)-17-[3-[[(2R)-2-hydr
oxypropyl]amino]-3-oxo-propyl]-1,2,5,7,12,12,15,17-octamethyl-3,6,8,11,13,16,1
8,19-octahydrocorrin-21,22,23,24-tetraid-8-yl]propanamide"
},
{
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 "cobalt;3-[(1R,2S,3S,4Z,7S,8S,9Z,13S,14Z,17R,18R,19R)-2,7,1
8-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-[[(2R)-2-hydrox
ypropyl]amino]-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,6,8,11,13,16,18,1
9-octahydrocorrin-21,22,23,24-tetraid-8-yl]propanamide"
},
{
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 "cobalt;3-[(1R,2S,3S,4Z,7S,8S,9Z,13S,14Z,17R,18R,19R)
-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-[[(2R<
/I>)-2-hydroxypropyl]amino]-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,6,8,
11,13,16,18,19-octahydrocorrin-21,22,23,24-tetraid-8-yl]propanamide"
},
{
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 "cobalt;3-[(1R,2S,3S,4Z,7S,8S,9Z,13S,14Z,17R,18R,19R)-2,7,1
8-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-[[(2R)-2-hydrox
ypropyl]amino]-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,6,8,11,13,16,18,1
9-octahydrocorrin-21,22,23,24-tetraid-8-yl]propanamide"
},
{
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 "cobalt;3-[(1R,2S,3S,4Z,7S,8S,9Z,13S,14Z,17R,18R,19R)-2,7,1
8-tris(2-azanyl-2-oxidanylidene-ethyl)-3,13-bis(3-azanyl-3-oxidanylidene-propy
l)-1,2,5,7,12,12,15,17-octamethyl-17-[3-oxidanylidene-3-[[(2R)-2-oxidanylpropy
l]amino]propyl]-3,6,8,11,13,16,18,19-octahydrocorrin-21,22,23,24-tetraid-8-yl]
propanamide"
},
{
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 "cobalt;3-[(1R,2S,3S,4Z,7S,8S,9Z,13S,14Z,17R,18R,19R)-2,7,1
8-tris(2-amino-2-keto-ethyl)-3,13-bis(3-amino-3-keto-propyl)-17-[3-[[(2R)-2-hy
droxypropyl]amino]-3-keto-propyl]-1,2,5,7,12,12,15,17-octamethyl-3,6,8,11,13,1
6,18,19-octahydrocorrin-21,22,23,24-tetraid-8-yl]propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C48H75N11O8.Co/c1-23(60)22-55-38(67)16-17-45(6)29
(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,
20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31
)24(2)41(45)58-43;/h19,23,26-29,31,41-43,60H,10-18,20-22H2,1-9H3,(H2,49,61)(H2
,50,62)(H2,51,63)(H2,52,64)(H2,53,65)(H2,54,66)(H,55,67);/q-4;/b30-19-,39-24-,
40-25-;/t23-,26-,27-,28-,29+,31?,41?,42?,43-,45-,46+,47+,48+;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VNPRVUGRFMZLRN-ZKVJOSLJSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "992.513202"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C48H75CoN11O8-4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "993.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C2C(C(C([N-]2)C=C3C(C(C([N-]3)C(=C4C(C(C([N-]4)(C5C(C(
C1[N-]5)(C)CCC(=O)NCC(C)O)CC(=O)N)C)(C)CC(=O)N)CCC(=O)N)C)(C)CC(=O)N)CCC(=O)N)
(C)C)CCC(=O)N.[Co]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C/C/1=C/2\[C@H](C(C([N-]2)/C=C\3/[C@H]([C@](C([N-]3)/C(=C\
4/[C@H]([C@]([C@@]([N-]4)([C@H]5[C@@H]([C@@](C1[N-]5)(C)CCC(=O)NC[C@@H](C)O)CC
(=O)N)C)(C)CC(=O)N)CCC(=O)N)/C)(C)CC(=O)N)CCC(=O)N)(C)C)CCC(=O)N.[Co]"
},
{
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 { 312, 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 "992.513202"
}
},
count {
heavy-atom 68,
atom-chiral 13,
atom-chiral-def 10,
atom-chiral-undef 3,
bond-chiral 3,
bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}