PC-Compounds ::= {
{
id {
id cid 42628071
},
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
},
element {
co,
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,
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 9,
value -1
},
{
aid 10,
value -1
},
{
aid 11,
value -1
},
{
aid 12,
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,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
32,
32,
32,
33,
33,
34,
34,
34,
35,
36,
36,
37,
37,
37,
38,
38,
39,
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,
56,
56,
56,
58,
58,
58,
59,
59,
59,
65,
65,
65,
66,
66,
66
},
aid2 {
9,
10,
11,
12,
55,
57,
60,
61,
62,
63,
64,
20,
23,
21,
27,
29,
30,
28,
33,
55,
122,
123,
57,
124,
125,
60,
126,
127,
61,
128,
129,
62,
65,
130,
63,
131,
132,
64,
133,
134,
21,
22,
32,
25,
67,
24,
39,
40,
24,
31,
68,
42,
69,
26,
43,
70,
27,
44,
45,
35,
35,
37,
71,
36,
41,
72,
31,
34,
46,
73,
74,
75,
38,
41,
36,
48,
50,
51,
47,
76,
38,
49,
77,
52,
53,
55,
78,
79,
80,
81,
82,
83,
54,
84,
85,
57,
86,
87,
56,
88,
89,
90,
91,
92,
93,
94,
95,
58,
96,
97,
60,
98,
99,
59,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
61,
114,
115,
62,
116,
117,
63,
118,
119,
64,
120,
121,
66,
135,
136,
137,
138,
139
},
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,
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
}
},
stereo {
tetrahedral {
center 20,
above 9,
top 21,
bottom 22,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 10,
top 20,
bottom 25,
below 67,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 20,
top 39,
bottom 24,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 9,
top 24,
bottom 31,
below 68,
parity any,
type tetrahedral
},
tetrahedral {
center 24,
above 22,
top 23,
bottom 42,
below 69,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 21,
top 26,
bottom 43,
below 70,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 25,
top 44,
bottom 27,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 12,
top 35,
bottom 37,
below 71,
parity any,
type tetrahedral
},
tetrahedral {
center 29,
above 11,
top 36,
bottom 41,
below 72,
parity any,
type tetrahedral
},
tetrahedral {
center 34,
above 30,
top 48,
bottom 36,
below 50,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 29,
top 47,
bottom 34,
below 76,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 28,
top 49,
bottom 38,
below 77,
parity counterclockwise,
type tetrahedral
},
planar {
left 27,
ltop 10,
lbottom 26,
right 35,
rtop 28,
rbottom 51,
parity same,
type planar
},
planar {
left 30,
ltop 11,
lbottom 34,
right 31,
rtop 23,
rbottom 46,
parity same,
type planar
},
planar {
left 33,
ltop 12,
lbottom 38,
right 41,
rtop 29,
rbottom 83,
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
},
conformers {
{
x {
{ 87784, 10, -4 },
{ 126697, 10, -4 },
{ 84884, 10, -4 },
{ 109756, 10, -4 },
{ 140877, 10, -4 },
{ 802, 10, -2 },
{ 65299, 10, -4 },
{ 35421, 10, -4 },
{ 102411, 10, -4 },
{ 88152, 10, -4 },
{ 87834, 10, -4 },
{ 73875, 10, -4 },
{ 141848, 10, -4 },
{ 10075, 10, -3 },
{ 100872, 10, -4 },
{ 151367, 10, -4 },
{ 62979, 10, -4 },
{ 79249, 10, -4 },
{ 24934, 10, -4 },
{ 108119, 10, -4 },
{ 95766, 10, -4 },
{ 117005, 10, -4 },
{ 107801, 10, -4 },
{ 117005, 10, -4 },
{ 92905, 10, -4 },
{ 83398, 10, -4 },
{ 80536, 10, -4 },
{ 68486, 10, -4 },
{ 80218, 10, -4 },
{ 95766, 10, -4 },
{ 104955, 10, -4 },
{ 113081, 10, -4 },
{ 68486, 10, -4 },
{ 92587, 10, -4 },
{ 71347, 10, -4 },
{ 8308, 10, -3 },
{ 59298, 10, -4 },
{ 59298, 10, -4 },
{ 127003, 10, -4 },
{ 119926, 10, -4 },
{ 7103, 10, -3 },
{ 124962, 10, -4 },
{ 98833, 10, -4 },
{ 82332, 10, -4 },
{ 73612, 10, -4 },
{ 111674, 10, -4 },
{ 77153, 10, -4 },
{ 92437, 10, -4 },
{ 51339, 10, -4 },
{ 10205, 10, -3 },
{ 6464, 10, -3 },
{ 493, 10, -2 },
{ 56418, 10, -4 },
{ 134186, 10, -4 },
{ 131849, 10, -4 },
{ 73188, 10, -4 },
{ 94822, 10, -4 },
{ 81164, 10, -4 },
{ 42116, 10, -4 },
{ 101022, 10, -4 },
{ 142143, 10, -4 },
{ 72123, 10, -4 },
{ 75237, 10, -4 },
{ 34157, 10, -4 },
{ 61913, 10, -4 },
{ 52769, 10, -4 },
{ 102984, 10, -4 },
{ 112095, 10, -4 },
{ 115831, 10, -4 },
{ 90108, 10, -4 },
{ 74605, 10, -4 },
{ 86142, 10, -4 },
{ 107698, 10, -4 },
{ 116157, 10, -4 },
{ 118464, 10, -4 },
{ 76966, 10, -4 },
{ 60469, 10, -4 },
{ 132866, 10, -4 },
{ 126035, 10, -4 },
{ 113997, 10, -4 },
{ 121738, 10, -4 },
{ 125856, 10, -4 },
{ 66682, 10, -4 },
{ 128314, 10, -4 },
{ 120408, 10, -4 },
{ 103994, 10, -4 },
{ 103112, 10, -4 },
{ 8382, 10, -3 },
{ 88518, 10, -4 },
{ 72336, 10, -4 },
{ 67545, 10, -4 },
{ 74889, 10, -4 },
{ 116266, 10, -4 },
{ 11584, 10, -3 },
{ 107082, 10, -4 },
{ 71992, 10, -4 },
{ 72873, 10, -4 },
{ 9023, 10, -3 },
{ 86348, 10, -4 },
{ 47986, 10, -4 },
{ 55892, 10, -4 },
{ 104054, 10, -4 },
{ 107918, 10, -4 },
{ 100046, 10, -4 },
{ 60042, 10, -4 },
{ 60482, 10, -4 },
{ 69239, 10, -4 },
{ 49437, 10, -4 },
{ 43101, 10, -4 },
{ 49163, 10, -4 },
{ 62355, 10, -4 },
{ 54632, 10, -4 },
{ 5048, 10, -3 },
{ 130834, 10, -4 },
{ 138741, 10, -4 },
{ 71701, 10, -4 },
{ 67003, 10, -4 },
{ 86326, 10, -4 },
{ 85444, 10, -4 },
{ 45469, 10, -4 },
{ 37562, 10, -4 },
{ 144852, 10, -4 },
{ 145042, 10, -4 },
{ 106912, 10, -4 },
{ 98263, 10, -4 },
{ 106195, 10, -4 },
{ 95457, 10, -4 },
{ 156301, 10, -4 },
{ 152152, 10, -4 },
{ 5797, 10, -3 },
{ 75574, 10, -4 },
{ 85411, 10, -4 },
{ 2, 10, 0 },
{ 24151, 10, -4 },
{ 634, 10, -2 },
{ 68099, 10, -4 },
{ 50259, 10, -4 },
{ 471, 10, -2 },
{ 55279, 10, -4 }
},
y {
{ 1487, 10, -4 },
{ -20812, 10, -4 },
{ -45104, 10, -4 },
{ 39594, 10, -4 },
{ 24357, 10, -4 },
{ -56612, 10, -4 },
{ 53498, 10, -4 },
{ -218, 10, -2 },
{ 1118, 10, -4 },
{ -11887, 10, -4 },
{ 14122, 10, -4 },
{ 1118, 10, -4 },
{ -12419, 10, -4 },
{ -52051, 10, -4 },
{ 54462, 10, -4 },
{ 10574, 10, -4 },
{ -54766, 10, -4 },
{ 63764, 10, -4 },
{ -8015, 10, -4 },
{ -5862, 10, -4 },
{ -17594, 10, -4 },
{ -3318, 10, -4 },
{ 8732, 10, -4 },
{ 6188, 10, -4 },
{ -26783, 10, -4 },
{ -26783, 10, -4 },
{ -17912, 10, -4 },
{ -618, 10, -3 },
{ 20147, 10, -4 },
{ 20465, 10, -4 },
{ 17603, 10, -4 },
{ -14544, 10, -4 },
{ 8414, 10, -4 },
{ 29336, 10, -4 },
{ -1505, 10, -3 },
{ 29336, 10, -4 },
{ -3636, 10, -4 },
{ 587, 10, -3 },
{ -3495, 10, -4 },
{ -12882, 10, -4 },
{ 17603, 10, -4 },
{ 12245, 10, -4 },
{ -34837, 10, -4 },
{ -36726, 10, -4 },
{ -28842, 10, -4 },
{ 25009, 10, -4 },
{ 3739, 10, -3 },
{ 39334, 10, -4 },
{ -9691, 10, -4 },
{ 32568, 10, -4 },
{ -22468, 10, -4 },
{ 6091, 10, -4 },
{ 15446, 10, -4 },
{ 8381, 10, -4 },
{ -12242, 10, -4 },
{ -40775, 10, -4 },
{ -43997, 10, -4 },
{ 4655, 10, -3 },
{ -5826, 10, -4 },
{ 44464, 10, -4 },
{ 14438, 10, -4 },
{ -50718, 10, -4 },
{ 54604, 10, -4 },
{ -1188, 10, -3 },
{ -64709, 10, -4 },
{ -68758, 10, -4 },
{ -22084, 10, -4 },
{ 13205, 10, -4 },
{ 12276, 10, -4 },
{ -32316, 10, -4 },
{ -718, 10, -3 },
{ 21978, 10, -4 },
{ -1762, 10, -3 },
{ -19927, 10, -4 },
{ -11467, 10, -4 },
{ 2831, 10, -3 },
{ -9724, 10, -4 },
{ -1478, 10, -4 },
{ 2629, 10, -4 },
{ -14693, 10, -4 },
{ -18811, 10, -4 },
{ -1107, 10, -3 },
{ 22023, 10, -4 },
{ 1746, 10, -3 },
{ 16451, 10, -4 },
{ -38272, 10, -4 },
{ -3035, 10, -3 },
{ -42745, 10, -4 },
{ -36307, 10, -4 },
{ -22775, 10, -4 },
{ -30119, 10, -4 },
{ -34909, 10, -4 },
{ 20843, 10, -4 },
{ 29601, 10, -4 },
{ 29175, 10, -4 },
{ 40825, 10, -4 },
{ 32904, 10, -4 },
{ 45128, 10, -4 },
{ 38167, 10, -4 },
{ -14906, 10, -4 },
{ -13898, 10, -4 },
{ 267, 10, -2 },
{ 34572, 10, -4 },
{ 38435, 10, -4 },
{ -18309, 10, -4 },
{ -27066, 10, -4 },
{ -26626, 10, -4 },
{ 12289, 10, -4 },
{ 6227, 10, -4 },
{ -108, 10, -4 },
{ 17232, 10, -4 },
{ 21384, 10, -4 },
{ 13661, 10, -4 },
{ 3166, 10, -4 },
{ 4175, 10, -4 },
{ -34756, 10, -4 },
{ -41194, 10, -4 },
{ 43114, 10, -4 },
{ 51036, 10, -4 },
{ -61, 10, -3 },
{ -1618, 10, -4 },
{ -17842, 10, -4 },
{ -7105, 10, -4 },
{ -51365, 10, -4 },
{ -5773, 10, -3 },
{ 57642, 10, -4 },
{ 57482, 10, -4 },
{ 1433, 10, -3 },
{ 4424, 10, -4 },
{ -51112, 10, -4 },
{ 68758, 10, -4 },
{ 6445, 10, -3 },
{ -11769, 10, -4 },
{ -1865, 10, -4 },
{ -70728, 10, -4 },
{ -6429, 10, -3 },
{ -63088, 10, -4 },
{ -71268, 10, -4 },
{ -74427, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wavy,
wedge-up,
wedge-down,
wedge-down,
wavy,
wavy,
wedge-up,
wedge-up,
wedge-up
},
aid1 {
20,
21,
22,
23,
24,
25,
26,
28,
29,
34,
36,
37
},
aid2 {
32,
67,
40,
31,
42,
43,
45,
35,
41,
50,
47,
49
}
}
}
}
}
},
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 { 207, 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 11
},
{
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 7
},
{
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 19
},
{
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 '00000371F07FF800000000100000000000000000000162C58B162040
80000000162C40000000001E00100000000FA8C18004020002C000008802255250008000002002
000008810800080040120080001400000096008800031C89C09F80000000000000000000000000
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,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-2,7,
18-tris(2-amino-2-oxo-ethyl)-3,13-bis(3-amino-3-oxo-propyl)-17-[3-(ethylamino)
-3-oxo-propyl]-1,2,5,7,12,12,15,17-octamethyl-3,4,8,9,13,14,18,19-octahydrocor
rin-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,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-2,7,
18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-(ethylamino)-3
-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,4,8,9,13,14,18,19-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,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R
)-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-(ethylam
ino)-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,4,8,9,13,14,18,19-octahydro
corrin-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,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-2,7,
18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-(ethylamino)-3
-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,4,8,9,13,14,18,19-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,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-2,7,
18-tris(2-azanyl-2-oxidanylidene-ethyl)-3,13-bis(3-azanyl-3-oxidanylidene-prop
yl)-17-[3-(ethylamino)-3-oxidanylidene-propyl]-1,2,5,7,12,12,15,17-octamethyl-
3,4,8,9,13,14,18,19-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,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-2,7,
18-tris(2-amino-2-keto-ethyl)-3,13-bis(3-amino-3-keto-propyl)-17-[3-(ethylamin
o)-3-keto-propyl]-1,2,5,7,12,12,15,17-octamethyl-3,4,8,9,13,14,18,19-octahydro
corrin-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/C47H73N11O7.Co/c1-10-54-37(65)17-18-44(6)28(19-34
(51)62)42-47(9)46(8,22-36(53)64)27(13-16-33(50)61)39(58-47)24(3)41-45(7,21-35(
52)63)25(11-14-31(48)59)29(55-41)20-30-43(4,5)26(12-15-32(49)60)38(56-30)23(2)
40(44)57-42;/h20,25-29,38-39,42H,10-19,21-22H2,1-9H3,(H2,48,59)(H2,49,60)(H2,5
0,61)(H2,51,62)(H2,52,63)(H2,53,64)(H,54,65);/q-4;/b30-20-,40-23-,41-24-;/t25-
,26-,27-,28+,29?,38?,39?,42-,44-,45+,46+,47+;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IDGFISSNUAITOT-WTKPQNTOSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "962.502637"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C47H73CoN11O7-4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "963.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCNC(=O)CCC1(C(C2C3(C(C(C([N-]3)C(=C4C(C(C([N-]4)C=C5C(C(C
([N-]5)C(=C1[N-]2)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)
CC(=O)N)C.[Co]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCNC(=O)CC[C@@]\1([C@H]([C@@H]2[C@]3([C@@]([C@@H](C([N-]3)
/C(=C\4/[C@@]([C@@H](C([N-]4)/C=C\5/C([C@@H](C([N-]5)/C(=C1\[N-]2)/C)CCC(=O)N)
(C)C)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C.[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 { 292, 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 "962.502637"
}
},
count {
heavy-atom 66,
atom-chiral 12,
atom-chiral-def 9,
atom-chiral-undef 3,
bond-chiral 3,
bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}