PC-Compounds ::= {
{
id {
id cid 70678542
},
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,
147,
148,
149,
150,
151,
152,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169,
170,
171,
172,
173,
174,
175,
176,
177,
178,
179,
180,
181,
182
},
element {
co,
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 16,
value -1
},
{
aid 19,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
4,
4,
5,
6,
7,
8,
8,
9,
10,
11,
12,
13,
14,
14,
15,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
33,
33,
33,
34,
34,
35,
35,
36,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
43,
44,
45,
46,
46,
46,
47,
47,
47,
48,
48,
49,
49,
50,
51,
51,
52,
52,
52,
53,
54,
54,
54,
55,
55,
55,
56,
56,
56,
57,
57,
57,
58,
58,
58,
59,
60,
60,
60,
61,
61,
61,
62,
62,
62,
63,
63,
63,
64,
64,
64,
65,
65,
65,
66,
66,
66,
67,
67,
67,
68,
68,
70,
70,
70,
71,
71,
71,
73,
73,
74,
74,
75,
75,
75,
76,
76,
76,
78,
78,
79,
80,
80,
83,
83,
86,
86,
86,
87,
87,
88,
88,
88,
89,
89,
90,
90,
90,
91,
91,
92,
92,
92
},
aid2 {
3,
18,
19,
20,
21,
22,
11,
15,
16,
17,
94,
95,
73,
87,
69,
72,
77,
80,
169,
81,
82,
83,
84,
85,
89,
179,
91,
31,
34,
32,
35,
39,
42,
40,
41,
51,
53,
53,
59,
73,
69,
152,
153,
72,
154,
155,
77,
161,
162,
81,
90,
166,
82,
167,
168,
84,
172,
173,
85,
174,
175,
32,
33,
43,
36,
93,
38,
52,
54,
38,
44,
37,
45,
37,
55,
96,
56,
58,
57,
97,
44,
46,
45,
48,
47,
50,
49,
50,
98,
99,
100,
60,
62,
49,
61,
65,
48,
66,
67,
63,
101,
64,
102,
103,
59,
68,
69,
104,
105,
106,
107,
108,
109,
72,
110,
111,
70,
112,
113,
71,
114,
115,
116,
117,
118,
74,
119,
120,
121,
77,
122,
123,
124,
125,
126,
75,
127,
128,
76,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
78,
140,
81,
141,
142,
82,
143,
144,
80,
145,
79,
146,
84,
147,
148,
85,
149,
150,
79,
86,
88,
83,
151,
87,
156,
157,
158,
159,
89,
160,
163,
164,
165,
170,
171,
91,
176,
177,
92,
178,
180,
181,
182
},
order {
complex,
complex,
complex,
complex,
complex,
complex,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
double,
single,
single,
double,
double,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
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,
single,
single,
double,
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,
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,
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
}
},
stereo {
tetrahedral {
center 31,
above 18,
top 32,
bottom 33,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 19,
top 31,
bottom 36,
below 93,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 31,
top 52,
bottom 38,
below 54,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 32,
top 37,
bottom 55,
below 96,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 35,
top 36,
bottom 56,
below 58,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 33,
top 34,
bottom 57,
below 97,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 46,
above 39,
top 61,
bottom 49,
below 65,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 40,
top 63,
bottom 47,
below 101,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 42,
top 64,
bottom 46,
below 102,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 73,
above 4,
top 80,
bottom 23,
below 145,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 80,
above 8,
top 73,
bottom 83,
below 151,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 83,
above 11,
top 80,
bottom 87,
below 156,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 87,
above 4,
top 83,
bottom 89,
below 160,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 91,
above 15,
top 90,
bottom 92,
below 178,
parity clockwise,
type tetrahedral
},
planar {
left 35,
ltop 19,
lbottom 37,
right 45,
rtop 40,
rbottom 62,
parity same,
type planar
},
planar {
left 39,
ltop 20,
lbottom 46,
right 44,
rtop 34,
rbottom 60,
parity same,
type planar
},
planar {
left 41,
ltop 21,
lbottom 47,
right 50,
rtop 42,
rbottom 103,
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,
144,
145,
146,
147,
148,
149,
150,
151,
152,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169,
170,
171,
172,
173,
174,
175,
176,
177,
178,
179,
180,
181,
182
},
conformers {
{
x {
{ 72438, 10, -4 },
{ 48914, 10, -4 },
{ 82438, 10, -4 },
{ 86082, 10, -4 },
{ 32166, 10, -4 },
{ 38026, 10, -4 },
{ 79632, 10, -4 },
{ 61602, 10, -4 },
{ 53168, 10, -4 },
{ 52258, 10, -4 },
{ 635, 10, -2 },
{ 64772, 10, -4 },
{ 123516, 10, -4 },
{ 93326, 10, -4 },
{ 4146, 10, -3 },
{ 43345, 10, -4 },
{ 48244, 10, -4 },
{ 63511, 10, -4 },
{ 62696, 10, -4 },
{ 81233, 10, -4 },
{ 80613, 10, -4 },
{ 83603, 10, -4 },
{ 83532, 10, -4 },
{ 2576, 10, -3 },
{ 24374, 10, -4 },
{ 95513, 10, -4 },
{ 36538, 10, -4 },
{ 35149, 10, -4 },
{ 64772, 10, -4 },
{ 121184, 10, -4 },
{ 54857, 10, -4 },
{ 54455, 10, -4 },
{ 50748, 10, -4 },
{ 64544, 10, -4 },
{ 64141, 10, -4 },
{ 50334, 10, -4 },
{ 5651, 10, -3 },
{ 56923, 10, -4 },
{ 79994, 10, -4 },
{ 79581, 10, -4 },
{ 89474, 10, -4 },
{ 89474, 10, -4 },
{ 45118, 10, -4 },
{ 72372, 10, -4 },
{ 71753, 10, -4 },
{ 87615, 10, -4 },
{ 93583, 10, -4 },
{ 87408, 10, -4 },
{ 93789, 10, -4 },
{ 9379, 10, -3 },
{ 92551, 10, -4 },
{ 429, 10, -2 },
{ 78028, 10, -4 },
{ 42429, 10, -4 },
{ 40432, 10, -4 },
{ 55244, 10, -4 },
{ 55368, 10, -4 },
{ 47034, 10, -4 },
{ 92508, 10, -4 },
{ 71871, 10, -4 },
{ 93559, 10, -4 },
{ 71352, 10, -4 },
{ 89996, 10, -4 },
{ 103698, 10, -4 },
{ 81804, 10, -4 },
{ 102466, 10, -4 },
{ 100697, 10, -4 },
{ 100733, 10, -4 },
{ 33609, 10, -4 },
{ 46524, 10, -4 },
{ 46036, 10, -4 },
{ 34277, 10, -4 },
{ 80579, 10, -4 },
{ 100647, 10, -4 },
{ 82925, 10, -4 },
{ 107487, 10, -4 },
{ 89568, 10, -4 },
{ 108873, 10, -4 },
{ 108829, 10, -4 },
{ 71602, 10, -4 },
{ 45258, 10, -4 },
{ 44481, 10, -4 },
{ 71559, 10, -4 },
{ 72963, 10, -4 },
{ 117396, 10, -4 },
{ 117556, 10, -4 },
{ 80508, 10, -4 },
{ 117466, 10, -4 },
{ 83554, 10, -4 },
{ 35272, 10, -4 },
{ 42726, 10, -4 },
{ 50683, 10, -4 },
{ 46254, 10, -4 },
{ 88288, 10, -4 },
{ 85477, 10, -4 },
{ 46825, 10, -4 },
{ 61944, 10, -4 },
{ 43711, 10, -4 },
{ 3908, 10, -3 },
{ 46525, 10, -4 },
{ 82649, 10, -4 },
{ 9577, 10, -3 },
{ 9999, 10, -3 },
{ 47529, 10, -4 },
{ 39641, 10, -4 },
{ 71829, 10, -4 },
{ 38988, 10, -4 },
{ 37271, 10, -4 },
{ 45869, 10, -4 },
{ 34956, 10, -4 },
{ 42346, 10, -4 },
{ 56562, 10, -4 },
{ 61439, 10, -4 },
{ 61567, 10, -4 },
{ 56557, 10, -4 },
{ 45052, 10, -4 },
{ 4116, 10, -3 },
{ 49016, 10, -4 },
{ 78063, 10, -4 },
{ 7156, 10, -3 },
{ 65679, 10, -4 },
{ 97829, 10, -4 },
{ 98728, 10, -4 },
{ 65157, 10, -4 },
{ 71104, 10, -4 },
{ 77548, 10, -4 },
{ 93553, 10, -4 },
{ 95615, 10, -4 },
{ 103453, 10, -4 },
{ 109757, 10, -4 },
{ 8685, 10, -3 },
{ 78202, 10, -4 },
{ 76758, 10, -4 },
{ 105314, 10, -4 },
{ 107973, 10, -4 },
{ 99617, 10, -4 },
{ 9634, 10, -3 },
{ 105108, 10, -4 },
{ 105055, 10, -4 },
{ 100762, 10, -4 },
{ 45205, 10, -4 },
{ 40329, 10, -4 },
{ 39837, 10, -4 },
{ 44847, 10, -4 },
{ 8898, 10, -3 },
{ 100618, 10, -4 },
{ 80975, 10, -4 },
{ 88202, 10, -4 },
{ 107731, 10, -4 },
{ 101428, 10, -4 },
{ 69714, 10, -4 },
{ 2, 10, 0 },
{ 26655, 10, -4 },
{ 2205, 10, -3 },
{ 20558, 10, -4 },
{ 73127, 10, -4 },
{ 120631, 10, -4 },
{ 122939, 10, -4 },
{ 11448, 10, -3 },
{ 86627, 10, -4 },
{ 93038, 10, -4 },
{ 101673, 10, -4 },
{ 114342, 10, -4 },
{ 122821, 10, -4 },
{ 120591, 10, -4 },
{ 31634, 10, -4 },
{ 34184, 10, -4 },
{ 30326, 10, -4 },
{ 58478, 10, -4 },
{ 77411, 10, -4 },
{ 8331, 10, -3 },
{ 59153, 10, -4 },
{ 65313, 10, -4 },
{ 127328, 10, -4 },
{ 11739, 10, -3 },
{ 29366, 10, -4 },
{ 32388, 10, -4 },
{ 48876, 10, -4 },
{ 95215, 10, -4 },
{ 54438, 10, -4 },
{ 55616, 10, -4 },
{ 46928, 10, -4 }
},
y {
{ 18817, 10, -4 },
{ -59248, 10, -4 },
{ 1893, 10, -3 },
{ -47945, 10, -4 },
{ 26458, 10, -4 },
{ 1872, 10, -3 },
{ 58987, 10, -4 },
{ -43119, 10, -4 },
{ -31586, 10, -4 },
{ 69665, 10, -4 },
{ -59238, 10, -4 },
{ -12516, 10, -4 },
{ 38513, 10, -4 },
{ -67191, 10, -4 },
{ -53482, 10, -4 },
{ -67554, 10, -4 },
{ -69225, 10, -4 },
{ 27265, 10, -4 },
{ 9555, 10, -4 },
{ 28092, 10, -4 },
{ 10577, 10, -4 },
{ -16098, 10, -4 },
{ -31346, 10, -4 },
{ 4255, 10, -3 },
{ 806, 10, -3 },
{ 659, 10, -2 },
{ -2904, 10, -3 },
{ 66972, 10, -4 },
{ -23987, 10, -4 },
{ 55676, 10, -4 },
{ 26028, 10, -4 },
{ 10381, 10, -4 },
{ 33854, 10, -4 },
{ 36128, 10, -4 },
{ 1108, 10, -4 },
{ 2957, 10, -4 },
{ -3219, 10, -4 },
{ 4003, 10, -3 },
{ 36334, 10, -4 },
{ 1304, 10, -4 },
{ 1161, 10, -3 },
{ 26853, 10, -4 },
{ 23758, 10, -4 },
{ 40238, 10, -4 },
{ -2806, 10, -4 },
{ 40649, 10, -4 },
{ 3782, 10, -4 },
{ -2393, 10, -4 },
{ 34474, 10, -4 },
{ 19232, 10, -4 },
{ -19052, 10, -4 },
{ 40051, 10, -4 },
{ -23696, 10, -4 },
{ 28305, 10, -4 },
{ 1568, 10, -4 },
{ -12557, 10, -4 },
{ 49909, 10, -4 },
{ -6415, 10, -4 },
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},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
22,
22,
23,
23,
31,
32,
33,
36,
37,
38,
46,
48,
49,
51,
51,
59,
68,
73,
74,
78,
80,
83,
87,
91
},
aid2 {
51,
53,
53,
59,
43,
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54,
55,
58,
57,
65,
63,
64,
59,
68,
74,
78,
145,
79,
79,
8,
156,
89,
92
}
}
}
}
}
},
charge -2,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
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implementation "E_COMPLEXITY",
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source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 315, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
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release "2021.05.07"
},
value ival 20
},
{
urn {
label "Count",
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datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
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release "2021.05.07"
},
value ival 10
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
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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 '00000371F07FFC02000000100000000000000000000162C589103040
8100000010005801F000001E00100820000FBCE19E0637D0B7CC1710A8432573748082802D3112
A001D8A13874988B78B2C099919E60086F9602DBC827FCB9C29F88000040001000201000008000
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},
{
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;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-
hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]
[(1R)-1-methyl-2-[3-[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris
(2-amino-2-oxo-ethyl)-7,12,17-tris(3-amino-3-oxo-propyl)-3,5,8,8,13,15,18,19-o
ctamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]ethyl]
phosphate;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 "cobalt;[(2R,3S,4R,5S)-5-(5,6-dimethyl-1-benzimidazolyl)-4-
hydroxy-2-(hydroxymethyl)-3-oxolanyl]
[(2R)-1-[[1-oxo-3-[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2
-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octam
ethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propyl]amino]propan-2-yl]
phosphate;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 "cobalt;[(2R,3S,4R,5S)-5-(5,6-d
imethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]
[(2R)-1-[3-[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-
tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19
-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]pr
opan-2-yl] phosphate;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 "cobalt;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-
hydroxy-2-(hydroxymethyl)oxolan-3-yl]
[(2R)-1-[3-[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-
2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2
,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]propan-2-yl]
phosphate;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 "cobalt;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-2-
(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]
[(2R)-1-[3-[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-azanyl
-2-oxidanylidene-ethyl)-7,12,17-tris(3-azanyl-3-oxidanylidene-propyl)-3,5,8,8,
13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamin
o]propan-2-yl] phosphate;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 "cobalt;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-
hydroxy-2-methylol-tetrahydrofuran-3-yl]
[(1R)-1-methyl-2-[3-[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris
(2-amino-2-keto-ethyl)-7,12,17-tris(3-amino-3-keto-propyl)-3,5,8,8,13,15,18,19
-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]ethyl]
phosphate;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/C62H90N13O14P.Co.H2O/c1-29-20-39-40(21-30(29)2)75
(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(
8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55
-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50
(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22
,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,
86);;1H2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
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software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ITFLMCXLENHUAD-WZHZPDAFSA-L"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1346.574890"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C62H90CoN13O15P-2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1347.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(
=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)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)O.O.[Co]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP
(=O)([O-])O[C@H](C)CNC(=O)CC[C@@]\4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)/C(=
C\7/[C@@]([C@@H](C(=N7)/C=C\8/C([C@@H](C(=N8)/C(=C4\[N-]5)/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)O.O.[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 { 453, 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 "1346.574890"
}
},
count {
heavy-atom 92,
atom-chiral 14,
atom-chiral-def 14,
atom-chiral-undef 0,
bond-chiral 3,
bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}