PC-Compounds ::= {
{
id {
id cid 5479203
},
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
},
element {
co,
p,
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,
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,
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
},
charge {
{
aid 1,
value 3
},
{
aid 15,
value -1
},
{
aid 17,
value -1
},
{
aid 39,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
4,
5,
6,
7,
7,
8,
9,
10,
11,
12,
13,
13,
14,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
22,
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,
35,
36,
36,
37,
37,
38,
38,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
44,
45,
46,
47,
47,
47,
48,
48,
48,
49,
49,
50,
50,
51,
52,
52,
52,
53,
53,
54,
54,
54,
55,
56,
56,
56,
57,
57,
57,
58,
58,
58,
59,
59,
59,
60,
60,
60,
61,
61,
61,
62,
63,
63,
63,
64,
64,
64,
65,
65,
65,
66,
66,
66,
67,
67,
67,
68,
68,
68,
69,
69,
71,
71,
71,
72,
72,
72,
74,
74,
75,
75,
75,
76,
76,
77,
77,
77,
79,
79,
80,
81,
81,
84,
84,
87,
87,
88,
88,
88,
89,
89,
89,
90,
90,
91,
91,
91,
92,
92,
93,
93,
93
},
aid2 {
17,
18,
19,
20,
21,
39,
10,
14,
15,
16,
74,
87,
70,
73,
78,
81,
168,
82,
83,
84,
85,
86,
90,
178,
92,
31,
34,
32,
36,
40,
43,
41,
42,
53,
55,
55,
62,
74,
39,
70,
151,
152,
73,
153,
154,
78,
160,
161,
82,
91,
165,
83,
166,
167,
85,
171,
172,
86,
173,
174,
32,
33,
44,
35,
94,
38,
52,
54,
38,
45,
37,
56,
95,
37,
46,
57,
59,
58,
96,
45,
47,
46,
49,
48,
51,
50,
51,
97,
98,
99,
60,
63,
50,
61,
66,
49,
67,
68,
64,
100,
65,
101,
102,
70,
103,
104,
62,
69,
105,
106,
107,
108,
73,
109,
110,
71,
111,
112,
72,
113,
114,
115,
116,
117,
118,
119,
120,
78,
121,
122,
76,
123,
124,
125,
75,
126,
127,
77,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
79,
139,
82,
140,
141,
83,
142,
143,
81,
144,
85,
145,
146,
80,
147,
86,
148,
149,
80,
88,
89,
84,
150,
87,
155,
90,
156,
157,
158,
159,
162,
163,
164,
169,
170,
92,
175,
176,
93,
177,
179,
180,
181
},
order {
complex,
complex,
complex,
complex,
complex,
complex,
single,
single,
single,
double,
single,
single,
double,
double,
double,
single,
single,
double,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
double,
single,
single,
single,
triple,
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,
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,
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,
double,
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
}
},
stereo {
tetrahedral {
center 31,
above 17,
top 32,
bottom 33,
below 44,
parity any,
type tetrahedral
},
tetrahedral {
center 32,
above 18,
top 31,
bottom 35,
below 94,
parity any,
type tetrahedral
},
tetrahedral {
center 33,
above 31,
top 38,
bottom 52,
below 54,
parity any,
type tetrahedral
},
tetrahedral {
center 35,
above 32,
top 37,
bottom 56,
below 95,
parity any,
type tetrahedral
},
tetrahedral {
center 37,
above 35,
top 36,
bottom 57,
below 59,
parity any,
type tetrahedral
},
tetrahedral {
center 38,
above 33,
top 34,
bottom 58,
below 96,
parity any,
type tetrahedral
},
tetrahedral {
center 47,
above 40,
top 50,
bottom 61,
below 66,
parity any,
type tetrahedral
},
tetrahedral {
center 49,
above 41,
top 48,
bottom 64,
below 100,
parity any,
type tetrahedral
},
tetrahedral {
center 50,
above 43,
top 47,
bottom 65,
below 101,
parity any,
type tetrahedral
},
tetrahedral {
center 74,
above 3,
top 81,
bottom 22,
below 144,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 81,
above 7,
top 74,
bottom 84,
below 150,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 84,
above 10,
top 81,
bottom 87,
below 155,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 87,
above 3,
top 84,
bottom 90,
below 156,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 92,
above 14,
top 91,
bottom 93,
below 177,
parity any,
type tetrahedral
},
planar {
left 34,
ltop 17,
lbottom 38,
right 45,
rtop 40,
rbottom 60,
parity same,
type planar
},
planar {
left 41,
ltop 20,
lbottom 49,
right 46,
rtop 36,
rbottom 63,
parity same,
type planar
},
planar {
left 43,
ltop 19,
lbottom 50,
right 51,
rtop 42,
rbottom 102,
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
},
conformers {
{
x {
{ 72438, 10, -4 },
{ 48914, 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 },
{ 91873, 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 },
{ 50334, 10, -4 },
{ 64141, 10, -4 },
{ 5651, 10, -3 },
{ 56923, 10, -4 },
{ 82438, 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 },
{ 429, 10, -2 },
{ 92551, 10, -4 },
{ 42429, 10, -4 },
{ 78028, 10, -4 },
{ 40432, 10, -4 },
{ 55244, 10, -4 },
{ 55368, 10, -4 },
{ 47034, 10, -4 },
{ 71871, 10, -4 },
{ 93559, 10, -4 },
{ 92508, 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 },
{ 82925, 10, -4 },
{ 100647, 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 },
{ 80508, 10, -4 },
{ 117556, 10, -4 },
{ 117466, 10, -4 },
{ 83554, 10, -4 },
{ 35272, 10, -4 },
{ 42726, 10, -4 },
{ 5198, 10, -3 },
{ 48473, 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 },
{ 38988, 10, -4 },
{ 37271, 10, -4 },
{ 45869, 10, -4 },
{ 71829, 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 },
{ 80975, 10, -4 },
{ 88202, 10, -4 },
{ 100618, 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 },
{ 86627, 10, -4 },
{ 120631, 10, -4 },
{ 122939, 10, -4 },
{ 11448, 10, -3 },
{ 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 },
{ 4763, 10, -3 },
{ 95215, 10, -4 },
{ 5433, 10, -3 },
{ 57717, 10, -4 },
{ 49629, 10, -4 }
},
y {
{ 18817, 10, -4 },
{ -59248, 10, -4 },
{ -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 },
{ 15617, 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 },
{ 2957, 10, -4 },
{ 1108, 10, -4 },
{ -3219, 10, -4 },
{ 4003, 10, -3 },
{ 1893, 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 },
{ 40051, 10, -4 },
{ -19052, 10, -4 },
{ 28305, 10, -4 },
{ -23696, 10, -4 },
{ 1568, 10, -4 },
{ -12557, 10, -4 },
{ 49909, 10, -4 },
{ -6415, 10, -4 },
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},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wavy
},
aid1 {
21,
21,
22,
22,
31,
32,
33,
35,
37,
38,
47,
49,
50,
53,
53,
62,
69,
74,
76,
79,
81,
84,
87,
92
},
aid2 {
53,
55,
55,
62,
44,
18,
54,
56,
59,
58,
66,
64,
65,
62,
69,
76,
79,
144,
80,
80,
7,
155,
90,
93
}
}
}
}
}
},
charge 0,
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 { 322, 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 21
},
{
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 9
},
{
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 '00000371F07FFC02000000100000000000000000000162C589103040
8100000016005801F000001E00100820000FBCE19E0637D0B7CC1710B8432573748082802D3112
A001D8A13874988B78B2C099919E60086F9602DBC827FCB9C29F88000040001000201000008000
200040000000000000'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 "cobaltic;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-
4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]
[1-methyl-2-[3-[(5Z,10Z,15Z)-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-octamethyl-2,7,12,17-tetrahydro-1H-co
rrin-24-id-3-yl]propanoylamino]ethyl] phosphate;cyanide"
},
{
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+);[(2R,3S,4R,5S)-5-(5,6-dimethyl-1-benzimidazolyl
)-4-hydroxy-2-(hydroxymethyl)-3-oxolanyl]
1-[[1-oxo-3-[(5Z,10Z,15Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-ami
no-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-
24-id-3-yl]propyl]amino]propan-2-yl phosphate;cyanide"
},
{
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+);[(2R,3S,4R,5S)-5-(5
,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]
1-[3-[(5Z,10Z,15Z)-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-tetrahy
dro-1H-corrin-24-id-3-yl]propanoylamino]propan-2-yl phosphate;cyanide"
},
{
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+);[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl
)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]
1-[3-[(5Z,10Z,15Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-ox
opropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-24-id-3
-yl]propanoylamino]propan-2-yl phosphate;cyanide"
},
{
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+);[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl
)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]
1-[3-[(5Z,10Z,15Z)-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-tetr
ahydro-1H-corrin-24-id-3-yl]propanoylamino]propan-2-yl phosphate;cyanide"
},
{
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 "cobaltic;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-
4-hydroxy-2-methylol-tetrahydrofuran-3-yl]
[1-methyl-2-[3-[(5Z,10Z,15Z)-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-24-id-3-yl]propanoylamino]ethyl] phosphate;cyanide"
},
{
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.CN.Co/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;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,
22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,8
5,86);;/q;-1;+3/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,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FDJOLVPMNUYSCM-ATSHILDLSA-L"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1354.567399"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C63H88CoN14O14P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1355.4"
},
{
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(=C(C7=NC(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)C(C7(C)CC(=
O)N)CCC(=O)N)C)[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3]"
},
{
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-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(/C(=C(/C7=N/C(=C\C8=N/C(=C(\C4=N5)/C)/C(
C8(C)C)CCC(=O)N)/C(C7(C)CC(=O)N)CCC(=O)N)\C)/[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O
)N)C)O.[C-]#N.[Co+3]"
},
{
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 { 476, 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 "1354.567399"
}
},
count {
heavy-atom 93,
atom-chiral 14,
atom-chiral-def 4,
atom-chiral-undef 10,
bond-chiral 3,
bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}