PC-Compounds ::= {
{
id {
id cid 70680597
},
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
},
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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
},
aid2 {
9,
10,
11,
12,
55,
57,
60,
61,
62,
63,
64,
20,
23,
21,
27,
29,
30,
28,
33,
55,
120,
121,
57,
122,
123,
60,
124,
125,
61,
126,
127,
62,
128,
129,
63,
130,
131,
64,
132,
133,
21,
22,
32,
25,
65,
24,
39,
40,
24,
31,
66,
42,
67,
26,
43,
68,
27,
44,
45,
35,
35,
37,
69,
36,
41,
70,
31,
34,
46,
71,
72,
73,
38,
41,
36,
48,
50,
51,
47,
74,
38,
49,
75,
52,
53,
55,
76,
77,
78,
79,
80,
81,
54,
82,
83,
57,
84,
85,
56,
86,
87,
88,
89,
90,
91,
92,
93,
58,
94,
95,
60,
96,
97,
59,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
61,
112,
113,
62,
114,
115,
63,
116,
117,
64,
118,
119
},
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
}
},
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 65,
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 66,
parity any,
type tetrahedral
},
tetrahedral {
center 24,
above 22,
top 23,
bottom 42,
below 67,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 21,
top 26,
bottom 43,
below 68,
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 69,
parity any,
type tetrahedral
},
tetrahedral {
center 29,
above 11,
top 36,
bottom 41,
below 70,
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 74,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 28,
top 49,
bottom 38,
below 75,
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 81,
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
},
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 },
{ 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 },
{ 62318, 10, -4 },
{ 5797, 10, -3 },
{ 75574, 10, -4 },
{ 85411, 10, -4 },
{ 2, 10, 0 },
{ 24151, 10, -4 }
},
y {
{ -2427, 10, -4 },
{ -24726, 10, -4 },
{ -49018, 10, -4 },
{ 3568, 10, -3 },
{ 20444, 10, -4 },
{ -60526, 10, -4 },
{ 49585, 10, -4 },
{ -25713, 10, -4 },
{ -2796, 10, -4 },
{ -158, 10, -2 },
{ 10208, 10, -4 },
{ -2796, 10, -4 },
{ -16332, 10, -4 },
{ -55964, 10, -4 },
{ 50549, 10, -4 },
{ 6661, 10, -4 },
{ -5868, 10, -3 },
{ 59851, 10, -4 },
{ -11929, 10, -4 },
{ -9775, 10, -4 },
{ -21508, 10, -4 },
{ -7231, 10, -4 },
{ 4819, 10, -4 },
{ 2275, 10, -4 },
{ -30697, 10, -4 },
{ -30697, 10, -4 },
{ -21826, 10, -4 },
{ -10093, 10, -4 },
{ 16233, 10, -4 },
{ 16552, 10, -4 },
{ 13689, 10, -4 },
{ -18457, 10, -4 },
{ 4501, 10, -4 },
{ 25422, 10, -4 },
{ -18964, 10, -4 },
{ 25422, 10, -4 },
{ -7549, 10, -4 },
{ 1957, 10, -4 },
{ -7408, 10, -4 },
{ -16795, 10, -4 },
{ 13689, 10, -4 },
{ 8331, 10, -4 },
{ -3875, 10, -3 },
{ -4064, 10, -3 },
{ -32756, 10, -4 },
{ 21096, 10, -4 },
{ 33476, 10, -4 },
{ 35421, 10, -4 },
{ -13604, 10, -4 },
{ 28654, 10, -4 },
{ -26381, 10, -4 },
{ 2177, 10, -4 },
{ 11533, 10, -4 },
{ 4468, 10, -4 },
{ -16155, 10, -4 },
{ -44688, 10, -4 },
{ -47911, 10, -4 },
{ 42636, 10, -4 },
{ -9739, 10, -4 },
{ 4055, 10, -3 },
{ 10524, 10, -4 },
{ -54631, 10, -4 },
{ 50691, 10, -4 },
{ -15794, 10, -4 },
{ -25997, 10, -4 },
{ 9291, 10, -4 },
{ 8363, 10, -4 },
{ -3623, 10, -3 },
{ -11093, 10, -4 },
{ 18064, 10, -4 },
{ -21534, 10, -4 },
{ -2384, 10, -3 },
{ -15381, 10, -4 },
{ 24396, 10, -4 },
{ -13638, 10, -4 },
{ -5391, 10, -4 },
{ -1284, 10, -4 },
{ -18606, 10, -4 },
{ -22724, 10, -4 },
{ -14984, 10, -4 },
{ 1811, 10, -3 },
{ 13547, 10, -4 },
{ 12538, 10, -4 },
{ -42185, 10, -4 },
{ -34264, 10, -4 },
{ -46659, 10, -4 },
{ -4022, 10, -3 },
{ -26688, 10, -4 },
{ -34032, 10, -4 },
{ -38823, 10, -4 },
{ 1693, 10, -3 },
{ 25688, 10, -4 },
{ 25262, 10, -4 },
{ 36912, 10, -4 },
{ 2899, 10, -3 },
{ 41215, 10, -4 },
{ 34253, 10, -4 },
{ -18819, 10, -4 },
{ -17812, 10, -4 },
{ 22787, 10, -4 },
{ 30658, 10, -4 },
{ 34522, 10, -4 },
{ -22223, 10, -4 },
{ -3098, 10, -3 },
{ -3054, 10, -3 },
{ 8376, 10, -4 },
{ 2314, 10, -4 },
{ -4021, 10, -4 },
{ 13319, 10, -4 },
{ 1747, 10, -3 },
{ 9748, 10, -4 },
{ -748, 10, -4 },
{ 261, 10, -4 },
{ -38669, 10, -4 },
{ -45108, 10, -4 },
{ 39201, 10, -4 },
{ 47123, 10, -4 },
{ -4524, 10, -4 },
{ -5531, 10, -4 },
{ -21756, 10, -4 },
{ -11019, 10, -4 },
{ -55278, 10, -4 },
{ -61644, 10, -4 },
{ 53729, 10, -4 },
{ 53568, 10, -4 },
{ 10416, 10, -4 },
{ 511, 10, -4 },
{ -64844, 10, -4 },
{ -55025, 10, -4 },
{ 64844, 10, -4 },
{ 60536, 10, -4 },
{ -15682, 10, -4 },
{ -5778, 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,
65,
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 { 204, 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 18
},
{
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
80000000162C40000000001E00100000000FA8C180040200024000008802255250008000002002
000008010800080040120080001400000090008800031C89C09F80000000000000000000000000
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)-3,13,17-tris(3-amino-3-oxo-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 "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)-3,13,17-tris(3-amino-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]pr
opanamide"
},
{
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)-3,13,17-tris(3-amino-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 "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)-3,13,17-tris(3-amino-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]pr
opanamide"
},
{
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)-3,13,17-tris(3-azanyl-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)-3,13,17-tris(3-amino-3-keto-propyl)-1,2,5,7,12,1
2,15,17-octamethyl-3,4,8,9,13,14,18,19-octahydrocorrin-21,22,23,24-tetraid-8-y
l]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/C45H69N11O7.Co/c1-21-36-24(10-13-30(47)58)41(3,4)
28(54-36)18-27-23(9-12-29(46)57)43(6,19-34(51)62)39(53-27)22(2)37-25(11-14-31(
48)59)44(7,20-35(52)63)45(8,56-37)40-26(17-33(50)61)42(5,38(21)55-40)16-15-32(
49)60;/h18,23-27,36-37,40H,9-17,19-20H2,1-8H3,(H2,46,57)(H2,47,58)(H2,48,59)(H
2,49,60)(H2,50,61)(H2,51,62)(H2,52,63);/q-4;/b28-18-,38-21-,39-22-;/t23-,24-,2
5-,26+,27?,36?,37?,40-,42-,43+,44+,45+;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NULVYENALIQVNI-TUBFGSOZSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "934.471337"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C45H69CoN11O7-4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "935.0"
},
{
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)C3(C(C(C([N-]3)C(=C4C(C(C([N-]4)C=C5C(C(
C1[N-]5)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)C
CC(=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@@]([C@@H](C([N-]2)/C=C\3/C([C@@H](C([N-]3)/C(
=C\4/[C@]([C@H]([C@@H]([N-]4)[C@]5([C@@]([C@@H](C1[N-]5)CCC(=O)N)(C)CC(=O)N)C)
CC(=O)N)(C)CCC(=O)N)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=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 { 306, 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 "934.471337"
}
},
count {
heavy-atom 64,
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
}
}
}