PC-Compounds ::= {
{
id {
id cid 70680598
},
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
},
element {
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
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,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
36,
36,
37,
37,
37,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
42,
42,
42,
43,
43,
43,
45,
45,
45,
46,
47,
47,
47,
48,
50,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
53,
54,
54,
54,
55,
55,
55,
56,
56,
56,
59,
59,
59,
60,
60,
60
},
aid2 {
44,
49,
57,
58,
61,
62,
63,
19,
23,
68,
21,
28,
71,
35,
41,
93,
38,
46,
99,
44,
119,
120,
49,
125,
126,
57,
127,
128,
58,
129,
130,
61,
131,
132,
62,
133,
134,
63,
135,
136,
20,
21,
27,
22,
26,
29,
24,
64,
23,
30,
65,
31,
66,
25,
32,
67,
28,
33,
34,
44,
69,
70,
72,
73,
74,
36,
75,
76,
77,
42,
78,
79,
35,
45,
49,
80,
81,
47,
82,
83,
84,
85,
86,
37,
38,
51,
39,
50,
52,
40,
87,
41,
53,
88,
43,
54,
89,
48,
90,
57,
91,
92,
46,
55,
56,
94,
95,
96,
48,
58,
97,
98,
100,
61,
101,
102,
103,
104,
105,
106,
107,
108,
59,
109,
110,
60,
111,
112,
113,
114,
115,
116,
117,
118,
62,
121,
122,
63,
123,
124
},
order {
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,
single,
single,
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,
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
}
},
stereo {
tetrahedral {
center 19,
above 8,
top 21,
bottom 20,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 19,
top 26,
bottom 22,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 9,
top 19,
bottom 24,
below 64,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 20,
top 23,
bottom 30,
below 65,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 8,
top 22,
bottom 31,
below 66,
parity any,
type tetrahedral
},
tetrahedral {
center 24,
above 21,
top 25,
bottom 32,
below 67,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 24,
top 33,
bottom 28,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 35,
top 50,
bottom 39,
below 52,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 11,
top 36,
bottom 40,
below 87,
parity any,
type tetrahedral
},
tetrahedral {
center 39,
above 37,
top 41,
bottom 53,
below 88,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 38,
top 54,
bottom 43,
below 89,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 10,
top 39,
bottom 48,
below 90,
parity any,
type tetrahedral
},
planar {
left 28,
ltop 9,
lbottom 25,
right 36,
rtop 38,
rbottom 51,
parity same,
type planar
},
planar {
left 31,
ltop 23,
lbottom 45,
right 35,
rtop 10,
rbottom 37,
parity same,
type planar
},
planar {
left 46,
ltop 11,
lbottom 43,
right 48,
rtop 41,
rbottom 100,
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
},
conformers {
{
x {
{ 111123, 10, -4 },
{ 137667, 10, -4 },
{ 53997, 10, -4 },
{ 148106, 10, -4 },
{ 49681, 10, -4 },
{ 35422, 10, -4 },
{ 110683, 10, -4 },
{ 88869, 10, -4 },
{ 103483, 10, -4 },
{ 74237, 10, -4 },
{ 88543, 10, -4 },
{ 102555, 10, -4 },
{ 142433, 10, -4 },
{ 68997, 10, -4 },
{ 145531, 10, -4 },
{ 34494, 10, -4 },
{ 24934, 10, -4 },
{ 9652, 10, -3 },
{ 96673, 10, -4 },
{ 9374, 10, -3 },
{ 109333, 10, -4 },
{ 83997, 10, -4 },
{ 81064, 10, -4 },
{ 118439, 10, -4 },
{ 118439, 10, -4 },
{ 93802, 10, -4 },
{ 105164, 10, -4 },
{ 109007, 10, -4 },
{ 10327, 10, -3 },
{ 78997, 10, -4 },
{ 71647, 10, -4 },
{ 125629, 10, -4 },
{ 128328, 10, -4 },
{ 120081, 10, -4 },
{ 68715, 10, -4 },
{ 10609, 10, -3 },
{ 59297, 10, -4 },
{ 96673, 10, -4 },
{ 59297, 10, -4 },
{ 93414, 10, -4 },
{ 68715, 10, -4 },
{ 68997, 10, -4 },
{ 83671, 10, -4 },
{ 102493, 10, -4 },
{ 6494, 10, -3 },
{ 80738, 10, -4 },
{ 131985, 10, -4 },
{ 71322, 10, -4 },
{ 135243, 10, -4 },
{ 493, 10, -2 },
{ 113439, 10, -4 },
{ 56418, 10, -4 },
{ 51339, 10, -4 },
{ 99171, 10, -4 },
{ 8361, 10, -3 },
{ 74142, 10, -4 },
{ 63997, 10, -4 },
{ 141874, 10, -4 },
{ 42116, 10, -4 },
{ 94967, 10, -4 },
{ 44492, 10, -4 },
{ 34157, 10, -4 },
{ 100723, 10, -4 },
{ 11355, 10, -3 },
{ 77832, 10, -4 },
{ 76702, 10, -4 },
{ 124147, 10, -4 },
{ 88788, 10, -4 },
{ 8769, 10, -3 },
{ 91718, 10, -4 },
{ 97287, 10, -4 },
{ 101889, 10, -4 },
{ 110428, 10, -4 },
{ 108439, 10, -4 },
{ 101391, 10, -4 },
{ 109178, 10, -4 },
{ 105149, 10, -4 },
{ 7792, 10, -3 },
{ 84823, 10, -4 },
{ 120612, 10, -4 },
{ 128345, 10, -4 },
{ 128171, 10, -4 },
{ 134405, 10, -4 },
{ 126197, 10, -4 },
{ 121099, 10, -4 },
{ 113965, 10, -4 },
{ 100963, 10, -4 },
{ 53742, 10, -4 },
{ 90558, 10, -4 },
{ 64331, 10, -4 },
{ 70074, 10, -4 },
{ 63171, 10, -4 },
{ 80398, 10, -4 },
{ 60341, 10, -4 },
{ 60781, 10, -4 },
{ 69538, 10, -4 },
{ 132142, 10, -4 },
{ 125908, 10, -4 },
{ 88559, 10, -4 },
{ 66974, 10, -4 },
{ 50242, 10, -4 },
{ 43428, 10, -4 },
{ 117644, 10, -4 },
{ 117995, 10, -4 },
{ 109234, 10, -4 },
{ 5048, 10, -3 },
{ 54632, 10, -4 },
{ 62355, 10, -4 },
{ 55892, 10, -4 },
{ 47986, 10, -4 },
{ 103544, 10, -4 },
{ 104258, 10, -4 },
{ 8981, 10, -3 },
{ 83572, 10, -4 },
{ 7741, 10, -3 },
{ 76022, 10, -4 },
{ 68234, 10, -4 },
{ 72262, 10, -4 },
{ 107944, 10, -4 },
{ 97205, 10, -4 },
{ 37562, 10, -4 },
{ 45469, 10, -4 },
{ 90594, 10, -4 },
{ 8988, 10, -3 },
{ 148394, 10, -4 },
{ 140931, 10, -4 },
{ 65897, 10, -4 },
{ 75197, 10, -4 },
{ 151662, 10, -4 },
{ 141667, 10, -4 },
{ 31513, 10, -4 },
{ 31277, 10, -4 },
{ 2, 10, 0 },
{ 2415, 10, -3 },
{ 100088, 10, -4 },
{ 90345, 10, -4 }
},
y {
{ -4276, 10, -3 },
{ -3315, 10, -4 },
{ -50188, 10, -4 },
{ 5384, 10, -4 },
{ -26682, 10, -4 },
{ 18762, 10, -4 },
{ 49178, 10, -4 },
{ -17601, 10, -4 },
{ -4273, 10, -4 },
{ -4273, 10, -4 },
{ 9054, 10, -4 },
{ -57814, 10, -4 },
{ -19967, 10, -4 },
{ -58848, 10, -4 },
{ 22512, 10, -4 },
{ -18354, 10, -4 },
{ 4977, 10, -4 },
{ 59148, 10, -4 },
{ -2345, 10, -3 },
{ -32868, 10, -4 },
{ -11426, 10, -4 },
{ -32868, 10, -4 },
{ -23776, 10, -4 },
{ -8819, 10, -4 },
{ 923, 10, -4 },
{ -42867, 10, -4 },
{ -28732, 10, -4 },
{ 3531, 10, -4 },
{ -35899, 10, -4 },
{ -41528, 10, -4 },
{ -20843, 10, -4 },
{ -15769, 10, -4 },
{ 241, 10, -3 },
{ 10788, 10, -4 },
{ -11752, 10, -4 },
{ 12622, 10, -4 },
{ -9145, 10, -4 },
{ 15555, 10, -4 },
{ 597, 10, -4 },
{ 24646, 10, -4 },
{ 3205, 10, -4 },
{ -41528, 10, -4 },
{ 24646, 10, -4 },
{ -47814, 10, -4 },
{ -2826, 10, -3 },
{ 15229, 10, -4 },
{ 11718, 10, -4 },
{ 12622, 10, -4 },
{ -13017, 10, -4 },
{ -9365, 10, -4 },
{ 19404, 10, -4 },
{ -18721, 10, -4 },
{ 6652, 10, -4 },
{ 32823, 10, -4 },
{ 34646, 10, -4 },
{ 27678, 10, -4 },
{ -50188, 10, -4 },
{ 13204, 10, -4 },
{ 2787, 10, -4 },
{ 41897, 10, -4 },
{ -18134, 10, -4 },
{ 8842, 10, -4 },
{ 50074, 10, -4 },
{ -18806, 10, -4 },
{ -32213, 10, -4 },
{ -28183, 10, -4 },
{ -6398, 10, -4 },
{ -11401, 10, -4 },
{ -41829, 10, -4 },
{ -48707, 10, -4 },
{ -4489, 10, -4 },
{ -33997, 10, -4 },
{ -32007, 10, -4 },
{ -23468, 10, -4 },
{ -41807, 10, -4 },
{ -37778, 10, -4 },
{ -29991, 10, -4 },
{ -47634, 10, -4 },
{ -43648, 10, -4 },
{ -19411, 10, -4 },
{ -21343, 10, -4 },
{ -3788, 10, -4 },
{ 1179, 10, -4 },
{ 977, 10, -3 },
{ 16904, 10, -4 },
{ 11806, 10, -4 },
{ 2003, 10, -3 },
{ -2156, 10, -4 },
{ 30149, 10, -4 },
{ 7589, 10, -4 },
{ -35422, 10, -4 },
{ -39407, 10, -4 },
{ -3577, 10, -4 },
{ -24102, 10, -4 },
{ -32859, 10, -4 },
{ -32419, 10, -4 },
{ 17916, 10, -4 },
{ 12948, 10, -4 },
{ 2854, 10, -4 },
{ 17042, 10, -4 },
{ -3237, 10, -4 },
{ -7374, 10, -4 },
{ 14847, 10, -4 },
{ 23608, 10, -4 },
{ 2396, 10, -3 },
{ -16936, 10, -4 },
{ -24659, 10, -4 },
{ -20507, 10, -4 },
{ 1086, 10, -3 },
{ 11867, 10, -4 },
{ 28428, 10, -4 },
{ 36367, 10, -4 },
{ 34684, 10, -4 },
{ 40846, 10, -4 },
{ 34608, 10, -4 },
{ 33586, 10, -4 },
{ 29558, 10, -4 },
{ 2177, 10, -3 },
{ -6088, 10, -3 },
{ -60947, 10, -4 },
{ -142, 10, -3 },
{ -2428, 10, -4 },
{ 46292, 10, -4 },
{ 38353, 10, -4 },
{ -18261, 10, -4 },
{ -25982, 10, -4 },
{ -64218, 10, -4 },
{ -58848, 10, -4 },
{ 23434, 10, -4 },
{ 27361, 10, -4 },
{ -2379, 10, -3 },
{ -13054, 10, -4 },
{ 8731, 10, -4 },
{ -1173, 10, -4 },
{ 64218, 10, -4 },
{ 59704, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wavy,
wedge-up,
wedge-up,
wedge-down,
wavy,
wedge-down,
wedge-down,
wavy
},
aid1 {
19,
20,
21,
22,
23,
24,
25,
37,
38,
39,
40,
41
},
aid2 {
27,
29,
64,
30,
31,
32,
34,
52,
36,
53,
54,
48
}
}
}
}
}
},
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 { 203, 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 11
},
{
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 '00000371F07FF800000000000000000000000000000162C58B000000
00000000000000000000001E00100000000FA8C18004020002C000008802255250008000002002
000008810800080040120080001400000090008800031C89C09F80000000000000000000000000
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 "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-o
ctamethyl-3,4,8,9,13,14,18,19,21,22,23,24-dodecahydrocorrin-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 "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-oct
amethyl-3,4,8,9,13,14,18,19,21,22,23,24-dodecahydrocorrin-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 "3-[(1R,2S,3S,5Z,7S,8
S,10Z,13S,15Z,17R,18R,19R)-2,7,1
8-tris(2-amino-2-oxoethyl)-3,13,17-tris(3-amino-3-oxopropyl)-1,2,5,7,12,12,15,
17-octamethyl-3,4,8,9,13,14,18,19,21,22,23,24-dodecahydrocorrin-8-yl]propanami
de"
},
{
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 "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-oct
amethyl-3,4,8,9,13,14,18,19,21,22,23,24-dodecahydrocorrin-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 "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-3,4,8,9,13,14,18,19,21,22,23,24-dodecahydrocor
rin-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 "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)-1,2,5,7,12,12,15,17
-octamethyl-3,4,8,9,13,14,18,19,21,22,23,24-dodecahydrocorrin-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/C45H73N11O7/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/h18,23-27,36-37,40,53-56H,9-17,19-20H2,1-8H3,(H2,46,57)(H2,47,58)(H2,48,59)
(H2,49,60)(H2,50,61)(H2,51,62)(H2,52,63)/b28-18-,38-21-,39-22-/t23-,24-,25-,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 "RBCNIQUJZNMVTO-JKCQLSFCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -26, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "879.56944371"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C45H73N11O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "880.1"
},
{
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(N2)C3(C(C(C(N3)C(=C4C(C(C(N4)C=C5C(C(C1N5)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)CCC(=O)N"
},
{
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(N2)/C=C\3/C([C@@H](C(N3)/C(=C\4/[
C@]([C@H]([C@@H](N4)[C@]5([C@@]([C@@H](C1N5)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)(C)C
CC(=O)N)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N"
},
{
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 { 35, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "879.56944371"
}
},
count {
heavy-atom 63,
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 1,
tautomers -1
}
}
}