PC-Compounds ::= {
{
id {
id cid 9832751
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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,
1,
2,
2,
3,
4,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
30,
31,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
40,
41,
41,
42,
43,
43,
44,
44,
45,
45,
46,
46,
47,
47,
48,
49,
50,
50,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
54,
54,
55,
56,
56,
57,
57,
58,
58,
59,
59,
60,
60,
61,
61,
62,
62,
63,
64,
65,
66,
66
},
aid2 {
19,
90,
25,
102,
22,
29,
55,
63,
66,
64,
66,
14,
16,
17,
15,
18,
24,
23,
29,
88,
22,
31,
89,
42,
48,
53,
54,
55,
15,
22,
67,
68,
69,
18,
70,
71,
19,
72,
73,
74,
75,
20,
76,
21,
77,
78,
26,
29,
79,
25,
28,
80,
32,
81,
82,
27,
83,
33,
84,
85,
30,
86,
87,
30,
34,
35,
36,
37,
38,
41,
42,
43,
44,
39,
91,
40,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
40,
103,
104,
45,
105,
106,
46,
107,
47,
108,
48,
109,
49,
110,
49,
111,
112,
113,
51,
52,
114,
115,
53,
116,
117,
54,
118,
119,
120,
121,
122,
123,
56,
57,
124,
58,
125,
59,
126,
60,
127,
61,
62,
63,
128,
65,
129,
64,
65,
130,
131,
132
},
order {
single,
single,
single,
single,
double,
double,
double,
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,
double,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 8,
top 15,
bottom 22,
below 67,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 1,
top 20,
bottom 17,
below 76,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 20,
top 26,
bottom 29,
below 79,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 10,
top 28,
bottom 25,
below 80,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 2,
top 23,
bottom 27,
below 83,
parity clockwise,
type tetrahedral
},
planar {
left 56,
ltop 55,
lbottom 124,
right 57,
rtop 125,
rbottom 58,
parity opposite,
type planar
},
planar {
left 58,
ltop 57,
lbottom 126,
right 59,
rtop 127,
rbottom 60,
parity opposite,
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
},
conformers {
{
x {
{ 61507, 10, -4 },
{ 47988, 10, -4 },
{ 87291, 10, -4 },
{ 51722, 10, -4 },
{ 37024, 10, -4 },
{ 107108, 10, -4 },
{ 107108, 10, -4 },
{ 81077, 10, -4 },
{ 94434, 10, -4 },
{ 35259, 10, -4 },
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{ 85114, 10, -4 },
{ 28364, 10, -4 },
{ 90862, 10, -4 },
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{ 74399, 10, -4 },
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{ 64614, 10, -4 },
{ 57935, 10, -4 },
{ 4815, 10, -3 },
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{ 32152, 10, -4 },
{ 101113, 10, -4 },
{ 37988, 10, -4 },
{ 41472, 10, -4 },
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{ 2269, 10, -3 },
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{ 44579, 10, -4 },
{ 1403, 10, -3 },
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{ 5369, 10, -4 },
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{ 379, 10, -2 },
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{ 50792, 10, -4 },
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{ 1403, 10, -3 },
{ 112496, 10, -4 },
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{ 12249, 10, -3 },
{ 113735, 10, -4 },
{ 98849, 10, -4 },
{ 98375, 10, -4 },
{ 10713, 10, -3 },
{ 51088, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 110751, 10, -4 },
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{ 31833, 10, -4 },
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{ 30484, 10, -4 },
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{ 88986, 10, -4 },
{ 74956, 10, -4 },
{ 88986, 10, -4 },
{ 117553, 10, -4 },
{ 117553, 10, -4 }
},
y {
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{ 3838, 10, -3 },
{ 75748, 10, -4 },
{ 50551, 10, -4 },
{ 165538, 10, -4 },
{ 153586, 10, -4 },
{ 137491, 10, -4 },
{ 56738, 10, -4 },
{ 41852, 10, -4 },
{ 55932, 10, -4 },
{ 70368, 10, -4 },
{ 13336, 10, -4 },
{ 150538, 10, -4 },
{ 588, 10, -2 },
{ 51357, 10, -4 },
{ 47233, 10, -4 },
{ 64181, 10, -4 },
{ 3979, 10, -3 },
{ 62119, 10, -4 },
{ 69562, 10, -4 },
{ 675, 10, -2 },
{ 68305, 10, -4 },
{ 46427, 10, -4 },
{ 34409, 10, -4 },
{ 3838, 10, -3 },
{ 74943, 10, -4 },
{ 30332, 10, -4 },
{ 4338, 10, -3 },
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{ 3338, 10, -3 },
{ 62924, 10, -4 },
{ 24904, 10, -4 },
{ 84448, 10, -4 },
{ 4838, 10, -3 },
{ 2838, 10, -3 },
{ 55481, 10, -4 },
{ 69603, 10, -4 },
{ 56246, 10, -4 },
{ 4338, 10, -3 },
{ 3338, 10, -3 },
{ 17461, 10, -4 },
{ 22841, 10, -4 },
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{ 101396, 10, -4 },
{ 5893, 10, -4 },
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{ 150538, 10, -4 },
{ 135538, 10, -4 },
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{ 155538, 10, -4 },
{ 150538, 10, -4 },
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{ 150538, 10, -4 },
{ 155538, 10, -4 },
{ 150538, 10, -4 },
{ 155538, 10, -4 },
{ 140538, 10, -4 },
{ 150538, 10, -4 },
{ 140538, 10, -4 },
{ 135538, 10, -4 },
{ 145538, 10, -4 },
{ 63415, 10, -4 },
{ 48437, 10, -4 },
{ 56236, 10, -4 },
{ 50153, 10, -4 },
{ 42354, 10, -4 },
{ 67457, 10, -4 },
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{ 62885, 10, -4 },
{ 47389, 10, -4 },
{ 31489, 10, -4 },
{ 39288, 10, -4 },
{ 32857, 10, -4 },
{ 77863, 10, -4 },
{ 70064, 10, -4 },
{ 24663, 10, -4 },
{ 2724, 10, -3 },
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{ 76261, 10, -4 },
{ 47999, 10, -4 },
{ 5458, 10, -3 },
{ 2218, 10, -3 },
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{ 50867, 10, -4 },
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{ 4648, 10, -3 },
{ 3028, 10, -3 },
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{ 27456, 10, -4 },
{ 81895, 10, -4 },
{ 90612, 10, -4 },
{ 3341, 10, -4 },
{ 97294, 10, -4 },
{ 106011, 10, -4 },
{ 0, 10, 0 },
{ 109351, 10, -4 },
{ 141615, 10, -4 },
{ 134712, 10, -4 },
{ 156364, 10, -4 },
{ 149462, 10, -4 },
{ 130789, 10, -4 },
{ 130789, 10, -4 },
{ 160288, 10, -4 },
{ 160288, 10, -4 },
{ 134712, 10, -4 },
{ 141615, 10, -4 },
{ 144338, 10, -4 },
{ 161738, 10, -4 },
{ 144338, 10, -4 },
{ 161738, 10, -4 },
{ 161738, 10, -4 },
{ 137438, 10, -4 },
{ 129338, 10, -4 },
{ 141391, 10, -4 },
{ 149686, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
12,
14,
19,
21,
23,
25,
28,
28,
30,
32,
32,
33,
33,
34,
35,
39,
41,
43,
44,
45,
46,
47,
60,
60,
61,
62,
63,
64
},
aid2 {
42,
48,
22,
1,
20,
10,
2,
30,
34,
35,
41,
42,
43,
44,
39,
40,
40,
45,
46,
47,
48,
49,
49,
61,
62,
63,
65,
64,
65
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 136, 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 10
},
{
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 4
},
{
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 15
},
{
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 '00000371F07FB8000000000000000000000000000001A20000003C78
F102000000006801D400001E00100800000DBCE19A073E8E93C81600A802317754008288203122
2008D8A1BEECD81F76FAC4F1BBB4702A64D611DEE987BAD9F28EA0000100001040004000020000
208000A00009080000'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 "(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-(1-piperidyl)penta-2,4-
dien-1-one;(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxyindan-1-yl]
amino]-5-oxo-pentyl]-N-tert-butyl-4-(3-pyridylmethyl)piperazine-2-carboxamide"
},
{
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 "(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-(1-piperidinyl)-1-penta
-2,4-dienone;(2S)-N-tert-butyl-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-
dihydro-1H-inden-1-yl]amino]-5-oxo-4-(phenylmethyl)pentyl]-4-(3-pyridinylmethy
l)-2-piperazinecarboxamide"
},
{
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 "(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin
-1-ylpenta-2,4-dien-1-one;(2S)-1-[(2S,4R)-4-benzyl-2-hydr
oxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino
]-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-c
arboxamide"
},
{
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 "(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4
-dien-1-one;(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihyd
ro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)pipera
zine-2-carboxamide"
},
{
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 "(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-yl-penta-2,
4-dien-1-one;(2S)-N-tert-butyl-1-[(2S,4R)-2-oxidanyl-5-[[(1S,2R)-2-oxidanyl-2,
3-dihydro-1H-inden-1-yl]amino]-5-oxidanylidene-4-(phenylmethyl)pentyl]-4-(pyri
din-3-ylmethyl)piperazine-2-carboxamide"
},
{
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 "(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidino-penta-2,4-di
en-1-one;(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxyindan-1-yl]am
ino]-5-keto-pentyl]-N-tert-butyl-4-(3-pyridylmethyl)piperazine-2-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C36H47N5O4.C17H19NO3/c1-36(2,3)39-35(45)31-24-40(
22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)3
8-33-30-14-8-7-13-27(30)20-32(33)43;19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-
16(12-14)21-13-20-15/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)
(H,39,45);2-3,6-9,12H,1,4-5,10-11,13H2/b;6-2+,7-3+/t28-,29+,31+,32-,33+;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RHKBNCVFBZUVTD-FWANGDIGSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "898.49929847"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C53H66N6O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "899.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)NC(=O)C1CN(CCN1CC(CC(CC2=CC=CC=C2)C(=O)NC3C(CC4=CC
=CC=C34)O)O)CC5=CN=CC=C5.C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H](C[C@@H](CC2=CC=CC=C2)C(
=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O)CC5=CN=CC=C5.C1CCN(CC1)C(=O)/C=C/C=C/C2=CC
3=C(C=C2)OCO3"
},
{
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 { 157, 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 "898.49929847"
}
},
count {
heavy-atom 66,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}