PC-Compounds ::= {
{
id {
id cid 24905376
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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,
3,
4,
4,
5,
5,
6,
6,
7,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
18,
19,
19,
19,
19,
20,
20,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
33,
33,
34,
35,
35,
36,
37,
37,
37,
38,
38,
39,
39,
39,
40,
40,
40,
42,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
48,
48,
48,
50,
50,
50
},
aid2 {
33,
34,
29,
37,
31,
88,
32,
89,
38,
97,
41,
48,
41,
42,
49,
17,
66,
67,
27,
42,
78,
28,
80,
81,
14,
34,
43,
47,
43,
47,
49,
106,
107,
21,
22,
23,
21,
24,
25,
51,
22,
24,
26,
52,
23,
25,
26,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
28,
29,
68,
30,
69,
35,
70,
36,
71,
72,
32,
33,
73,
34,
74,
38,
75,
76,
36,
77,
41,
39,
40,
79,
82,
83,
44,
84,
85,
45,
86,
87,
46,
90,
91,
92,
93,
94,
95,
96,
98,
99,
100,
49,
50,
101,
102,
103,
104,
105
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
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 27,
above 11,
top 29,
bottom 28,
below 68,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 12,
top 30,
bottom 27,
below 69,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 2,
top 27,
bottom 35,
below 70,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 3,
top 32,
bottom 33,
below 73,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 4,
top 34,
bottom 31,
below 74,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 1,
top 31,
bottom 38,
below 75,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 1,
top 13,
bottom 32,
below 76,
parity clockwise,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 121602, 10, -4 },
{ 3135, 10, -3 },
{ 102634, 10, -4 },
{ 95911, 10, -4 },
{ 134335, 10, -4 },
{ 4001, 10, -3 },
{ 57331, 10, -4 },
{ 3135, 10, -3 },
{ 134335, 10, -4 },
{ 118179, 10, -4 },
{ 48671, 10, -4 },
{ 65991, 10, -4 },
{ 113512, 10, -4 },
{ 121602, 10, -4 },
{ 108512, 10, -4 },
{ 120322, 10, -4 },
{ 118179, 10, -4 },
{ 12654, 10, -3 },
{ 109817, 10, -4 },
{ 111268, 10, -4 },
{ 12654, 10, -3 },
{ 109817, 10, -4 },
{ 111268, 10, -4 },
{ 118179, 10, -4 },
{ 120324, 10, -4 },
{ 101449, 10, -4 },
{ 48671, 10, -4 },
{ 57331, 10, -4 },
{ 4001, 10, -3 },
{ 57331, 10, -4 },
{ 108512, 10, -4 },
{ 105421, 10, -4 },
{ 118512, 10, -4 },
{ 113512, 10, -4 },
{ 4001, 10, -3 },
{ 48671, 10, -4 },
{ 2269, 10, -3 },
{ 124389, 10, -4 },
{ 1403, 10, -3 },
{ 2269, 10, -3 },
{ 48671, 10, -4 },
{ 4001, 10, -3 },
{ 105421, 10, -4 },
{ 5369, 10, -4 },
{ 1403, 10, -3 },
{ 4001, 10, -3 },
{ 118512, 10, -4 },
{ 4001, 10, -3 },
{ 124389, 10, -4 },
{ 3135, 10, -3 },
{ 132465, 10, -4 },
{ 114892, 10, -4 },
{ 109927, 10, -4 },
{ 132646, 10, -4 },
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{ 107696, 10, -4 },
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{ 2269, 10, -4 },
{ 0, 10, 0 },
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{ 1093, 10, -3 },
{ 866, 10, -3 },
{ 1713, 10, -3 },
{ 137979, 10, -4 },
{ 4621, 10, -3 },
{ 4001, 10, -3 },
{ 3381, 10, -3 },
{ 42131, 10, -4 },
{ 46116, 10, -4 },
{ 2825, 10, -3 },
{ 25981, 10, -4 },
{ 3445, 10, -3 },
{ 123966, 10, -4 },
{ 114156, 10, -4 }
},
y {
{ 23561, 10, -4 },
{ 81628, 10, -4 },
{ 596, 10, -3 },
{ 26651, 10, -4 },
{ 7005, 10, -4 },
{ 46628, 10, -4 },
{ 46628, 10, -4 },
{ 91628, 10, -4 },
{ 61872, 10, -4 },
{ 135986, 10, -4 },
{ 91628, 10, -4 },
{ 81628, 10, -4 },
{ 39438, 10, -4 },
{ 45316, 10, -4 },
{ 54827, 10, -4 },
{ 72052, 10, -4 },
{ 125986, 10, -4 },
{ 111503, 10, -4 },
{ 111503, 10, -4 },
{ 107152, 10, -4 },
{ 121158, 10, -4 },
{ 121158, 10, -4 },
{ 117605, 10, -4 },
{ 108475, 10, -4 },
{ 102384, 10, -4 },
{ 106675, 10, -4 },
{ 81628, 10, -4 },
{ 76628, 10, -4 },
{ 76628, 10, -4 },
{ 66628, 10, -4 },
{ 1405, 10, -3 },
{ 23561, 10, -4 },
{ 1405, 10, -3 },
{ 29438, 10, -4 },
{ 66628, 10, -4 },
{ 61628, 10, -4 },
{ 76628, 10, -4 },
{ 596, 10, -3 },
{ 81628, 10, -4 },
{ 66628, 10, -4 },
{ 51628, 10, -4 },
{ 96628, 10, -4 },
{ 45316, 10, -4 },
{ 76628, 10, -4 },
{ 61628, 10, -4 },
{ 106628, 10, -4 },
{ 54827, 10, -4 },
{ 36628, 10, -4 },
{ 62917, 10, -4 },
{ 31628, 10, -4 },
{ 109676, 10, -4 },
{ 115063, 10, -4 },
{ 101099, 10, -4 },
{ 120082, 10, -4 },
{ 126984, 10, -4 },
{ 126984, 10, -4 },
{ 120082, 10, -4 },
{ 122765, 10, -4 },
{ 11581, 10, -3 },
{ 1035, 10, -2 },
{ 1035, 10, -2 },
{ 97011, 10, -4 },
{ 99088, 10, -4 },
{ 110584, 10, -4 },
{ 100784, 10, -4 },
{ 139086, 10, -4 },
{ 139086, 10, -4 },
{ 84728, 10, -4 },
{ 73528, 10, -4 },
{ 82828, 10, -4 },
{ 60802, 10, -4 },
{ 67704, 10, -4 },
{ 1502, 10, -3 },
{ 29684, 10, -4 },
{ 1502, 10, -3 },
{ 32253, 10, -4 },
{ 63528, 10, -4 },
{ 94728, 10, -4 },
{ 82828, 10, -4 },
{ 78528, 10, -4 },
{ 87828, 10, -4 },
{ 3242, 10, -4 },
{ 0, 10, 0 },
{ 86377, 10, -4 },
{ 86377, 10, -4 },
{ 60802, 10, -4 },
{ 67704, 10, -4 },
{ 296, 10, -4 },
{ 22502, 10, -4 },
{ 434, 10, -2 },
{ 81997, 10, -4 },
{ 73528, 10, -4 },
{ 71258, 10, -4 },
{ 66997, 10, -4 },
{ 58528, 10, -4 },
{ 56258, 10, -4 },
{ 1989, 10, -4 },
{ 106628, 10, -4 },
{ 112828, 10, -4 },
{ 106628, 10, -4 },
{ 30802, 10, -4 },
{ 37704, 10, -4 },
{ 36997, 10, -4 },
{ 28528, 10, -4 },
{ 26258, 10, -4 },
{ 77068, 10, -4 },
{ 727, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
13,
13,
14,
15,
15,
27,
28,
29,
31,
32,
33,
34
},
aid2 {
14,
43,
47,
43,
47,
11,
12,
2,
3,
4,
38,
13
}
}
}
}
}
},
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 { 866, 10, 0 }
},
{
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 13
},
{
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 11
},
{
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 '00000371F07FBC000000000000000000000000000001624000003060
C1820000000000018000001E00180800000DBCE18306071806C81600AA0223F33C0010800B3280
A0154881880048835C1200A9201F50000F9E029B2183FCF9E39E00000000000000000000048000
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 "adamantan-1-amine;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydrox
ymethyl)tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxamide;ethyl
(3R,4R,5S)-4-acetamido-5-amino-3-(1-ethylpropoxy)cyclohexene-1-carboxylate"
},
{
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 "(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-1-cyclohex
enecarboxylic acid ethyl
ester;1-adamantanamine;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxo
lanyl]-1,2,4-triazole-3-carboxamide"
},
{
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 "adamantan-1-amine;1-[(2R,3R,4S,5R<
/I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;
ethyl
(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexe
ne-1-carboxylate"
},
{
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 "adamantan-1-amine;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydrox
ymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;ethyl
(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate"
},
{
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 "adamantan-1-amine;ethyl
(3R,4R,5S)-4-acetamido-5-azanyl-3-pentan-3-yloxy-cyclohexene-1-carboxylate;1-
[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,2,4-triazole-
3-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 "(3R,4R,5S)-4-acetamido-5-amino-3-(1-ethylpropoxy)cyclohexe
ne-1-carboxylic acid ethyl
ester;1-adamantylamine;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofu
ran-2-yl]-1,2,4-triazole-3-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/C16H28N2O4.C10H17N.C8H12N4O5/c1-5-12(6-2)22-14-9-
11(16(20)21-7-3)8-13(17)15(14)18-10(4)19;11-10-4-7-1-8(5-10)3-9(2-7)6-10;9-6(1
6)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h9,12-15H,5-8,17H2,1-4H3,(H,18,19);7-
9H,1-6,11H2;2-5,8,13-15H,1H2,(H2,9,16)/t13-,14+,15+;;3-,4-,5-,8-/m0.1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QVIZILIQOUAHJG-MIKIMIATSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "707.42177642"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C34H57N7O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "707.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)OCC.C1C2CC3CC1CC(C2)(C3)
N.C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=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 "CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC.C1C2CC
3CC1CC(C2)(C3)N.C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=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 { 26, 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 "707.42177642"
}
},
count {
heavy-atom 50,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}