PC-Compounds ::= {
{
id {
id cid 44825453
},
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
},
element {
o,
o,
o,
n,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
5,
5,
6,
6,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
25
},
aid2 {
4,
12,
15,
17,
15,
10,
15,
7,
9,
14,
7,
11,
24,
25,
10,
11,
26,
13,
27,
12,
28,
13,
29,
30,
31,
16,
32,
33,
18,
34,
35,
19,
20,
21,
22,
23,
36,
37,
38,
39,
40,
41,
42,
43,
44,
24,
45,
25,
46,
47,
48
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
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
}
},
stereo {
tetrahedral {
center 9,
above 5,
top 11,
bottom 10,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 4,
top 9,
bottom 13,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 6,
top 9,
bottom 12,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 13,
bottom 11,
below 29,
parity counterclockwise,
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
},
conformers {
{
x {
{ 33039, 10, -4 },
{ 20627, 10, -4 },
{ 35627, 10, -4 },
{ 35627, 10, -4 },
{ 71193, 10, -4 },
{ 76698, 10, -4 },
{ 79429, 10, -4 },
{ 78356, 10, -4 },
{ 63344, 10, -4 },
{ 49617, 10, -4 },
{ 66764, 10, -4 },
{ 47028, 10, -4 },
{ 54394, 10, -4 },
{ 70861, 10, -4 },
{ 30627, 10, -4 },
{ 79351, 10, -4 },
{ 15627, 10, -4 },
{ 79019, 10, -4 },
{ 10627, 10, -4 },
{ 6967, 10, -4 },
{ 24287, 10, -4 },
{ 70198, 10, -4 },
{ 87509, 10, -4 },
{ 69866, 10, -4 },
{ 87177, 10, -4 },
{ 60436, 10, -4 },
{ 51816, 10, -4 },
{ 69671, 10, -4 },
{ 44828, 10, -4 },
{ 51216, 10, -4 },
{ 60526, 10, -4 },
{ 68549, 10, -4 },
{ 64794, 10, -4 },
{ 81664, 10, -4 },
{ 85418, 10, -4 },
{ 15996, 10, -4 },
{ 7527, 10, -4 },
{ 5258, 10, -4 },
{ 3867, 10, -4 },
{ 1598, 10, -4 },
{ 10067, 10, -4 },
{ 27387, 10, -4 },
{ 29657, 10, -4 },
{ 21187, 10, -4 },
{ 64934, 10, -4 },
{ 92978, 10, -4 },
{ 64397, 10, -4 },
{ 92441, 10, -4 }
},
y {
{ 2347, 10, -3 },
{ 515, 10, -3 },
{ -351, 10, -3 },
{ 1381, 10, -3 },
{ 6879, 10, -4 },
{ 22003, 10, -4 },
{ 12444, 10, -4 },
{ -38384, 10, -4 },
{ 12978, 10, -4 },
{ 18899, 10, -4 },
{ 22375, 10, -4 },
{ 28558, 10, -4 },
{ 38384, 10, -4 },
{ -3116, 10, -4 },
{ 515, 10, -3 },
{ -84, 10, -2 },
{ -351, 10, -3 },
{ -18395, 10, -4 },
{ -1217, 10, -3 },
{ 149, 10, -3 },
{ -851, 10, -3 },
{ -23105, 10, -4 },
{ -2368, 10, -3 },
{ -33099, 10, -4 },
{ -33674, 10, -4 },
{ 4991, 10, -4 },
{ 10688, 10, -4 },
{ 30363, 10, -4 },
{ 36768, 10, -4 },
{ 43708, 10, -4 },
{ 39304, 10, -4 },
{ -8868, 10, -4 },
{ -1837, 10, -4 },
{ -2648, 10, -4 },
{ -9679, 10, -4 },
{ -1527, 10, -3 },
{ -1754, 10, -3 },
{ -907, 10, -3 },
{ -388, 10, -3 },
{ 459, 10, -3 },
{ 6859, 10, -4 },
{ -3141, 10, -4 },
{ -1161, 10, -3 },
{ -1388, 10, -3 },
{ -19829, 10, -4 },
{ -20759, 10, -4 },
{ -3602, 10, -3 },
{ -3695, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
10,
11,
12,
18,
18,
22,
23
},
aid2 {
24,
25,
26,
27,
28,
29,
22,
23,
24,
25
}
}
}
}
}
},
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 { 543, 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 7
},
{
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 0
},
{
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 5
},
{
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 '00000371E07BB0000000000000000000000000000001E20400002C58
00000000100000018000001E000C0000000C7CE19A063E8892181400AA0230675C008280203102
2038D8203864980A6062C0D1919C2008668600C8C806B010000A00000000000000000000000000
000000010200081000'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 "tert-butyl
(1R,2S,6S,7S)-3-[2-(4-pyridyl)ethyl]-8-oxa-3,4,5,9-tetrazatricyclo[5.2.1.02,6
]dec-4-ene-9-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 "(1R,2S,6S,7S)-3-(2-pyridin-4-ylethyl)-8-oxa-3,4,5,9-tetraz
atricyclo[5.2.1.02,6]dec-4-ene-9-carboxylic acid tert-butyl ester"
},
{
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 "tert-butyl
(1R,2S,6S,7S)-3-(2-pyridin-4-ylethyl)-8-oxa-3,4,5
,9-tetrazatricyclo[5.2.1.02,6]dec-4-ene-9-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 "tert-butyl
(1R,2S,6S,7S)-3-(2-pyridin-4-ylethyl)-8-oxa-3,4,5,9-tetrazatricyclo[5.2.1.02,
6]dec-4-ene-9-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 "tert-butyl
(1R,2S,6S,7S)-3-(2-pyridin-4-ylethyl)-8-oxa-3,4,5,9-tetrazatricyclo[5.2.1.02,
6]dec-4-ene-9-carboxylate"
},
{
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 "(1R,2S,6S,7S)-3-[2-(4-pyridyl)ethyl]-8-oxa-3,4,5,9-tetraza
tricyclo[5.2.1.02,6]dec-4-ene-9-carboxylic acid tert-butyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C17H23N5O3/c1-17(2,3)24-16(23)22-12-10-13(25-22)1
4-15(12)21(20-19-14)9-6-11-4-7-18-8-5-11/h4-5,7-8,12-15H,6,9-10H2,1-3H3/t12-,1
3+,14-,15-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ANOKHENGFVYZOL-LXTVHRRPSA-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 "345.18008961"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H23N5O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "345.4"
},
{
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)OC(=O)N1C2CC(O1)C3C2N(N=N3)CCC4=CC=NC=C4"
},
{
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)OC(=O)N1[C@@H]2C[C@H](O1)[C@@H]3[C@@H]2N(N=N3)CCC4
=CC=NC=C4"
},
{
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 { 796, 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 "345.18008961"
}
},
count {
heavy-atom 25,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}