PC-Compounds ::= {
{
id {
id cid 9861730
},
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
},
element {
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
16,
16,
16,
17,
18,
18,
19,
19,
20,
20,
21,
23,
23,
23
},
aid2 {
9,
13,
15,
23,
22,
18,
22,
43,
19,
22,
44,
8,
9,
11,
24,
8,
10,
12,
25,
26,
27,
10,
28,
29,
30,
12,
31,
32,
33,
34,
14,
15,
17,
35,
20,
17,
18,
19,
36,
21,
37,
38,
39,
40,
21,
42,
41,
45,
46,
47
},
order {
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,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 8,
top 9,
bottom 11,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 8,
top 12,
bottom 10,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 10,
bottom 6,
below 28,
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
},
conformers {
{
x {
{ 68741, 10, -4 },
{ 57269, 10, -4 },
{ 27686, 10, -4 },
{ 41874, 10, -4 },
{ 26176, 10, -4 },
{ 86694, 10, -4 },
{ 89282, 10, -4 },
{ 81916, 10, -4 },
{ 72967, 10, -4 },
{ 69547, 10, -4 },
{ 100683, 10, -4 },
{ 103272, 10, -4 },
{ 58779, 10, -4 },
{ 54553, 10, -4 },
{ 53043, 10, -4 },
{ 40364, 10, -4 },
{ 44591, 10, -4 },
{ 461, 10, -2 },
{ 30403, 10, -4 },
{ 43081, 10, -4 },
{ 38855, 10, -4 },
{ 31912, 10, -4 },
{ 51534, 10, -4 },
{ 84494, 10, -4 },
{ 91482, 10, -4 },
{ 85094, 10, -4 },
{ 75785, 10, -4 },
{ 77287, 10, -4 },
{ 67604, 10, -4 },
{ 63689, 10, -4 },
{ 98734, 10, -4 },
{ 106623, 10, -4 },
{ 109211, 10, -4 },
{ 105221, 10, -4 },
{ 58109, 10, -4 },
{ 36808, 10, -4 },
{ 51179, 10, -4 },
{ 50484, 10, -4 },
{ 30943, 10, -4 },
{ 24414, 10, -4 },
{ 32678, 10, -4 },
{ 39525, 10, -4 },
{ 4543, 10, -3 },
{ 2, 10, 0 },
{ 56612, 10, -4 },
{ 47977, 10, -4 },
{ 46455, 10, -4 }
},
y {
{ 6295, 10, -4 },
{ 22678, 10, -4 },
{ -40764, 10, -4 },
{ -30829, 10, -4 },
{ -23509, 10, -4 },
{ 21278, 10, -4 },
{ 30937, 10, -4 },
{ 40764, 10, -4 },
{ 15358, 10, -4 },
{ 24755, 10, -4 },
{ 1619, 10, -3 },
{ 25849, 10, -4 },
{ 5423, 10, -4 },
{ -364, 10, -3 },
{ 13615, 10, -4 },
{ -13574, 10, -4 },
{ -4511, 10, -4 },
{ -21766, 10, -4 },
{ -14446, 10, -4 },
{ 12743, 10, -4 },
{ 368, 10, -3 },
{ -317, 10, -2 },
{ 3087, 10, -3 },
{ 13068, 10, -4 },
{ 39148, 10, -4 },
{ 46087, 10, -4 },
{ 41683, 10, -4 },
{ 1091, 10, -3 },
{ 30643, 10, -4 },
{ 22723, 10, -4 },
{ 10304, 10, -4 },
{ 14412, 10, -4 },
{ 24072, 10, -4 },
{ 31735, 10, -4 },
{ -8718, 10, -4 },
{ -8496, 10, -4 },
{ -25322, 10, -4 },
{ -17382, 10, -4 },
{ -827, 10, -3 },
{ -12841, 10, -4 },
{ 314, 10, -3 },
{ 17822, 10, -4 },
{ -35908, 10, -4 },
{ -24049, 10, -4 },
{ 34426, 10, -4 },
{ 35948, 10, -4 },
{ 27313, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
9,
13,
13,
14,
15,
17,
20
},
aid2 {
24,
25,
1,
14,
15,
17,
20,
21,
21
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 434, 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 "2021.10.14"
},
value ival 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 4
},
{
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 "2021.10.14"
},
value binary '00000371E07B30000000000000000000000000000001830000003C60
80000000000000010000001E00100000000D14E19806330682C004008802204210000208002020
000888800E88888D262284F11B863822ACD6130AA80790D0F20EA0000100000040004000020000
108001800004000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "5-[4-methoxy-3-[(1S,2S,4R)-norbornan-2-yl]oxy-phenyl]hexah
ydropyrimidin-2-one"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "5-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyp
henyl]-1,3-diazinan-2-one"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "5-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]hep
tanyl]oxy]-4-methoxyphenyl]-1,3-diazinan-2-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "5-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyp
henyl]-1,3-diazinan-2-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "5-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxy-
phenyl]-1,3-diazinan-2-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "5-[4-methoxy-3-[(1S,2S,4R)-norbornan-2-yl]oxy-phenyl]hexah
ydropyrimidin-2-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C18H24N2O3/c1-22-15-5-4-12(14-9-19-18(21)20-10-14
)8-17(15)23-16-7-11-2-3-13(16)6-11/h4-5,8,11,13-14,16H,2-3,6-7,9-10H2,1H3,(H2,
19,20,21)/t11-,13+,16+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LITNEAPWQHVPOK-FFSVYQOJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 26, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "316.17869263"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H24N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "316.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=C(C=C(C=C1)C2CNC(=O)NC2)OC3CC4CCC3C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=C(C=C(C=C1)C2CNC(=O)NC2)O[C@H]3C[C@@H]4CC[C@H]3C4"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 596, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "316.17869263"
}
},
count {
heavy-atom 23,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}