PC-Compounds ::= {
{
id {
id cid 5311346
},
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
},
element {
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
13,
13,
13,
14,
14,
15,
15,
16,
17,
17,
17,
18
},
aid2 {
6,
11,
8,
12,
16,
37,
5,
7,
10,
6,
8,
19,
9,
20,
11,
21,
22,
23,
24,
12,
14,
13,
25,
26,
27,
28,
15,
17,
29,
30,
16,
31,
18,
32,
18,
33,
34,
35,
36
},
order {
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,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 4,
top 6,
bottom 8,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 1,
top 5,
bottom 9,
below 20,
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
},
conformers {
{
x {
{ 29061, 10, -4 },
{ 55321, 10, -4 },
{ 55442, 10, -4 },
{ 29061, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 2, 10, 0 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 29176, 10, -4 },
{ 2, 10, 0 },
{ 55321, 10, -4 },
{ 20574, 10, -4 },
{ 465, 10, -2 },
{ 64421, 10, -4 },
{ 5548, 10, -3 },
{ 2069, 10, -3 },
{ 64501, 10, -4 },
{ 38066, 10, -4 },
{ 38066, 10, -4 },
{ 13891, 10, -4 },
{ 17909, 10, -4 },
{ 42675, 10, -4 },
{ 50646, 10, -4 },
{ 31364, 10, -4 },
{ 35269, 10, -4 },
{ 17909, 10, -4 },
{ 13891, 10, -4 },
{ 18387, 10, -4 },
{ 14482, 10, -4 },
{ 41095, 10, -4 },
{ 69754, 10, -4 },
{ 1449, 10, -3 },
{ 20762, 10, -4 },
{ 2689, 10, -3 },
{ 69882, 10, -4 },
{ 60799, 10, -4 }
},
y {
{ 8663, 10, -4 },
{ -6684, 10, -4 },
{ 34008, 10, -4 },
{ -12031, 10, -4 },
{ -6684, 10, -4 },
{ 3316, 10, -4 },
{ -6892, 10, -4 },
{ -11684, 10, -4 },
{ 8316, 10, -4 },
{ -2203, 10, -3 },
{ 3524, 10, -4 },
{ 3316, 10, -4 },
{ -2713, 10, -3 },
{ 18731, 10, -4 },
{ 8384, 10, -4 },
{ 24008, 10, -4 },
{ -37129, 10, -4 },
{ 188, 10, -2 },
{ -15184, 10, -4 },
{ 11816, 10, -4 },
{ -5831, 10, -4 },
{ -12729, 10, -4 },
{ -16434, 10, -4 },
{ -16434, 10, -4 },
{ -27831, 10, -4 },
{ -20883, 10, -4 },
{ 9361, 10, -4 },
{ 2463, 10, -4 },
{ -21329, 10, -4 },
{ -28277, 10, -4 },
{ 21769, 10, -4 },
{ 5223, 10, -4 },
{ -37201, 10, -4 },
{ -43329, 10, -4 },
{ -37058, 10, -4 },
{ 2188, 10, -3 },
{ 37129, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
6,
9,
9,
12,
14,
15,
16
},
aid2 {
19,
20,
12,
14,
15,
16,
18,
18
}
}
}
}
}
},
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 { 286, 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 4
},
{
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 1
},
{
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 2
},
{
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 '00000371E07230000000000000000000000000000000000000003C48
80000000000000B10000001E00000800000C3CE198063206830006008002204200000208002020
000888000E08880E272286B11B877820A5C01198B807F0D0B30E01000100000800000200020000
100000000000000000'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 "(4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-
b][1,4]oxazin-9-ol"
},
{
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 "(4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-[1]benzopyran
o[4,3-b][1,4]oxazin-9-ol"
},
{
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 "(4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-9-ol"
},
{
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 "(4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-
b][1,4]oxazin-9-ol"
},
{
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 "(4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-
b][1,4]oxazin-9-ol"
},
{
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 "(4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-
b][1,4]oxazin-9-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C14H19NO3/c1-2-5-15-6-7-17-14-11-8-10(16)3-4-13(1
1)18-9-12(14)15/h3-4,8,12,14,16H,2,5-7,9H2,1H3/t12-,14-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "YOILXOMTHPUMRG-TZMCWYRMSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 2, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "249.13649347"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C14H19NO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "249.30"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCN1CCOC2C1COC3=C2C=C(C=C3)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCN1CCO[C@H]2[C@H]1COC3=C2C=C(C=C3)O"
},
{
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 { 419, 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 "249.13649347"
}
},
count {
heavy-atom 18,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}