PC-Compounds ::= {
{
id {
id cid 57396944
},
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
},
element {
o,
o,
o,
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,
3,
4,
4,
4,
5,
5,
5,
5,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21
},
aid2 {
6,
14,
6,
15,
19,
44,
8,
10,
16,
6,
7,
9,
13,
10,
8,
22,
23,
11,
24,
12,
25,
26,
27,
28,
12,
29,
30,
31,
32,
17,
18,
15,
33,
34,
35,
36,
37,
38,
39,
19,
40,
20,
41,
21,
21,
42,
43
},
order {
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,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 7,
bottom 9,
below 13,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 4,
top 11,
bottom 7,
below 24,
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
},
conformers {
{
x {
{ 41191, 10, -4 },
{ 57362, 10, -4 },
{ 22631, 10, -4 },
{ 55016, 10, -4 },
{ 37271, 10, -4 },
{ 49482, 10, -4 },
{ 42049, 10, -4 },
{ 34683, 10, -4 },
{ 24554, 10, -4 },
{ 57772, 10, -4 },
{ 20367, 10, -4 },
{ 16783, 10, -4 },
{ 38142, 10, -4 },
{ 43948, 10, -4 },
{ 53942, 10, -4 },
{ 61172, 10, -4 },
{ 29951, 10, -4 },
{ 47206, 10, -4 },
{ 30823, 10, -4 },
{ 48077, 10, -4 },
{ 39885, 10, -4 },
{ 38871, 10, -4 },
{ 48181, 10, -4 },
{ 32483, 10, -4 },
{ 284, 10, -2 },
{ 20145, 10, -4 },
{ 6352, 10, -3 },
{ 60683, 10, -4 },
{ 14289, 10, -4 },
{ 20557, 10, -4 },
{ 13406, 10, -4 },
{ 11259, 10, -4 },
{ 4438, 10, -3 },
{ 37842, 10, -4 },
{ 59957, 10, -4 },
{ 53079, 10, -4 },
{ 56287, 10, -4 },
{ 64989, 10, -4 },
{ 66058, 10, -4 },
{ 24332, 10, -4 },
{ 52285, 10, -4 },
{ 53696, 10, -4 },
{ 40426, 10, -4 },
{ 23172, 10, -4 }
},
y {
{ -5205, 10, -4 },
{ -577, 10, -3 },
{ -22352, 10, -4 },
{ 15591, 10, -4 },
{ 9043, 10, -4 },
{ 387, 10, -4 },
{ 28529, 10, -4 },
{ 18702, 10, -4 },
{ 1097, 10, -4 },
{ 5979, 10, -4 },
{ 16726, 10, -4 },
{ 739, 10, -3 },
{ -919, 10, -4 },
{ -14818, 10, -4 },
{ -15167, 10, -4 },
{ 23471, 10, -4 },
{ -6654, 10, -4 },
{ -5145, 10, -4 },
{ -16616, 10, -4 },
{ -15107, 10, -4 },
{ -20843, 10, -4 },
{ 33852, 10, -4 },
{ 29448, 10, -4 },
{ 26913, 10, -4 },
{ -3767, 10, -4 },
{ -3262, 10, -4 },
{ 8301, 10, -4 },
{ 504, 10, -4 },
{ 17949, 10, -4 },
{ 22923, 10, -4 },
{ 219, 10, -3 },
{ 10205, 10, -4 },
{ -21003, 10, -4 },
{ -15895, 10, -4 },
{ -16667, 10, -4 },
{ -21307, 10, -4 },
{ 27288, 10, -4 },
{ 28357, 10, -4 },
{ 19654, 10, -4 },
{ -4034, 10, -4 },
{ -1589, 10, -4 },
{ -17727, 10, -4 },
{ -27019, 10, -4 },
{ -28529, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
8,
13,
13,
17,
18,
19,
20
},
aid2 {
13,
24,
17,
18,
19,
20,
21,
21
}
}
}
}
}
},
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 { 396, 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 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
value ival 1
},
{
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 '00000371E07A30000000000000000000000000000001200000003C60
80000000160000010000001E00000800000E2CE19806320E830006008002204200000200002020
000888000E08881B2622829112A7700024C0119E9807B0E0FC0F80000100000000000000028000
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 "3-[(1'S,5'R)-2'-methylspiro[1,3-dioxolane-2,4
'-2-azabicyclo[3.3.1]nonane]-5'-yl]phenol"
},
{
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 "3-[(1'S,5'R)-2'-methyl-5'-spiro[1,3-dioxolane-2,4
'-2-azabicyclo[3.3.1]nonane]yl]phenol"
},
{
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 "3-[(1'S,5'R)-2'-methylspiro[1
,3-dioxolane-2,4'-2-azabicyclo[3.3.1]nonane]-5'-yl]phenol"
},
{
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 "3-[(1'S,5'R)-2'-methylspiro[1,3-dioxolane-2,4
'-2-azabicyclo[3.3.1]nonane]-5'-yl]phenol"
},
{
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 "3-[(1'S,5'R)-2'-methylspiro[1,3-dioxolane-2,4
'-2-azabicyclo[3.3.1]nonane]-5'-yl]phenol"
},
{
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 "3-[(1'S,5'R)-2'-methylspiro[1,3-dioxolane-2,4
'-2-azabicyclo[3.3.1]nonane]-5'-yl]phenol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C17H23NO3/c1-18-12-17(20-8-9-21-17)16(7-3-5-14(18
)11-16)13-4-2-6-15(19)10-13/h2,4,6,10,14,19H,3,5,7-9,11-12H2,1H3/t14-,16+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ATWLMIAHRVJNFI-GOEBONIOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 22, 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 "289.16779360"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H23NO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "289.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1CC2(C3(CCCC1C3)C4=CC(=CC=C4)O)OCCO2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1CC2([C@@]3(CCC[C@H]1C3)C4=CC(=CC=C4)O)OCCO2"
},
{
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 { 419, 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 "289.16779360"
}
},
count {
heavy-atom 21,
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
}
}
}